Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M062X_opt_n-octanol.com Output=isavuconazole_2113413_M062X_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-24477.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= 24479. 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=n-octanol) ---------------------------------------------------------------------- 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=25,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 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=25,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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 = 0.00931 SCF Done: E(RM062X) = -1754.22167866 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97215 -25.28385 -25.27360 -19.67205 -14.86821 Alpha occ. eigenvalues -- -14.80862 -14.77745 -14.77331 -14.76597 -10.66035 Alpha occ. eigenvalues -- -10.65978 -10.64919 -10.63887 -10.62996 -10.62044 Alpha occ. eigenvalues -- -10.61137 -10.61095 -10.60542 -10.60099 -10.60071 Alpha occ. eigenvalues -- -10.60013 -10.59163 -10.58999 -10.58573 -10.57914 Alpha occ. eigenvalues -- -10.57825 -10.57698 -10.57153 -10.56726 -10.54915 Alpha occ. eigenvalues -- -8.31751 -6.23718 -6.23490 -6.23304 -1.37945 Alpha occ. eigenvalues -- -1.37409 -1.21912 -1.19041 -1.09415 -1.03026 Alpha occ. eigenvalues -- -1.02451 -1.01347 -0.98566 -0.96503 -0.95139 Alpha occ. eigenvalues -- -0.90811 -0.90550 -0.86449 -0.86201 -0.85428 Alpha occ. eigenvalues -- -0.84560 -0.81359 -0.74934 -0.73363 -0.72795 Alpha occ. eigenvalues -- -0.71603 -0.70864 -0.70635 -0.69544 -0.66316 Alpha occ. eigenvalues -- -0.65011 -0.64101 -0.63930 -0.63528 -0.61761 Alpha occ. eigenvalues -- -0.61396 -0.59781 -0.59464 -0.57714 -0.56876 Alpha occ. eigenvalues -- -0.56784 -0.56384 -0.54944 -0.53926 -0.53596 Alpha occ. eigenvalues -- -0.53165 -0.52261 -0.51360 -0.50936 -0.50792 Alpha occ. eigenvalues -- -0.50408 -0.49180 -0.49125 -0.47844 -0.47791 Alpha occ. eigenvalues -- -0.47170 -0.46359 -0.45335 -0.44666 -0.44489 Alpha occ. eigenvalues -- -0.44097 -0.43118 -0.42187 -0.42109 -0.40250 Alpha occ. eigenvalues -- -0.40123 -0.39132 -0.36842 -0.36500 -0.35769 Alpha occ. eigenvalues -- -0.35589 -0.34607 -0.34010 -0.33298 -0.32616 Alpha occ. eigenvalues -- -0.30899 -0.28616 -0.26973 Alpha virt. eigenvalues -- -0.06484 -0.03374 0.00159 0.01904 0.03619 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 -0.000233 0.000003 -0.000000 0.000000 -0.000000 -0.000020 22 C 0.012285 -0.000073 0.000002 0.000000 -0.000015 -0.000034 23 C -0.073986 -0.019501 0.000190 -0.000001 -0.000233 0.012394 24 C 0.340713 -0.048241 0.006378 0.000682 0.006407 -0.039659 25 C 4.818756 0.552303 -0.028214 -0.024267 -0.031028 0.502876 26 C 0.552303 4.942879 0.521266 -0.042678 -0.049192 -0.067017 27 C -0.028214 0.521266 4.833098 0.543254 -0.030693 -0.047812 28 C -0.024267 -0.042678 0.543254 4.911600 0.540921 -0.040519 29 C -0.031028 -0.049192 -0.030693 0.540921 4.855927 0.501676 30 C 0.502876 -0.067017 -0.047812 -0.040519 0.501676 4.974279 31 C 0.001062 0.005015 -0.037887 0.241639 -0.038013 0.004580 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 -0.006020 0.002647 0.000122 -0.000001 0.000003 -0.000200 38 H -0.034408 0.372837 -0.029848 0.003302 0.000552 0.004428 39 H 0.002503 -0.025586 0.379039 -0.039774 0.003657 0.000585 40 H 0.002699 0.000538 0.003724 -0.040651 0.379614 -0.025872 41 H -0.039198 0.004323 0.000495 0.003410 -0.032689 0.377949 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 0.001774 -0.000001 0.003546 2 F -0.000000 -0.000000 -0.000000 -0.001157 0.000376 0.000000 3 F 0.000000 0.000000 0.001830 -0.000010 -0.000009 0.000453 4 O 0.000000 0.000006 0.000000 0.005347 0.000000 0.001421 5 H -0.000000 -0.000041 -0.000012 0.000325 -0.000000 -0.000104 6 N 0.000000 -0.039574 -0.027845 0.000000 0.000000 0.000000 7 N 0.000000 -0.046693 0.002605 -0.000027 -0.000000 0.000005 8 N 0.000000 0.004856 -0.041783 0.000008 -0.000000 0.000111 9 N -0.000000 -0.000000 -0.000000 0.000082 -0.000001 -0.000655 10 N 0.898254 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.406011 0.005454 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005874 0.395148 -0.000001 -0.000000 -0.000001 13 C 0.000000 -0.000110 0.001201 0.000209 0.000000 -0.004321 14 C -0.000000 0.000000 -0.000042 -0.003284 -0.000008 -0.024756 15 C 0.000000 0.000000 0.000089 -0.038046 0.000150 -0.021458 16 C 0.000000 0.000000 -0.000001 0.369134 0.002914 0.002299 17 C 0.000000 -0.000000 -0.000000 -0.021016 -0.041383 0.000097 18 C -0.000000 -0.000000 0.000000 0.005038 0.365238 0.000050 19 C -0.000000 0.000000 -0.000001 0.000688 -0.022855 0.000182 20 C 0.000000 0.000000 -0.000013 0.003265 0.003260 -0.007304 21 C -0.000000 0.000000 0.000004 -0.000670 0.000127 0.386645 22 C 0.000000 0.000000 0.000000 0.000880 -0.000007 -0.018345 23 C -0.000000 -0.000000 -0.000000 -0.000097 0.000000 0.000015 24 C -0.000002 0.000000 0.000000 -0.000000 0.000000 0.000438 25 C 0.001062 -0.000000 -0.000000 0.000000 -0.000000 -0.000022 26 C 0.005015 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.037887 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.241639 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.038013 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004580 -0.000000 0.000000 0.000000 -0.000000 -0.000006 31 C 4.675959 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.493045 -0.000090 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000090 0.462688 0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.503925 -0.000086 -0.000113 35 H -0.000000 -0.000000 -0.000000 -0.000086 0.515081 -0.000003 36 H 0.000000 0.000000 -0.000000 -0.000113 -0.000003 0.473713 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000194 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004657 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004809 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 0.001196 -0.000010 0.000000 0.001364 43 H -0.000000 -0.000001 -0.000007 -0.000008 -0.000000 0.000572 37 38 39 40 41 42 1 S -0.027575 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 0.007417 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002754 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000073 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000244 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003553 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.035483 9 N 0.004129 0.000021 0.000001 -0.000003 0.015005 -0.000004 10 N 0.000000 -0.000000 0.000553 0.000536 -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 -0.001835 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.385922 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000001 -0.027281 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.001434 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 0.000131 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000209 21 C -0.000066 0.000000 0.000000 -0.000000 -0.000033 0.000949 22 C 0.002030 -0.000002 -0.000000 0.000000 -0.000287 0.000273 23 C 0.361421 0.004751 0.000005 0.000001 0.000607 -0.000000 24 C -0.004153 -0.010610 -0.000164 -0.000162 -0.010862 0.000000 25 C -0.006020 -0.034408 0.002503 0.002699 -0.039198 0.000000 26 C 0.002647 0.372837 -0.025586 0.000538 0.004323 -0.000000 27 C 0.000122 -0.029848 0.379039 0.003724 0.000495 -0.000000 28 C -0.000001 0.003302 -0.039774 -0.040651 0.003410 0.000000 29 C 0.000003 0.000552 0.003657 0.379614 -0.032689 -0.000000 30 C -0.000200 0.004428 0.000585 -0.025872 0.377949 -0.000000 31 C 0.000000 -0.000194 -0.004657 -0.004809 -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 0.001196 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 0.001364 37 H 0.465041 0.001664 -0.000000 0.000000 -0.000008 0.000000 38 H 0.001664 0.537423 -0.003976 0.000015 -0.000127 0.000000 39 H -0.000000 -0.003976 0.516774 -0.000128 0.000014 0.000000 40 H 0.000000 0.000015 -0.000128 0.518396 -0.003917 -0.000000 41 H -0.000008 -0.000127 0.000014 -0.003917 0.520447 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.495806 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018229 43 1 S 0.000049 2 F -0.000000 3 F 0.000300 4 O 0.000044 5 H 0.000122 6 N -0.000144 7 N 0.000218 8 N -0.042323 9 N -0.000003 10 N 0.000000 11 C 0.000162 12 C 0.000979 13 C 0.388450 14 C -0.041369 15 C 0.005620 16 C -0.000083 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000058 21 C -0.003713 22 C -0.000058 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 -0.000007 34 H -0.000008 35 H -0.000000 36 H 0.000572 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018229 43 H 0.509013 Mulliken charges: 1 1 S 0.340164 2 F -0.297896 3 F -0.290682 4 O -0.590857 5 H 0.380928 6 N -0.519871 7 N -0.337893 8 N -0.285416 9 N -0.504245 10 N -0.514460 11 C 0.220282 12 C 0.286528 13 C -0.094429 14 C 0.295263 15 C -0.130920 16 C -0.136396 17 C 0.322151 18 C -0.173142 19 C -0.118764 20 C 0.336213 21 C -0.157894 22 C 0.088540 23 C -0.391484 24 C 0.249924 25 C 0.065318 26 C -0.154729 27 C -0.113388 28 C 0.042503 29 C -0.108011 30 C -0.146945 31 C 0.259228 32 H 0.176710 33 H 0.199579 34 H 0.173851 35 H 0.177205 36 H 0.206105 37 H 0.200966 38 H 0.154156 39 H 0.171156 40 H 0.170020 41 H 0.164877 42 H 0.185407 43 H 0.200349 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.340164 2 F -0.297896 3 F -0.290682 4 O -0.209929 6 N -0.519871 7 N -0.337893 8 N -0.285416 9 N -0.504245 10 N -0.514460 11 C 0.396993 12 C 0.486107 13 C 0.291327 14 C 0.295263 15 C -0.130920 16 C 0.037455 17 C 0.322151 18 C 0.004063 19 C -0.118764 20 C 0.336213 21 C 0.048211 22 C 0.088540 23 C -0.190517 24 C 0.249924 25 C 0.065318 26 C -0.000574 27 C 0.057768 28 C 0.042503 29 C 0.062009 30 C 0.017932 31 C 0.259228 Electronic spatial extent (au): = 99986.6232 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8661 Y= -4.4086 Z= -2.8911 Tot= 6.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -159.2284 YY= -238.2960 ZZ= -297.6045 XY= 23.8497 XZ= 29.1268 YZ= -68.2294 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 72.4812 YY= -6.5864 ZZ= -65.8948 XY= 23.8497 XZ= 29.1268 YZ= -68.2294 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -964.4569 YYY= -4687.4837 ZZZ= -6295.0602 XYY= -169.9201 XXY= -1183.9728 XXZ= -1078.9126 XZZ= -163.7101 YZZ= -2934.4484 YYZ= -2059.0740 XYZ= 279.4650 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7461.3513 YYYY= -69828.3203 ZZZZ= -117006.4697 XXXY= -6847.5198 XXXZ= -3898.1424 YYYX= -6445.2734 YYYZ= -36881.4773 ZZZX= -2862.0748 ZZZY= -58402.8104 XXYY= -10508.5634 XXZZ= -12166.9115 YYZZ= -38937.7931 XXYZ= -8135.7460 YYXZ= 917.4559 ZZXY= -413.6110 N-N= 2.863366196036D+03 E-N=-9.832391395745D+03 KE= 1.742187762086D+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 -0.000346190 0.000835474 0.000922694 2 9 -0.002174047 -0.000843006 -0.000687970 3 9 -0.001699031 0.000491706 0.000385104 4 8 -0.000139930 -0.000243513 -0.003577854 5 1 -0.000969227 0.000570583 0.003295169 6 7 -0.000443426 -0.000591890 -0.001621397 7 7 0.000994468 0.001143902 -0.001110147 8 7 -0.000202213 0.000464717 -0.002524175 9 7 0.000209420 0.001087300 0.000312125 10 7 -0.000291034 0.000508993 0.001145595 11 6 -0.001621621 -0.003353483 -0.001261213 12 6 0.000552405 0.002342074 0.004982173 13 6 0.001077157 0.001206133 0.001594213 14 6 0.001764531 -0.001304839 0.001119588 15 6 -0.001502365 0.000918545 -0.001264538 16 6 0.000520729 0.000143409 0.000316415 17 6 0.002372311 0.001719097 0.000861331 18 6 -0.002124363 -0.001703699 0.000763077 19 6 0.000894032 0.003308111 -0.000607782 20 6 0.001644785 -0.003398616 -0.000005267 21 6 0.001294932 0.000141251 -0.000004119 22 6 0.000391727 -0.000216678 -0.002022871 23 6 -0.000692212 -0.000975100 0.000917350 24 6 -0.000199997 -0.000667692 -0.000402961 25 6 -0.000102613 0.000224306 0.000158611 26 6 -0.000380307 -0.001482668 0.000085950 27 6 -0.000668885 -0.000790279 0.001226943 28 6 0.000209833 -0.000258001 -0.000902789 29 6 0.000406434 0.001927242 0.000511936 30 6 0.000151935 0.000446039 -0.000033900 31 6 0.000530531 -0.000776452 -0.001957169 32 1 -0.000070691 -0.000091490 0.000230707 33 1 0.000287245 -0.000501955 0.000431955 34 1 0.000202604 0.000031388 0.000084203 35 1 0.000030703 -0.000009833 -0.000542050 36 1 0.000073603 -0.000401342 -0.000561927 37 1 0.000189910 -0.000095649 -0.000240899 38 1 -0.000049691 0.000445813 0.000357395 39 1 0.000112904 -0.000264297 -0.000556892 40 1 0.000136754 -0.000208077 -0.000484384 41 1 -0.000197441 0.000281323 0.000688627 42 1 0.000190444 -0.000816286 0.000156507 43 1 -0.000364112 0.000757440 -0.000177366 ------------------------------------------------------------------- Cartesian Forces: Max 0.004982173 RMS 0.001203294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003727879 RMS 0.000704621 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=-4.50431875D-04 EMin= 5.45476103D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02310148 RMS(Int)= 0.00023018 Iteration 2 RMS(Cart)= 0.00036785 RMS(Int)= 0.00000763 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000763 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 -0.00040 0.00000 -0.00139 -0.00139 3.23969 R3 2.52860 0.00243 0.00000 0.00421 0.00421 2.53281 R4 2.55378 -0.00159 0.00000 -0.00290 -0.00290 2.55088 R5 1.85559 -0.00345 0.00000 -0.00676 -0.00676 1.84882 R6 2.60942 0.00005 0.00000 0.00011 0.00011 2.60952 R7 2.55736 0.00167 0.00000 0.00345 0.00345 2.56081 R8 2.49118 0.00373 0.00000 0.00623 0.00623 2.49741 R9 2.55366 0.00077 0.00000 0.00096 0.00096 2.55463 R10 2.49675 -0.00069 0.00000 -0.00115 -0.00115 2.49560 R11 2.53959 -0.00223 0.00000 -0.00416 -0.00416 2.53543 R12 2.74635 0.00090 0.00000 0.00238 0.00238 2.74873 R13 2.45501 0.00118 0.00000 0.00184 0.00184 2.45685 R14 2.60176 0.00153 0.00000 0.00320 0.00321 2.60496 R15 2.18717 0.00129 0.00000 0.00099 0.00099 2.18817 R16 2.04201 -0.00008 0.00000 -0.00023 -0.00023 2.04178 R17 2.04222 -0.00022 0.00000 -0.00062 -0.00062 2.04159 R18 2.86609 0.00023 0.00000 0.00073 0.00073 2.86682 R19 2.05622 -0.00064 0.00000 -0.00184 -0.00184 2.05438 R20 2.06829 -0.00081 0.00000 -0.00237 -0.00237 2.06592 R21 2.92950 0.00141 0.00000 0.00568 0.00567 2.93516 R22 2.78588 -0.00083 0.00000 -0.00306 -0.00308 2.78280 R23 2.81022 -0.00071 0.00000 -0.00249 -0.00249 2.80772 R24 2.79273 -0.00063 0.00000 -0.00189 -0.00189 2.79084 R25 2.97103 0.00021 0.00000 0.00109 0.00111 2.97215 R26 2.54339 0.00016 0.00000 0.00009 0.00009 2.54348 R27 2.04699 -0.00007 0.00000 -0.00019 -0.00019 2.04680 R28 2.75664 -0.00081 0.00000 -0.00217 -0.00216 2.75448 R29 2.53085 0.00189 0.00000 0.00354 0.00355 2.53440 R30 2.05701 -0.00020 0.00000 -0.00058 -0.00058 2.05643 R31 2.50603 0.00212 0.00000 0.00372 0.00372 2.50975 R32 2.79236 0.00010 0.00000 0.00028 0.00028 2.79264 R33 2.05257 -0.00046 0.00000 -0.00131 -0.00131 2.05126 R34 2.58483 0.00007 0.00000 0.00013 0.00012 2.58495 R35 2.04171 -0.00014 0.00000 -0.00038 -0.00038 2.04132 R36 2.78647 0.00027 0.00000 0.00077 0.00077 2.78724 R37 2.64605 0.00091 0.00000 0.00201 0.00201 2.64807 R38 2.64557 0.00107 0.00000 0.00234 0.00234 2.64791 R39 2.61870 -0.00040 0.00000 -0.00081 -0.00080 2.61790 R40 2.05104 -0.00049 0.00000 -0.00138 -0.00138 2.04967 R41 2.64473 0.00076 0.00000 0.00166 0.00166 2.64639 R42 2.04958 -0.00029 0.00000 -0.00081 -0.00081 2.04878 R43 2.64322 0.00040 0.00000 0.00086 0.00086 2.64408 R44 2.71916 -0.00088 0.00000 -0.00222 -0.00222 2.71694 R45 2.62103 -0.00056 0.00000 -0.00118 -0.00118 2.61985 R46 2.04995 -0.00027 0.00000 -0.00077 -0.00077 2.04918 R47 2.04839 -0.00041 0.00000 -0.00115 -0.00115 2.04724 A1 1.55006 0.00131 0.00000 0.00462 0.00461 1.55466 A2 1.86897 0.00077 0.00000 0.00480 0.00480 1.87378 A3 1.79265 0.00090 0.00000 0.00603 0.00603 1.79867 A4 1.79222 0.00165 0.00000 0.00546 0.00545 1.79768 A5 1.90837 0.00071 0.00000 0.00185 0.00184 1.91021 A6 2.09352 0.00060 0.00000 0.00289 0.00289 2.09641 A7 2.28127 -0.00131 0.00000 -0.00471 -0.00471 2.27656 A8 1.95051 -0.00025 0.00000 -0.00016 -0.00017 1.95035 A9 2.00332 -0.00202 0.00000 -0.00824 -0.00824 1.99507 A10 2.15574 0.00126 0.00000 0.00568 0.00568 2.16142 A11 2.12413 0.00076 0.00000 0.00256 0.00256 2.12669 A12 1.92818 -0.00123 0.00000 -0.00506 -0.00507 1.92311 A13 2.21274 0.00108 0.00000 0.00546 0.00546 2.21820 A14 2.14217 0.00015 0.00000 -0.00033 -0.00033 2.14184 A15 1.92935 -0.00061 0.00000 -0.00215 -0.00215 1.92719 A16 1.88607 0.00013 0.00000 0.00113 0.00113 1.88720 A17 1.90034 0.00037 0.00000 0.00235 0.00235 1.90270 A18 1.95863 0.00043 0.00000 0.00315 0.00316 1.96179 A19 1.87485 0.00000 0.00000 -0.00093 -0.00093 1.87392 A20 1.91404 -0.00033 0.00000 -0.00359 -0.00359 1.91045 A21 1.97470 0.00078 0.00000 0.00461 0.00460 1.97930 A22 2.01672 -0.00151 0.00000 -0.01001 -0.01000 2.00672 A23 1.99852 -0.00046 0.00000 0.00151 0.00152 2.00004 A24 2.12099 0.00090 0.00000 0.00591 0.00591 2.12690 A25 2.10537 -0.00019 0.00000 -0.00482 -0.00481 2.10057 A26 2.03939 -0.00015 0.00000 -0.00166 -0.00167 2.03773 A27 2.14309 0.00069 0.00000 0.00665 0.00664 2.14973 A28 1.94214 -0.00036 0.00000 -0.00145 -0.00146 1.94068 A29 2.07893 -0.00005 0.00000 -0.00398 -0.00398 2.07495 A30 2.10483 0.00048 0.00000 0.00280 0.00280 2.10763 A31 2.10247 0.00060 0.00000 0.00110 0.00110 2.10357 A32 2.08414 -0.00051 0.00000 -0.00187 -0.00187 2.08227 A33 2.09646 -0.00009 0.00000 0.00079 0.00079 2.09725 A34 2.11409 -0.00025 0.00000 -0.00037 -0.00038 2.11371 A35 2.07521 -0.00015 0.00000 0.00014 0.00013 2.07534 A36 2.07644 0.00041 0.00000 0.00101 0.00101 2.07746 A37 2.00046 -0.00013 0.00000 0.00014 0.00012 2.00058 A38 2.07023 0.00009 0.00000 0.00142 0.00137 2.07160 A39 2.18678 0.00010 0.00000 0.00177 0.00172 2.18850 A40 2.18365 -0.00126 0.00000 -0.00428 -0.00426 2.17938 A41 2.06444 0.00073 0.00000 0.00324 0.00323 2.06767 A42 2.14292 -0.00147 0.00000 -0.00557 -0.00557 2.13735 A43 2.06275 0.00076 0.00000 0.00315 0.00315 2.06589 A44 2.18204 -0.00070 0.00000 -0.00047 -0.00046 2.18158 A45 2.03695 0.00010 0.00000 -0.00368 -0.00368 2.03327 A46 2.14188 -0.00147 0.00000 -0.00659 -0.00660 2.13529 A47 1.93932 0.00067 0.00000 0.00252 0.00253 1.94186 A48 1.94132 0.00061 0.00000 0.00404 0.00404 1.94536 A49 1.99478 -0.00088 0.00000 -0.00328 -0.00329 1.99149 A50 2.19252 0.00004 0.00000 0.00005 0.00006 2.19258 A51 2.09583 0.00084 0.00000 0.00326 0.00326 2.09909 A52 1.93490 -0.00076 0.00000 -0.00368 -0.00369 1.93121 A53 2.10286 0.00011 0.00000 0.00012 0.00012 2.10299 A54 2.24541 0.00066 0.00000 0.00356 0.00356 2.24897 A55 1.99440 0.00058 0.00000 0.00266 0.00265 1.99705 A56 2.07696 0.00047 0.00000 0.00174 0.00174 2.07870 A57 2.21180 -0.00106 0.00000 -0.00437 -0.00437 2.20743 A58 2.11996 -0.00093 0.00000 -0.00383 -0.00383 2.11613 A59 2.08601 0.00043 0.00000 0.00161 0.00161 2.08762 A60 2.07721 0.00051 0.00000 0.00222 0.00222 2.07943 A61 2.10798 -0.00038 0.00000 -0.00147 -0.00147 2.10651 A62 2.09771 0.00050 0.00000 0.00268 0.00268 2.10039 A63 2.07745 -0.00012 0.00000 -0.00120 -0.00120 2.07625 A64 2.08988 -0.00061 0.00000 -0.00254 -0.00254 2.08734 A65 2.10499 -0.00027 0.00000 -0.00228 -0.00228 2.10271 A66 2.08830 0.00087 0.00000 0.00482 0.00482 2.09312 A67 2.09401 0.00135 0.00000 0.00552 0.00552 2.09952 A68 2.09308 -0.00054 0.00000 -0.00220 -0.00220 2.09087 A69 2.09610 -0.00082 0.00000 -0.00332 -0.00332 2.09279 A70 2.09197 -0.00091 0.00000 -0.00403 -0.00403 2.08794 A71 2.08737 0.00094 0.00000 0.00503 0.00503 2.09240 A72 2.10385 -0.00003 0.00000 -0.00100 -0.00100 2.10285 A73 2.10531 0.00004 0.00000 0.00030 0.00030 2.10560 A74 2.07364 0.00065 0.00000 0.00401 0.00401 2.07765 A75 2.10424 -0.00069 0.00000 -0.00431 -0.00431 2.09993 A76 3.14051 0.00005 0.00000 0.00335 0.00335 3.14385 A77 3.14166 0.00000 0.00000 0.00003 0.00003 3.14169 D1 0.01254 -0.00015 0.00000 -0.00816 -0.00816 0.00438 D2 -3.14067 -0.00010 0.00000 -0.00519 -0.00520 3.13732 D3 -0.01421 0.00014 0.00000 0.00799 0.00799 -0.00622 D4 3.12416 0.00009 0.00000 0.00518 0.00519 3.12935 D5 -0.86719 -0.00026 0.00000 -0.00559 -0.00558 -0.87276 D6 1.69092 0.00034 0.00000 -0.00260 -0.00260 1.68832 D7 2.91162 -0.00036 0.00000 -0.00547 -0.00548 2.90614 D8 -0.00814 0.00004 0.00000 0.00088 0.00089 -0.00725 D9 3.13378 0.00005 0.00000 0.00226 0.00226 3.13604 D10 0.00832 -0.00012 0.00000 -0.00509 -0.00509 0.00323 D11 -3.11897 -0.00027 0.00000 -0.01076 -0.01078 -3.12976 D12 0.00099 -0.00014 0.00000 -0.00654 -0.00657 -0.00558 D13 3.13513 -0.00009 0.00000 -0.00349 -0.00351 3.13162 D14 0.00454 0.00007 0.00000 0.00352 0.00351 0.00805 D15 -3.13737 0.00006 0.00000 0.00216 0.00217 -3.13521 D16 -0.00620 0.00018 0.00000 0.00769 0.00767 0.00147 D17 3.12177 0.00033 0.00000 0.01315 0.01313 3.13490 D18 -3.13928 0.00011 0.00000 0.00416 0.00415 -3.13513 D19 -0.01130 0.00026 0.00000 0.00962 0.00961 -0.00169 D20 -0.87352 0.00020 0.00000 0.01042 0.01043 -0.86309 D21 -3.02313 -0.00004 0.00000 0.00712 0.00713 -3.01600 D22 1.18213 0.00007 0.00000 0.00945 0.00945 1.19158 D23 2.25880 0.00027 0.00000 0.01425 0.01425 2.27305 D24 0.10919 0.00003 0.00000 0.01095 0.01095 0.12014 D25 -1.96874 0.00014 0.00000 0.01328 0.01328 -1.95546 D26 -0.00713 0.00012 0.00000 0.00592 0.00591 -0.00122 D27 -3.13781 0.00007 0.00000 0.00315 0.00314 -3.13467 D28 -0.00430 0.00000 0.00000 0.00050 0.00050 -0.00380 D29 -3.13788 -0.00004 0.00000 -0.00279 -0.00279 -3.14067 D30 1.18673 0.00006 0.00000 0.02113 0.02114 1.20787 D31 -1.33230 0.00032 0.00000 0.02392 0.02390 -1.30840 D32 -2.63530 0.00010 0.00000 0.02387 0.02388 -2.61142 D33 -2.98955 0.00010 0.00000 0.02321 0.02321 -2.96634 D34 0.77460 0.00036 0.00000 0.02600 0.02598 0.80058 D35 -0.52839 0.00013 0.00000 0.02595 0.02596 -0.50244 D36 -0.88449 -0.00004 0.00000 0.02006 0.02006 -0.86442 D37 2.87966 0.00022 0.00000 0.02285 0.02283 2.90249 D38 1.57667 -0.00001 0.00000 0.02280 0.02281 1.59948 D39 -0.05037 0.00023 0.00000 0.01055 0.01056 -0.03981 D40 -2.56515 0.00005 0.00000 0.00496 0.00496 -2.56019 D41 2.45482 0.00074 0.00000 0.01267 0.01266 2.46748 D42 -0.05996 0.00056 0.00000 0.00707 0.00706 -0.05290 D43 0.07361 0.00033 0.00000 0.00562 0.00563 0.07923 D44 2.65577 0.00057 0.00000 0.00654 0.00655 2.66231 D45 -2.37896 -0.00015 0.00000 0.00178 0.00178 -2.37717 D46 0.20320 0.00008 0.00000 0.00270 0.00270 0.20591 D47 -2.89420 -0.00050 0.00000 -0.00662 -0.00661 -2.90081 D48 0.26344 -0.00053 0.00000 -0.00800 -0.00799 0.25545 D49 -0.31023 0.00002 0.00000 0.00122 0.00121 -0.30902 D50 2.84741 -0.00002 0.00000 -0.00016 -0.00017 2.84724 D51 2.26173 0.00029 0.00000 -0.00200 -0.00199 2.25974 D52 -0.86381 0.00026 0.00000 -0.00338 -0.00337 -0.86719 D53 0.11407 0.00017 0.00000 0.00130 0.00130 0.11536 D54 3.08753 0.00020 0.00000 0.00597 0.00598 3.09351 D55 -2.43118 -0.00004 0.00000 -0.00376 -0.00377 -2.43495 D56 0.54228 -0.00001 0.00000 0.00091 0.00091 0.54319 D57 1.28966 -0.00011 0.00000 0.00206 0.00206 1.29172 D58 -2.02006 -0.00009 0.00000 0.00673 0.00674 -2.01332 D59 -0.18528 -0.00031 0.00000 -0.00353 -0.00353 -0.18881 D60 -2.54486 -0.00044 0.00000 -0.00574 -0.00574 -2.55060 D61 2.33284 -0.00030 0.00000 -0.00875 -0.00875 2.32409 D62 -0.02674 -0.00044 0.00000 -0.01096 -0.01096 -0.03770 D63 3.14098 -0.00023 0.00000 -0.00631 -0.00631 3.13468 D64 -0.20241 -0.00016 0.00000 -0.00188 -0.00188 -0.20429 D65 -0.01677 -0.00020 0.00000 -0.00494 -0.00494 -0.02171 D66 2.92302 -0.00013 0.00000 -0.00052 -0.00052 2.92250 D67 -2.81885 0.00006 0.00000 0.00511 0.00511 -2.81374 D68 0.55155 -0.00021 0.00000 -0.00965 -0.00965 0.54190 D69 0.52000 0.00001 0.00000 0.00085 0.00085 0.52085 D70 -2.39279 -0.00027 0.00000 -0.01391 -0.01391 -2.40670 D71 -0.28939 0.00010 0.00000 0.00126 0.00125 -0.28815 D72 2.60576 0.00039 0.00000 0.01707 0.01707 2.62284 D73 2.71296 0.00016 0.00000 0.00367 0.00366 2.71662 D74 -0.25244 -0.00011 0.00000 -0.00218 -0.00217 -0.25461 D75 -0.15496 0.00011 0.00000 -0.00159 -0.00158 -0.15655 D76 2.97440 0.00015 0.00000 0.00150 0.00151 2.97590 D77 1.16137 -0.00016 0.00000 -0.00205 -0.00205 1.15932 D78 -1.99245 -0.00012 0.00000 0.00104 0.00104 -1.99142 D79 -2.76300 -0.00001 0.00000 -0.00043 -0.00043 -2.76343 D80 0.36636 0.00004 0.00000 0.00266 0.00266 0.36902 D81 0.01368 -0.00012 0.00000 -0.00665 -0.00665 0.00704 D82 -3.13666 -0.00006 0.00000 -0.00303 -0.00303 -3.13969 D83 -3.12435 -0.00007 0.00000 -0.00354 -0.00354 -3.12789 D84 0.00850 -0.00001 0.00000 0.00008 0.00008 0.00858 D85 -3.01496 0.00002 0.00000 0.00151 0.00151 -3.01345 D86 0.12742 0.00002 0.00000 0.00136 0.00136 0.12878 D87 0.13575 -0.00003 0.00000 -0.00227 -0.00226 0.13349 D88 -3.00505 -0.00004 0.00000 -0.00241 -0.00241 -3.00746 D89 -3.13436 0.00001 0.00000 0.00053 0.00054 -3.13382 D90 0.01771 -0.00002 0.00000 -0.00086 -0.00086 0.01685 D91 0.00645 0.00001 0.00000 0.00068 0.00068 0.00713 D92 -3.12466 -0.00001 0.00000 -0.00071 -0.00071 -3.12537 D93 3.13556 -0.00000 0.00000 -0.00010 -0.00010 3.13546 D94 -0.00505 0.00000 0.00000 0.00006 0.00006 -0.00499 D95 -0.00527 -0.00000 0.00000 -0.00024 -0.00024 -0.00551 D96 3.13731 -0.00000 0.00000 -0.00008 -0.00008 3.13723 D97 -0.00340 -0.00001 0.00000 -0.00035 -0.00035 -0.00374 D98 -3.13982 -0.00002 0.00000 -0.00108 -0.00107 -3.14089 D99 3.12784 0.00003 0.00000 0.00105 0.00105 3.12889 D100 -0.00858 0.00001 0.00000 0.00032 0.00032 -0.00826 D101 -0.00091 -0.00001 0.00000 -0.00042 -0.00042 -0.00134 D102 -3.14020 0.00000 0.00000 0.00005 0.00005 -3.14015 D103 3.13556 0.00001 0.00000 0.00028 0.00028 3.13584 D104 -0.00373 0.00002 0.00000 0.00075 0.00075 -0.00298 D105 0.00208 0.00002 0.00000 0.00086 0.00086 0.00293 D106 -3.14061 0.00001 0.00000 0.00046 0.00046 -3.14015 D107 3.14136 0.00001 0.00000 0.00038 0.00039 -3.14144 D108 -0.00133 -0.00000 0.00000 -0.00001 -0.00001 -0.00134 D109 0.00106 -0.00001 0.00000 -0.00052 -0.00052 0.00053 D110 -3.14154 -0.00002 0.00000 -0.00069 -0.00069 3.14096 D111 -3.13943 -0.00000 0.00000 -0.00013 -0.00013 -3.13956 D112 0.00117 -0.00001 0.00000 -0.00029 -0.00029 0.00087 Item Value Threshold Converged? Maximum Force 0.003728 0.000002 NO RMS Force 0.000705 0.000001 NO Maximum Displacement 0.137872 0.000006 NO RMS Displacement 0.023188 0.000004 NO Predicted change in Energy=-2.273770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.558486 5.345493 7.257144 2 9 0 -1.140417 7.945403 3.821594 3 9 0 3.852530 9.617201 3.792568 4 8 0 3.089476 5.636921 4.899494 5 1 0 3.275522 5.375779 3.975172 6 7 0 5.325025 7.418886 0.976866 7 7 0 4.429088 6.009803 2.482048 8 7 0 4.979754 7.075165 3.105962 9 7 0 2.029896 7.557882 8.469182 10 7 0 -0.306929 9.371899 15.488747 11 6 0 4.655539 6.263167 1.205902 12 6 0 5.509481 7.903041 2.192647 13 6 0 4.926360 7.179776 4.555778 14 6 0 3.512464 6.942582 5.051856 15 6 0 2.399142 8.014765 4.898763 16 6 0 1.039013 7.522798 4.558813 17 6 0 0.087977 8.377632 4.138841 18 6 0 0.319859 9.811157 4.264753 19 6 0 1.607704 10.177715 4.188831 20 6 0 2.640823 9.354544 4.326347 21 6 0 3.033380 7.602912 6.277818 22 6 0 2.249139 6.945081 7.343707 23 6 0 0.942806 5.555652 8.843281 24 6 0 1.290508 6.783036 9.337022 25 6 0 0.946499 7.323234 10.665669 26 6 0 0.330939 6.523896 11.638180 27 6 0 0.004491 7.045610 12.879305 28 6 0 0.297321 8.384851 13.165366 29 6 0 0.917249 9.192363 12.205503 30 6 0 1.237850 8.660513 10.966003 31 6 0 -0.037958 8.930307 14.452675 32 1 0 4.328186 5.592463 0.424624 33 1 0 6.000682 8.827947 2.458087 34 1 0 0.814603 6.468547 4.665311 35 1 0 -0.496651 10.444537 4.605856 36 1 0 3.657997 8.396185 6.676357 37 1 0 0.362419 4.775501 9.313806 38 1 0 0.110302 5.482177 11.431830 39 1 0 -0.471114 6.423802 13.629353 40 1 0 1.142183 10.228135 12.434542 41 1 0 1.717465 9.275864 10.214361 42 1 0 5.305910 8.158482 4.838507 43 1 0 5.560003 6.403296 4.992528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.083957 0.000000 3 F 5.959313 5.265478 0.000000 4 O 2.826194 4.937909 4.201210 0.000000 5 H 3.704115 5.111465 4.284383 0.978355 0.000000 6 N 7.611023 7.083194 3.863808 4.853874 4.167084 7 N 5.610989 6.046512 3.881134 2.788843 1.990508 8 N 5.650588 6.223017 2.864264 2.976316 2.558876 9 N 2.566306 5.639249 5.425265 4.189925 5.148716 10 N 9.351525 11.783550 12.416194 11.731066 12.702966 11 C 6.859401 6.577603 4.311056 4.060463 3.218814 12 C 6.913794 6.846635 2.871163 4.280041 3.815105 13 C 4.690900 6.158814 2.770675 2.423362 2.513319 14 C 3.351420 4.916146 2.975741 1.380900 1.915792 15 C 3.659738 3.700484 2.429774 2.476026 2.930070 16 C 3.505924 2.339230 3.590199 2.806599 3.154727 17 C 4.591305 1.340305 3.978479 4.135105 4.381593 18 C 5.516408 2.410359 3.569362 5.049547 5.337825 19 C 5.724276 3.559529 2.347433 4.829027 5.087815 20 C 5.082669 4.066722 1.349867 3.788207 4.044346 21 C 2.868856 4.854988 3.302246 2.401676 3.212621 22 C 1.744470 4.989490 4.724582 2.896830 3.855281 23 C 1.714369 5.938692 7.104391 4.490908 5.401148 24 C 2.542486 6.138439 6.733306 4.923568 5.888131 25 C 3.987986 7.182177 7.806844 6.378462 7.347086 26 C 4.699892 8.079887 9.139133 7.335267 8.289175 27 C 6.075689 9.174016 10.197513 8.670578 9.631799 28 C 6.762790 9.463946 10.099878 9.147234 10.118491 29 C 6.300465 8.722318 8.920417 8.410560 9.373692 30 C 4.984758 7.563737 7.694802 7.026604 7.988323 31 C 8.196047 10.733374 11.368623 10.577831 11.549540 32 H 7.376691 6.854295 5.269518 4.643366 3.709643 33 H 7.408882 7.323478 2.649211 4.961677 4.652473 34 H 2.920995 2.591344 4.461468 2.433411 2.779668 35 H 6.103538 2.697253 4.501254 6.004973 6.349753 36 H 3.748598 5.601576 3.137668 3.330766 4.070079 37 H 2.446492 6.516992 8.130621 5.259756 6.111261 38 H 4.420851 8.096139 9.458383 7.181284 8.101338 39 H 6.774000 9.947631 11.209551 9.460836 10.408594 40 H 7.128742 9.198043 9.077606 9.035936 9.982857 41 H 4.921202 7.127768 6.776019 6.585753 7.521016 42 H 5.273130 6.529521 2.309581 3.357763 3.551233 43 H 4.718005 6.974583 3.832043 2.588338 2.703638 6 7 8 9 10 6 N 0.000000 7 N 2.248064 0.000000 8 N 2.184126 1.351850 0.000000 9 N 8.186085 6.633132 6.139935 0.000000 10 N 15.688463 14.244570 13.658601 7.617461 0.000000 11 C 1.355122 1.320614 2.091575 7.831061 15.436644 12 C 1.321572 2.198944 1.341691 7.184813 14.586791 13 C 3.608978 2.432380 1.454566 4.883359 12.317570 14 C 4.485286 2.883434 2.440702 3.775541 11.376205 15 C 4.929213 3.739126 3.279717 3.618422 11.014191 16 C 5.586685 4.253789 4.223813 4.034112 11.166655 17 C 6.192250 5.215058 5.166503 4.816107 11.400214 18 C 6.448632 5.874870 5.526579 5.067415 11.250060 19 C 5.634389 5.314585 4.708412 5.036186 11.489267 20 C 4.708581 4.217419 3.486475 4.556787 11.545074 21 C 5.778027 4.346708 3.758665 2.410619 9.956315 22 C 7.086765 5.409496 5.042982 1.300110 8.874943 23 C 9.195432 7.268129 7.177932 2.308817 7.764522 24 C 9.304507 7.578868 7.247205 1.378487 6.862780 25 C 10.632664 8.990283 8.571922 2.460359 5.387968 26 C 11.807012 10.044594 9.732118 3.741408 4.831653 27 C 13.042832 11.346934 10.966875 4.879946 3.509671 28 C 13.220077 11.698104 11.172827 5.073445 2.595666 29 C 12.192457 10.816991 10.187646 4.227246 3.508637 30 C 10.864139 9.443928 8.848471 2.842051 4.831938 31 C 14.582298 13.106478 12.544596 6.477790 1.157927 32 H 2.152785 2.101749 3.132495 8.594180 16.207907 33 H 2.153133 3.226828 2.129385 7.315290 14.487234 34 H 5.903531 4.247539 4.488657 4.139205 11.262063 35 H 7.497736 6.959909 6.602527 5.444401 10.937269 36 H 6.018164 4.886884 4.029871 2.562750 9.712408 37 H 10.055820 8.045757 8.071280 3.351942 7.726889 38 H 11.842738 9.951326 9.775953 4.095202 5.635832 39 H 13.952450 12.183833 11.869204 5.845388 3.489353 40 H 12.516644 11.298239 10.568376 4.862342 3.487297 41 H 10.089310 8.820926 8.124959 2.468751 5.650358 42 H 3.931875 3.307346 2.069218 4.926945 12.099751 43 H 4.148756 2.781424 2.085001 5.087420 12.385642 11 12 13 14 15 11 C 0.000000 12 C 2.095727 0.000000 13 C 3.483560 2.539199 0.000000 14 C 4.069348 3.617408 1.517055 0.000000 15 C 4.668688 4.124288 2.683594 1.553222 0.000000 16 C 5.089985 5.072319 3.902453 2.587992 1.485782 17 C 5.825437 5.779760 5.001865 3.823621 2.459805 18 C 6.383018 5.904804 5.313070 4.363597 2.820002 19 C 5.788855 4.937890 4.487289 3.852143 2.410131 20 C 4.832480 3.858593 3.163216 2.665274 1.476847 21 C 5.490961 4.786416 2.593808 1.472596 1.572791 22 C 6.627852 6.170976 3.872356 2.616978 2.672916 23 C 8.521416 8.402124 6.073645 4.785563 4.871075 24 C 8.815260 8.372350 6.019727 4.829615 4.737549 25 C 10.216061 9.641010 7.293191 6.184170 5.987119 26 C 11.296130 10.859900 8.468086 7.326463 7.205546 27 C 12.590187 12.051754 9.670775 8.578195 8.388246 28 C 12.904433 12.157274 9.849122 8.845695 8.537643 29 C 11.981078 11.090908 8.868019 7.935447 7.547927 30 C 10.615434 9.787359 7.542458 6.565234 6.211039 31 C 14.304529 13.495838 11.209700 10.243629 9.902268 32 H 1.080463 3.140086 4.465850 4.888712 5.441202 33 H 3.155230 1.080365 2.875925 4.058752 4.425975 34 H 5.173246 5.496701 4.174253 2.766329 2.226220 35 H 7.455776 6.953877 6.330104 5.341873 3.791464 36 H 5.955732 4.875946 2.754134 2.184753 2.211344 37 H 9.294199 9.326557 7.017757 5.725664 5.842404 38 H 11.217786 10.971519 8.564831 7.376418 7.371144 39 H 13.440629 12.990532 10.584610 9.471614 9.326990 40 H 12.415595 11.374347 9.256749 8.421231 7.954050 41 H 9.942885 8.978415 6.834483 5.942868 5.505510 42 H 4.148616 2.665946 1.087133 2.177241 2.910942 43 H 3.895668 3.176653 1.093240 2.118199 3.549178 16 17 18 19 20 16 C 0.000000 17 C 1.345952 0.000000 18 C 2.416658 1.457606 0.000000 19 C 2.740234 2.356347 1.341147 0.000000 20 C 2.444408 2.739806 2.366255 1.328102 0.000000 21 C 2.634178 3.721668 4.036331 3.609159 2.651519 22 C 3.090921 4.122377 4.627793 4.562303 3.881159 23 C 4.715462 5.552122 6.281744 6.593137 6.141461 24 C 4.841671 5.568654 5.986618 6.174814 5.791621 25 C 6.110816 6.666955 6.895952 7.108775 6.869058 26 C 7.184470 7.728871 8.073019 8.394839 8.173802 27 C 8.398126 8.841773 9.053077 9.375751 9.243079 28 C 8.681359 9.028955 9.014198 9.247142 9.195682 29 C 7.827780 8.150001 7.987196 8.106459 8.067101 30 C 6.510454 6.929096 6.861009 6.954765 6.821661 31 C 10.051340 10.329398 10.232189 10.469514 10.483242 32 H 5.624623 6.287445 6.972135 6.526471 5.676610 33 H 5.543882 6.163425 6.041730 4.910764 3.880252 34 H 1.083119 2.109446 3.402684 3.822822 3.432048 35 H 3.301066 2.198178 1.088214 2.161808 3.333159 36 H 3.479350 4.379998 4.354440 3.683115 2.734163 37 H 5.533116 6.311175 7.131099 7.549836 7.143774 38 H 7.229454 7.846773 8.375618 8.760783 8.478600 39 H 9.260830 9.705660 9.989772 10.369995 10.238131 40 H 8.328060 8.564716 8.221651 8.258995 8.291677 41 H 5.959762 6.354053 6.134955 6.093635 5.960495 42 H 4.323047 5.269192 5.284055 4.263345 2.965731 43 H 4.677686 5.879614 6.293035 5.523842 4.204198 21 22 23 24 25 21 C 0.000000 22 C 1.477801 0.000000 23 C 3.891449 2.426054 0.000000 24 C 3.615042 2.217777 1.367899 0.000000 25 C 4.866881 3.588217 2.538790 1.474944 0.000000 26 C 6.099258 4.722222 3.020486 2.506642 1.401297 27 C 7.284531 5.974228 4.403396 3.777639 2.421702 28 C 7.452232 6.306683 5.205904 4.267136 2.792302 29 C 6.491673 5.519173 4.952863 3.764620 2.421898 30 C 5.130452 4.133576 3.772686 2.486217 1.401214 31 C 8.833084 7.727183 6.619327 5.704866 4.230042 32 H 6.322841 7.350220 9.073916 9.490827 10.922929 33 H 4.989582 6.441160 8.778424 8.584121 9.755681 34 H 2.968153 3.075513 4.278463 4.706408 6.062358 35 H 4.830259 5.223158 6.627896 6.243754 6.967535 36 H 1.085478 2.129775 4.487366 3.909781 4.941463 37 H 4.934117 3.485409 1.080222 2.211806 2.942725 38 H 6.293309 4.840192 2.720119 2.733741 2.162342 39 H 8.229025 6.868832 5.065504 4.653651 3.406175 40 H 6.955118 6.157954 5.896524 4.635228 3.406707 41 H 4.475128 3.735758 4.039794 2.676978 2.147284 42 H 2.746756 4.134274 6.469128 6.184815 7.325157 43 H 3.078128 4.096754 6.071681 6.103066 7.369887 26 27 28 29 30 26 C 0.000000 27 C 1.385333 0.000000 28 C 2.407610 1.400410 0.000000 29 C 2.790400 2.428103 1.399186 0.000000 30 C 2.416494 2.791022 2.407858 1.386365 0.000000 31 C 3.721328 2.455478 1.437741 2.455784 3.722546 32 H 11.941080 13.263675 13.651807 12.782132 11.405429 33 H 11.033075 12.154539 12.139624 10.999373 9.751782 34 H 6.989842 8.273994 8.728731 8.017743 6.684503 35 H 8.093819 8.958449 8.839565 7.830817 6.829546 36 H 6.260549 7.324529 7.307633 6.222303 4.932347 37 H 2.908710 4.241969 5.278842 5.308336 4.311549 38 H 1.084638 2.133238 3.386096 3.874947 3.404435 39 H 2.148971 1.084167 2.156732 3.408787 3.875160 40 H 3.874752 3.408903 2.155363 1.084379 2.150162 41 H 3.394561 3.874305 3.393986 2.147549 1.083353 42 H 8.582410 9.695254 9.719763 8.637239 7.372067 43 H 8.457088 9.668378 9.920568 9.020037 7.710931 31 32 33 34 35 31 C 0.000000 32 H 15.066209 0.000000 33 H 13.429288 4.171400 0.000000 34 H 10.128159 5.576398 6.110157 0.000000 35 H 9.973120 8.019002 7.031473 4.187054 0.000000 36 H 8.626499 6.884344 4.844419 3.980576 5.073837 37 H 6.620475 9.767922 9.757725 4.967835 7.418946 38 H 4.586620 11.788185 11.243612 6.874209 8.460930 39 H 2.673584 14.074419 13.132450 9.055889 9.878788 40 H 2.673940 13.261908 11.184596 8.637289 8.001307 41 H 4.600459 10.780644 8.871661 6.283959 6.141940 42 H 11.026553 5.198342 2.568519 4.801845 6.240984 43 H 11.279066 4.800060 3.535041 4.757116 7.291378 36 37 38 39 40 36 H 0.000000 37 H 5.561144 0.000000 38 H 6.610000 2.246994 0.000000 39 H 8.323701 4.694212 2.460449 0.000000 40 H 6.545384 6.330739 4.959267 4.301541 0.000000 41 H 4.130009 4.785439 4.296192 4.958458 2.483339 42 H 2.479882 7.477363 8.810724 10.661243 8.906168 43 H 3.228702 6.952556 8.486007 10.534208 9.462035 41 42 43 41 H 0.000000 42 H 6.559367 0.000000 43 H 7.091142 1.780158 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): 0.3250096 0.0635962 0.0617287 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 2864.0576803057 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.025758 -0.018530 0.012444 Rot= 0.999999 0.000429 -0.000215 -0.001199 Ang= 0.15 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= 36143523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2147 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2535 892. Error on total polarization charges = 0.00929 SCF Done: E(RM062X) = -1754.22181517 A.U. after 12 cycles NFock= 12 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 0.000478074 -0.000451891 0.000123119 2 9 -0.000593918 -0.000339979 0.000030789 3 9 -0.000221891 -0.000682337 0.000683109 4 8 0.000738995 -0.000256761 -0.000733003 5 1 -0.000379446 0.000668344 0.000565738 6 7 0.000739167 0.000706334 -0.001450918 7 7 -0.000976226 -0.000136992 0.001766672 8 7 0.000226629 -0.001568073 -0.001604115 9 7 -0.000028196 0.000069974 0.000631722 10 7 -0.000057971 -0.000051422 0.000106367 11 6 0.000823807 0.001215254 0.001578075 12 6 -0.000862590 -0.000673059 0.000036920 13 6 -0.001012479 0.000463828 -0.000760752 14 6 0.000631479 -0.000984926 0.000296596 15 6 0.000041479 0.001746266 -0.000951488 16 6 -0.000106508 -0.000541005 -0.000067053 17 6 0.000949444 0.000896893 0.000330742 18 6 -0.000643890 -0.001226383 -0.000273999 19 6 0.000262597 0.002139282 0.000092358 20 6 0.000529561 -0.001713230 0.000111379 21 6 -0.000129267 -0.000584992 0.000660576 22 6 -0.000750376 -0.000274584 -0.000157686 23 6 -0.000242441 0.000364842 -0.000272455 24 6 0.000494141 0.000227640 -0.000142460 25 6 0.000081352 0.000361288 0.000064351 26 6 0.000082990 -0.000071051 -0.000300992 27 6 -0.000056486 0.000305117 0.000366225 28 6 0.000008513 -0.000377256 -0.000266664 29 6 -0.000141032 0.000245658 0.000473047 30 6 -0.000043231 -0.000654632 -0.000352473 31 6 0.000061049 0.000230566 0.000027277 32 1 0.000062721 0.000128827 0.000106863 33 1 -0.000007813 -0.000032713 -0.000148891 34 1 -0.000021960 0.000118411 -0.000129805 35 1 0.000044987 0.000035493 -0.000101571 36 1 0.000017457 0.000010058 -0.000161483 37 1 0.000025344 -0.000007511 -0.000206211 38 1 0.000012824 0.000055108 0.000033014 39 1 0.000029335 0.000031407 -0.000038482 40 1 -0.000011051 -0.000085440 -0.000027895 41 1 0.000020596 0.000040516 -0.000021079 42 1 -0.000131632 0.000561132 -0.000041837 43 1 0.000055862 0.000091997 0.000126370 ------------------------------------------------------------------- Cartesian Forces: Max 0.002139282 RMS 0.000597010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001683856 RMS 0.000405601 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= -1.37D-04 DEPred=-2.27D-04 R= 6.00D-01 TightC=F SS= 1.41D+00 RLast= 9.77D-02 DXNew= 5.0454D-01 2.9325D-01 Trust test= 6.00D-01 RLast= 9.77D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00647 0.00954 0.01062 0.01103 0.01210 Eigenvalues --- 0.01431 0.01553 0.01574 0.01576 0.01638 Eigenvalues --- 0.01732 0.01740 0.01787 0.01884 0.01932 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 0.02310 0.02379 0.02425 Eigenvalues --- 0.02495 0.02521 0.02550 0.02562 0.02631 Eigenvalues --- 0.02752 0.02876 0.04517 0.04579 0.05035 Eigenvalues --- 0.05686 0.09167 0.09205 0.11261 0.12638 Eigenvalues --- 0.14720 0.15680 0.15747 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16126 0.17947 0.19817 0.20479 0.21265 Eigenvalues --- 0.22002 0.22366 0.22766 0.22929 0.23209 Eigenvalues --- 0.23488 0.23823 0.23846 0.24273 0.24535 Eigenvalues --- 0.24608 0.24924 0.24980 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.29615 0.30392 0.30420 Eigenvalues --- 0.31331 0.32646 0.33336 0.34067 0.34498 Eigenvalues --- 0.34836 0.34974 0.35155 0.35225 0.35318 Eigenvalues --- 0.35379 0.35423 0.35438 0.35520 0.35629 Eigenvalues --- 0.35892 0.35927 0.35946 0.36053 0.38006 Eigenvalues --- 0.39812 0.41839 0.42477 0.45322 0.45716 Eigenvalues --- 0.46375 0.46692 0.47862 0.48252 0.48963 Eigenvalues --- 0.49426 0.49649 0.52075 0.52278 0.54358 Eigenvalues --- 0.55148 0.55244 0.57182 0.58754 0.60004 Eigenvalues --- 0.62219 0.64478 1.29387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.25326155D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.45642 0.54358 Iteration 1 RMS(Cart)= 0.02656855 RMS(Int)= 0.00019648 Iteration 2 RMS(Cart)= 0.00045327 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 -0.00009 0.00004 -0.00023 -0.00019 3.29639 R2 3.23969 -0.00006 0.00076 -0.00145 -0.00070 3.23899 R3 2.53281 0.00065 -0.00229 0.00476 0.00248 2.53529 R4 2.55088 -0.00060 0.00158 -0.00352 -0.00194 2.54894 R5 1.84882 -0.00079 0.00368 -0.00747 -0.00379 1.84503 R6 2.60952 -0.00048 -0.00006 -0.00060 -0.00066 2.60886 R7 2.56081 0.00015 -0.00188 0.00351 0.00163 2.56244 R8 2.49741 -0.00050 -0.00339 0.00531 0.00193 2.49934 R9 2.55463 -0.00168 -0.00052 -0.00136 -0.00189 2.55274 R10 2.49560 0.00025 0.00062 -0.00078 -0.00016 2.49544 R11 2.53543 0.00003 0.00226 -0.00392 -0.00165 2.53378 R12 2.74873 -0.00026 -0.00129 0.00175 0.00045 2.74918 R13 2.45685 0.00030 -0.00100 0.00206 0.00106 2.45791 R14 2.60496 -0.00059 -0.00174 0.00215 0.00040 2.60537 R15 2.18817 0.00009 -0.00054 0.00098 0.00044 2.18861 R16 2.04178 -0.00017 0.00013 -0.00057 -0.00044 2.04134 R17 2.04159 -0.00007 0.00034 -0.00073 -0.00039 2.04120 R18 2.86682 -0.00077 -0.00040 -0.00110 -0.00150 2.86532 R19 2.05438 0.00045 0.00100 -0.00081 0.00019 2.05457 R20 2.06592 0.00002 0.00129 -0.00219 -0.00090 2.06503 R21 2.93516 -0.00038 -0.00308 0.00460 0.00151 2.93667 R22 2.78280 0.00035 0.00167 -0.00256 -0.00089 2.78191 R23 2.80772 -0.00018 0.00136 -0.00292 -0.00157 2.80616 R24 2.79084 -0.00143 0.00103 -0.00494 -0.00390 2.78693 R25 2.97215 0.00041 -0.00060 0.00242 0.00182 2.97397 R26 2.54348 -0.00009 -0.00005 -0.00000 -0.00005 2.54343 R27 2.04680 -0.00012 0.00010 -0.00043 -0.00032 2.04648 R28 2.75448 -0.00024 0.00118 -0.00230 -0.00113 2.75335 R29 2.53440 0.00087 -0.00193 0.00453 0.00260 2.53700 R30 2.05643 -0.00005 0.00032 -0.00064 -0.00033 2.05610 R31 2.50975 0.00102 -0.00202 0.00469 0.00267 2.51242 R32 2.79264 0.00006 -0.00015 0.00038 0.00023 2.79287 R33 2.05126 -0.00004 0.00071 -0.00132 -0.00061 2.05065 R34 2.58495 0.00017 -0.00007 0.00032 0.00026 2.58521 R35 2.04132 -0.00010 0.00021 -0.00055 -0.00035 2.04098 R36 2.78724 0.00008 -0.00042 0.00089 0.00047 2.78771 R37 2.64807 -0.00002 -0.00109 0.00186 0.00076 2.64883 R38 2.64791 -0.00041 -0.00127 0.00155 0.00028 2.64819 R39 2.61790 0.00034 0.00044 -0.00025 0.00019 2.61809 R40 2.04967 -0.00006 0.00075 -0.00142 -0.00068 2.04899 R41 2.64639 -0.00025 -0.00090 0.00119 0.00028 2.64667 R42 2.04878 -0.00006 0.00044 -0.00088 -0.00044 2.04834 R43 2.64408 -0.00014 -0.00047 0.00058 0.00012 2.64420 R44 2.71694 0.00019 0.00121 -0.00175 -0.00054 2.71639 R45 2.61985 0.00039 0.00064 -0.00053 0.00011 2.61996 R46 2.04918 -0.00009 0.00042 -0.00090 -0.00048 2.04870 R47 2.04724 0.00005 0.00062 -0.00098 -0.00036 2.04688 A1 1.55466 -0.00037 -0.00250 0.00329 0.00078 1.55545 A2 1.87378 -0.00066 -0.00261 0.00155 -0.00106 1.87271 A3 1.79867 -0.00158 -0.00328 0.00121 -0.00206 1.79662 A4 1.79768 -0.00134 -0.00296 0.00093 -0.00204 1.79564 A5 1.91021 0.00088 -0.00100 0.00391 0.00291 1.91312 A6 2.09641 -0.00112 -0.00157 -0.00034 -0.00191 2.09450 A7 2.27656 0.00024 0.00256 -0.00358 -0.00102 2.27554 A8 1.95035 -0.00016 0.00009 -0.00065 -0.00056 1.94979 A9 1.99507 0.00157 0.00448 -0.00263 0.00185 1.99692 A10 2.16142 -0.00081 -0.00309 0.00266 -0.00043 2.16099 A11 2.12669 -0.00076 -0.00139 -0.00003 -0.00142 2.12527 A12 1.92311 0.00047 0.00276 -0.00341 -0.00065 1.92246 A13 2.21820 -0.00037 -0.00297 0.00384 0.00087 2.21907 A14 2.14184 -0.00010 0.00018 -0.00035 -0.00018 2.14166 A15 1.92719 -0.00062 0.00117 -0.00428 -0.00311 1.92408 A16 1.88720 0.00048 -0.00061 0.00450 0.00389 1.89108 A17 1.90270 -0.00007 -0.00128 -0.00017 -0.00146 1.90124 A18 1.96179 0.00010 -0.00172 0.00413 0.00242 1.96420 A19 1.87392 0.00011 0.00051 -0.00195 -0.00145 1.87247 A20 1.91045 -0.00001 0.00195 -0.00241 -0.00046 1.91000 A21 1.97930 -0.00001 -0.00250 0.00412 0.00158 1.98088 A22 2.00672 0.00084 0.00544 -0.00677 -0.00135 2.00537 A23 2.00004 0.00008 -0.00082 0.00190 0.00106 2.00110 A24 2.12690 -0.00114 -0.00321 -0.00320 -0.00642 2.12048 A25 2.10057 0.00017 0.00261 0.00159 0.00420 2.10477 A26 2.03773 0.00031 0.00091 -0.00023 0.00068 2.03841 A27 2.14973 -0.00075 -0.00361 0.00204 -0.00157 2.14816 A28 1.94068 0.00041 0.00079 -0.00002 0.00078 1.94147 A29 2.07495 0.00002 0.00216 -0.00090 0.00126 2.07621 A30 2.10763 -0.00034 -0.00152 0.00046 -0.00106 2.10656 A31 2.10357 -0.00045 -0.00060 -0.00054 -0.00114 2.10243 A32 2.08227 0.00031 0.00102 -0.00060 0.00042 2.08269 A33 2.09725 0.00014 -0.00043 0.00117 0.00074 2.09799 A34 2.11371 -0.00039 0.00021 -0.00171 -0.00150 2.11221 A35 2.07534 -0.00002 -0.00007 -0.00014 -0.00020 2.07513 A36 2.07746 0.00041 -0.00055 0.00250 0.00194 2.07940 A37 2.00058 0.00035 -0.00006 0.00195 0.00189 2.00247 A38 2.07160 -0.00012 -0.00075 0.00036 -0.00037 2.07124 A39 2.18850 -0.00024 -0.00094 0.00021 -0.00070 2.18780 A40 2.17938 -0.00136 0.00232 -0.00738 -0.00507 2.17432 A41 2.06767 -0.00130 -0.00176 -0.00037 -0.00214 2.06553 A42 2.13735 0.00056 0.00303 -0.00324 -0.00022 2.13713 A43 2.06589 0.00077 -0.00171 0.00539 0.00367 2.06956 A44 2.18158 0.00058 0.00025 0.00065 0.00090 2.18248 A45 2.03327 -0.00051 0.00200 -0.00356 -0.00156 2.03171 A46 2.13529 0.00088 0.00359 -0.00513 -0.00154 2.13375 A47 1.94186 -0.00078 -0.00138 0.00020 -0.00118 1.94068 A48 1.94536 -0.00001 -0.00220 0.00388 0.00168 1.94704 A49 1.99149 0.00031 0.00179 -0.00218 -0.00040 1.99109 A50 2.19258 0.00010 -0.00003 0.00029 0.00026 2.19284 A51 2.09909 -0.00041 -0.00177 0.00186 0.00009 2.09918 A52 1.93121 0.00030 0.00201 -0.00263 -0.00063 1.93058 A53 2.10299 -0.00033 -0.00007 -0.00109 -0.00116 2.10183 A54 2.24897 0.00003 -0.00193 0.00374 0.00180 2.25077 A55 1.99705 -0.00008 -0.00144 0.00213 0.00069 1.99773 A56 2.07870 -0.00011 -0.00095 0.00136 0.00042 2.07912 A57 2.20743 0.00020 0.00238 -0.00350 -0.00112 2.20631 A58 2.11613 0.00016 0.00208 -0.00313 -0.00105 2.11508 A59 2.08762 -0.00008 -0.00088 0.00129 0.00041 2.08803 A60 2.07943 -0.00008 -0.00121 0.00185 0.00064 2.08007 A61 2.10651 0.00003 0.00080 -0.00128 -0.00048 2.10603 A62 2.10039 0.00001 -0.00146 0.00256 0.00111 2.10149 A63 2.07625 -0.00004 0.00065 -0.00127 -0.00062 2.07563 A64 2.08734 -0.00000 0.00138 -0.00239 -0.00100 2.08634 A65 2.10271 0.00000 0.00124 -0.00214 -0.00090 2.10181 A66 2.09312 -0.00000 -0.00262 0.00453 0.00190 2.09503 A67 2.09952 -0.00002 -0.00300 0.00516 0.00215 2.10168 A68 2.09087 0.00008 0.00120 -0.00185 -0.00065 2.09022 A69 2.09279 -0.00006 0.00180 -0.00331 -0.00151 2.09128 A70 2.08794 -0.00002 0.00219 -0.00388 -0.00169 2.08624 A71 2.09240 0.00003 -0.00273 0.00483 0.00210 2.09450 A72 2.10285 -0.00000 0.00054 -0.00095 -0.00041 2.10244 A73 2.10560 0.00009 -0.00016 0.00055 0.00039 2.10599 A74 2.07765 -0.00003 -0.00218 0.00373 0.00155 2.07920 A75 2.09993 -0.00006 0.00234 -0.00427 -0.00193 2.09800 A76 3.14385 -0.00020 -0.00182 -0.00608 -0.00790 3.13596 A77 3.14169 -0.00000 -0.00001 -0.00018 -0.00019 3.14150 D1 0.00438 0.00029 0.00444 0.00398 0.00842 0.01280 D2 3.13732 0.00017 0.00283 0.00093 0.00377 3.14108 D3 -0.00622 -0.00028 -0.00434 -0.00366 -0.00801 -0.01422 D4 3.12935 -0.00011 -0.00282 -0.00008 -0.00291 3.12644 D5 -0.87276 0.00018 0.00303 -0.00605 -0.00302 -0.87578 D6 1.68832 -0.00070 0.00141 -0.01594 -0.01454 1.67378 D7 2.90614 -0.00020 0.00298 -0.01695 -0.01396 2.89218 D8 -0.00725 -0.00000 -0.00048 0.00118 0.00070 -0.00656 D9 3.13604 -0.00008 -0.00123 -0.00052 -0.00175 3.13428 D10 0.00323 0.00015 0.00277 0.00003 0.00279 0.00602 D11 -3.12976 -0.00004 0.00586 -0.01105 -0.00518 -3.13494 D12 -0.00558 0.00024 0.00357 0.00174 0.00532 -0.00026 D13 3.13162 0.00014 0.00191 0.00034 0.00225 3.13387 D14 0.00805 -0.00015 -0.00191 -0.00184 -0.00374 0.00431 D15 -3.13521 -0.00007 -0.00118 -0.00017 -0.00134 -3.13655 D16 0.00147 -0.00026 -0.00417 -0.00115 -0.00531 -0.00385 D17 3.13490 -0.00008 -0.00714 0.00938 0.00224 3.13715 D18 -3.13513 -0.00014 -0.00226 0.00042 -0.00183 -3.13695 D19 -0.00169 0.00004 -0.00522 0.01095 0.00573 0.00404 D20 -0.86309 0.00026 -0.00567 0.02153 0.01585 -0.84724 D21 -3.01600 0.00022 -0.00387 0.01614 0.01227 -3.00373 D22 1.19158 -0.00000 -0.00514 0.01654 0.01141 1.20298 D23 2.27305 0.00014 -0.00775 0.01982 0.01207 2.28512 D24 0.12014 0.00009 -0.00595 0.01444 0.00848 0.12863 D25 -1.95546 -0.00012 -0.00722 0.01483 0.00762 -1.94784 D26 -0.00122 -0.00022 -0.00321 -0.00309 -0.00630 -0.00752 D27 -3.13467 -0.00011 -0.00171 -0.00022 -0.00192 -3.13659 D28 -0.00380 0.00000 -0.00027 0.00016 -0.00012 -0.00392 D29 -3.14067 0.00008 0.00152 0.00123 0.00275 -3.13792 D30 1.20787 -0.00069 -0.01149 -0.02781 -0.03931 1.16856 D31 -1.30840 -0.00051 -0.01299 -0.01608 -0.02908 -1.33748 D32 -2.61142 -0.00033 -0.01298 -0.01602 -0.02898 -2.64040 D33 -2.96634 -0.00044 -0.01262 -0.02226 -0.03489 -3.00122 D34 0.80058 -0.00026 -0.01412 -0.01053 -0.02466 0.77592 D35 -0.50244 -0.00008 -0.01411 -0.01047 -0.02457 -0.52700 D36 -0.86442 -0.00032 -0.01091 -0.02404 -0.03495 -0.89938 D37 2.90249 -0.00014 -0.01241 -0.01231 -0.02473 2.87777 D38 1.59948 0.00004 -0.01240 -0.01224 -0.02463 1.57484 D39 -0.03981 -0.00009 -0.00574 0.00683 0.00108 -0.03874 D40 -2.56019 -0.00020 -0.00269 0.00364 0.00094 -2.55925 D41 2.46748 -0.00056 -0.00688 -0.00149 -0.00836 2.45912 D42 -0.05290 -0.00067 -0.00384 -0.00468 -0.00850 -0.06140 D43 0.07923 -0.00026 -0.00306 0.00285 -0.00021 0.07903 D44 2.66231 -0.00017 -0.00356 0.00594 0.00238 2.66469 D45 -2.37717 -0.00059 -0.00097 -0.00987 -0.01085 -2.38802 D46 0.20591 -0.00050 -0.00147 -0.00679 -0.00826 0.19764 D47 -2.90081 0.00029 0.00359 -0.00096 0.00263 -2.89818 D48 0.25545 0.00023 0.00434 -0.00392 0.00042 0.25587 D49 -0.30902 -0.00002 -0.00066 0.00259 0.00193 -0.30709 D50 2.84724 -0.00008 0.00009 -0.00037 -0.00028 2.84697 D51 2.25974 0.00002 0.00108 0.00203 0.00312 2.26286 D52 -0.86719 -0.00004 0.00183 -0.00093 0.00091 -0.86628 D53 0.11536 -0.00006 -0.00070 -0.00796 -0.00866 0.10670 D54 3.09351 0.00019 -0.00325 0.00344 0.00019 3.09369 D55 -2.43495 -0.00016 0.00205 -0.01088 -0.00882 -2.44377 D56 0.54319 0.00009 -0.00049 0.00052 0.00003 0.54322 D57 1.29172 -0.00034 -0.00112 -0.00980 -0.01091 1.28081 D58 -2.01332 -0.00009 -0.00366 0.00160 -0.00206 -2.01538 D59 -0.18881 0.00012 0.00192 -0.00385 -0.00193 -0.19075 D60 -2.55060 0.00012 0.00312 -0.00452 -0.00141 -2.55201 D61 2.32409 0.00043 0.00476 -0.00468 0.00008 2.32417 D62 -0.03770 0.00042 0.00596 -0.00535 0.00061 -0.03709 D63 3.13468 0.00005 0.00343 -0.00433 -0.00091 3.13377 D64 -0.20429 0.00010 0.00102 -0.00053 0.00049 -0.20380 D65 -0.02171 0.00011 0.00269 -0.00136 0.00132 -0.02039 D66 2.92250 0.00017 0.00028 0.00244 0.00272 2.92522 D67 -2.81374 -0.00014 -0.00278 0.00014 -0.00265 -2.81638 D68 0.54190 -0.00005 0.00525 -0.01170 -0.00646 0.53544 D69 0.52085 -0.00015 -0.00046 -0.00339 -0.00386 0.51699 D70 -2.40670 -0.00007 0.00756 -0.01523 -0.00767 -2.41437 D71 -0.28815 0.00015 -0.00068 0.00639 0.00571 -0.28244 D72 2.62284 0.00009 -0.00928 0.01919 0.00990 2.63274 D73 2.71662 0.00007 -0.00199 0.00752 0.00554 2.72217 D74 -0.25461 -0.00001 0.00118 -0.00469 -0.00352 -0.25813 D75 -0.15655 0.00001 0.00086 0.00780 0.00867 -0.14788 D76 2.97590 -0.00012 -0.00082 0.00456 0.00374 2.97965 D77 1.15932 0.00036 0.00112 0.00759 0.00871 1.16803 D78 -1.99142 0.00024 -0.00056 0.00435 0.00379 -1.98763 D79 -2.76343 0.00007 0.00023 0.00683 0.00707 -2.75637 D80 0.36902 -0.00005 -0.00145 0.00359 0.00214 0.37116 D81 0.00704 0.00022 0.00361 0.00282 0.00643 0.01347 D82 -3.13969 0.00013 0.00165 0.00167 0.00332 -3.13637 D83 -3.12789 0.00004 0.00192 -0.00112 0.00080 -3.12709 D84 0.00858 -0.00005 -0.00004 -0.00227 -0.00232 0.00626 D85 -3.01345 -0.00005 -0.00082 -0.00108 -0.00190 -3.01535 D86 0.12878 -0.00004 -0.00074 -0.00091 -0.00165 0.12713 D87 0.13349 0.00004 0.00123 0.00012 0.00134 0.13483 D88 -3.00746 0.00005 0.00131 0.00028 0.00159 -3.00587 D89 -3.13382 0.00001 -0.00029 0.00077 0.00048 -3.13335 D90 0.01685 0.00001 0.00047 -0.00046 0.00001 0.01686 D91 0.00713 -0.00000 -0.00037 0.00060 0.00023 0.00736 D92 -3.12537 0.00000 0.00039 -0.00062 -0.00024 -3.12561 D93 3.13546 -0.00001 0.00006 -0.00052 -0.00046 3.13500 D94 -0.00499 -0.00001 -0.00003 -0.00015 -0.00019 -0.00518 D95 -0.00551 -0.00000 0.00013 -0.00035 -0.00022 -0.00573 D96 3.13723 0.00000 0.00004 0.00001 0.00006 3.13729 D97 -0.00374 0.00000 0.00019 -0.00025 -0.00006 -0.00381 D98 -3.14089 0.00000 0.00058 -0.00093 -0.00035 -3.14124 D99 3.12889 -0.00000 -0.00057 0.00098 0.00041 3.12930 D100 -0.00826 -0.00000 -0.00017 0.00030 0.00012 -0.00814 D101 -0.00134 0.00000 0.00023 -0.00035 -0.00012 -0.00146 D102 -3.14015 -0.00000 -0.00003 -0.00006 -0.00009 -3.14024 D103 3.13584 0.00000 -0.00015 0.00031 0.00016 3.13599 D104 -0.00298 -0.00000 -0.00041 0.00060 0.00019 -0.00279 D105 0.00293 -0.00001 -0.00047 0.00060 0.00013 0.00307 D106 -3.14015 -0.00000 -0.00025 0.00041 0.00016 -3.13999 D107 -3.14144 -0.00000 -0.00021 0.00031 0.00010 -3.14134 D108 -0.00134 0.00000 0.00001 0.00013 0.00013 -0.00121 D109 0.00053 0.00001 0.00028 -0.00024 0.00004 0.00057 D110 3.14096 0.00000 0.00037 -0.00061 -0.00023 3.14073 D111 -3.13956 0.00000 0.00007 -0.00006 0.00001 -3.13955 D112 0.00087 -0.00000 0.00016 -0.00042 -0.00026 0.00061 Item Value Threshold Converged? Maximum Force 0.001684 0.000002 NO RMS Force 0.000406 0.000001 NO Maximum Displacement 0.159327 0.000006 NO RMS Displacement 0.026466 0.000004 NO Predicted change in Energy=-1.139363D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.581869 5.348791 7.258678 2 9 0 -1.132967 7.959533 3.826411 3 9 0 3.858948 9.640332 3.816596 4 8 0 3.102049 5.657113 4.893263 5 1 0 3.276255 5.407241 3.965648 6 7 0 5.306626 7.353510 0.958162 7 7 0 4.421307 5.984100 2.508555 8 7 0 4.974286 7.066844 3.097348 9 7 0 2.038931 7.562921 8.473103 10 7 0 -0.335596 9.345255 15.489416 11 6 0 4.642383 6.201869 1.225003 12 6 0 5.493969 7.872633 2.160106 13 6 0 4.929317 7.210629 4.544332 14 6 0 3.522564 6.962357 5.052718 15 6 0 2.405319 8.032376 4.905069 16 6 0 1.046862 7.539029 4.564056 17 6 0 0.095383 8.394247 4.145963 18 6 0 0.323874 9.827542 4.273783 19 6 0 1.611914 10.199492 4.203273 20 6 0 2.644474 9.373065 4.339082 21 6 0 3.043849 7.615944 6.281866 22 6 0 2.261164 6.953091 7.345953 23 6 0 0.954578 5.556974 8.840121 24 6 0 1.299480 6.783854 9.337442 25 6 0 0.948647 7.320306 10.666097 26 6 0 0.330648 6.515983 11.633520 27 6 0 -0.002987 7.033592 12.874566 28 6 0 0.285475 8.373161 13.164234 29 6 0 0.907783 9.186093 12.210414 30 6 0 1.235281 8.657683 10.971179 31 6 0 -0.057085 8.914703 14.450957 32 1 0 4.312742 5.508150 0.465407 33 1 0 5.986104 8.804071 2.398787 34 1 0 0.824519 6.484075 4.666089 35 1 0 -0.496328 10.459113 4.608778 36 1 0 3.667511 8.409241 6.680980 37 1 0 0.374609 4.773955 9.305953 38 1 0 0.113254 5.474593 11.423974 39 1 0 -0.480500 6.407989 13.619896 40 1 0 1.129336 10.221702 12.442262 41 1 0 1.716505 9.277382 10.224427 42 1 0 5.296668 8.201084 4.801481 43 1 0 5.575981 6.454382 4.996051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.095759 0.000000 3 F 5.954018 5.267295 0.000000 4 O 2.828638 4.937071 4.195014 0.000000 5 H 3.703836 5.096549 4.275606 0.976347 0.000000 6 N 7.588755 7.075484 3.936492 4.819019 4.117686 7 N 5.570430 6.040616 3.923679 2.744849 1.940884 8 N 5.637097 6.215059 2.895537 2.952613 2.528149 9 N 2.566341 5.640034 5.413978 4.192562 5.147337 10 N 9.348447 11.772074 12.407095 11.734490 12.702388 11 C 6.819070 6.573536 4.376432 4.015660 3.163681 12 C 6.904327 6.833769 2.922672 4.254405 3.775764 13 C 4.694626 6.150411 2.752952 2.423649 2.513901 14 C 3.352037 4.916519 2.968619 1.380551 1.913315 15 C 3.663218 3.699767 2.425559 2.475368 2.921023 16 C 3.513454 2.339358 3.589150 2.806026 3.142102 17 C 4.601460 1.341615 3.978145 4.134054 4.367226 18 C 5.527327 2.410805 3.569428 5.049207 5.324524 19 C 5.732861 3.562837 2.347625 4.830093 5.078599 20 C 5.084087 4.065706 1.348840 3.784810 4.033157 21 C 2.869063 4.857273 3.292429 2.401796 3.208932 22 C 1.744372 4.992016 4.714927 2.898678 3.853119 23 C 1.714001 5.938638 7.095420 4.494368 5.401212 24 C 2.541733 6.137628 6.722357 4.926411 5.887179 25 C 3.987273 7.177954 7.795385 6.381924 7.346672 26 C 4.697567 8.073225 9.127692 7.338214 8.288677 27 C 6.073593 9.165333 10.186091 8.673934 9.631577 28 C 6.760403 9.453994 10.087307 9.149806 10.117086 29 C 6.300712 8.715539 8.909090 8.414820 9.373663 30 C 4.985134 7.559347 7.683572 7.030598 7.988017 31 C 8.193338 10.721514 11.355681 10.580243 11.547951 32 H 7.323359 6.852837 5.339600 4.592808 3.651873 33 H 7.413149 7.309755 2.689667 4.944040 4.619177 34 H 2.929840 2.591097 4.459973 2.433643 2.767887 35 H 6.120152 2.695423 4.501820 6.007366 6.337776 36 H 3.748331 5.603158 3.123608 3.330148 4.066708 37 H 2.445251 6.515065 8.121286 5.262198 6.110602 38 H 4.418411 8.090177 9.447529 7.184455 8.101589 39 H 6.770551 9.937069 11.197479 9.463223 10.407651 40 H 7.128786 9.190664 9.065918 9.039604 9.982047 41 H 4.924187 7.126768 6.766246 6.591463 7.522176 42 H 5.288962 6.507635 2.260193 3.361036 3.547710 43 H 4.721731 6.974490 3.806520 2.601258 2.728915 6 7 8 9 10 6 N 0.000000 7 N 2.250064 0.000000 8 N 2.183745 1.350851 0.000000 9 N 8.197317 6.613942 6.145009 0.000000 10 N 15.714931 14.227729 13.672943 7.618645 0.000000 11 C 1.355986 1.320531 2.089024 7.820830 15.431612 12 C 1.322594 2.199676 1.340817 7.203273 14.622687 13 C 3.608794 2.430399 1.454805 4.890161 12.331699 14 C 4.483443 2.870103 2.437598 3.776358 11.379292 15 C 4.945353 3.742048 3.286290 3.617388 11.012024 16 C 5.584128 4.246148 4.218869 4.033041 11.159621 17 C 6.196956 5.215701 5.163844 4.815872 11.391405 18 C 6.476264 5.888721 5.534599 5.069932 11.245351 19 C 5.681659 5.341750 4.726743 5.036398 11.484753 20 C 4.753554 4.241821 3.505507 4.553397 11.541731 21 C 5.790583 4.335687 3.764206 2.411263 9.959425 22 C 7.087951 5.385683 5.042283 1.300672 8.875901 23 C 9.181129 7.231140 7.170579 2.309621 7.760719 24 C 9.305593 7.551100 7.247279 1.378701 6.861563 25 C 10.641291 8.966064 8.576477 2.461057 5.386475 26 C 11.807839 10.014060 9.733091 3.741998 4.828726 27 C 13.049713 11.319453 10.971251 4.880830 3.505975 28 C 13.237818 11.677167 11.181842 5.073244 2.595606 29 C 12.219712 10.803874 10.201747 4.228674 3.510439 30 C 10.887480 9.429466 8.860482 2.843368 4.832689 31 C 14.603501 13.086841 12.555227 6.477295 1.158163 32 H 2.153129 2.100659 3.129582 8.574118 16.187998 33 H 2.154349 3.226899 2.128314 7.349690 14.547211 34 H 5.881660 4.223957 4.474498 4.139090 11.255072 35 H 7.526356 6.972791 6.612074 5.454216 10.938684 36 H 6.045817 4.884532 4.043774 2.565197 9.720573 37 H 10.033170 8.002802 8.059848 3.352900 7.722461 38 H 11.833624 9.914819 9.772287 4.095972 5.631280 39 H 13.953649 12.151926 11.870669 5.845586 3.484773 40 H 12.552323 11.290389 10.586037 4.863198 3.492755 41 H 10.121952 8.814553 8.142166 2.471937 5.651181 42 H 3.935681 3.307384 2.072317 4.949839 12.135217 43 H 4.145543 2.782458 2.083799 5.082271 12.386066 11 12 13 14 15 11 C 0.000000 12 C 2.095487 0.000000 13 C 3.481074 2.538034 0.000000 14 C 4.060017 3.616938 1.516261 0.000000 15 C 4.679541 4.135227 2.678800 1.554020 0.000000 16 C 5.085770 5.066264 3.896370 2.588522 1.484954 17 C 5.832130 5.775850 4.992652 3.823361 2.458251 18 C 6.410155 5.917701 5.303917 4.364361 2.820205 19 C 5.833938 4.965798 4.478257 3.853724 2.412136 20 C 4.872947 3.888297 3.152580 2.663049 1.474782 21 C 5.488787 4.801862 2.595822 1.472124 1.573755 22 C 6.610641 6.179773 3.877428 2.617278 2.672742 23 C 8.485625 8.401842 6.081688 4.786865 4.870000 24 C 8.793485 8.384112 6.027583 4.830407 4.735780 25 C 10.199453 9.660067 7.302997 6.185726 5.984845 26 C 11.270624 10.874096 8.478613 7.327656 7.202483 27 C 12.569151 12.071461 9.682549 8.579971 8.385129 28 C 12.893502 12.184817 9.859992 8.846796 8.533679 29 C 11.980488 11.125061 8.879415 7.938180 7.545975 30 C 10.612602 9.817726 7.552763 6.567647 6.209484 31 C 14.295816 13.526461 11.220931 10.244631 9.897773 32 H 1.080229 3.139758 4.462761 4.876733 5.451659 33 H 3.155125 1.080159 2.873886 4.062547 4.438354 34 H 5.147505 5.478303 4.170381 2.767253 2.225596 35 H 7.482006 6.969184 6.324114 5.345641 3.794258 36 H 5.965782 4.905324 2.755737 2.183053 2.211111 37 H 9.249573 9.320557 7.025367 5.726145 5.840280 38 H 11.183066 10.978249 8.575416 7.377652 7.368306 39 H 13.413418 13.006393 10.596047 9.472507 9.322810 40 H 12.422860 11.414503 9.267346 8.423552 7.951764 41 H 9.950336 9.015311 6.845225 5.947081 5.506366 42 H 4.149235 2.669021 1.087232 2.178304 2.898119 43 H 3.893092 3.171868 1.092764 2.116074 3.542802 16 17 18 19 20 16 C 0.000000 17 C 1.345924 0.000000 18 C 2.417490 1.457011 0.000000 19 C 2.743631 2.358402 1.342522 0.000000 20 C 2.442676 2.737379 2.365586 1.329514 0.000000 21 C 2.635288 3.723075 4.040028 3.611885 2.649789 22 C 3.091408 4.124012 4.631823 4.564766 3.878720 23 C 4.713999 5.551887 6.283866 6.594348 6.138212 24 C 4.839351 5.567286 5.988028 6.174455 5.787627 25 C 6.106749 6.662849 6.894798 7.106175 6.864456 26 C 7.178921 7.723130 8.070452 8.391571 8.168570 27 C 8.391795 8.834567 9.049114 9.371348 9.237785 28 C 8.674015 9.020299 9.008707 9.240874 9.189558 29 C 7.822976 8.143856 7.983891 8.101672 8.062811 30 C 6.506774 6.924763 6.859617 6.951517 6.817793 31 C 10.043007 10.319255 10.225130 10.461897 10.476571 32 H 5.620443 6.297791 7.005137 6.578359 5.720668 33 H 5.539390 6.158017 6.051773 4.933245 3.905764 34 H 1.082948 2.109722 3.403428 3.826031 3.430078 35 H 3.303078 2.197269 1.088042 2.162526 3.334197 36 H 3.479430 4.380255 4.357302 3.683682 2.731308 37 H 5.530203 6.309515 7.131903 7.550147 7.139601 38 H 7.224403 7.841820 8.373634 8.758378 8.473538 39 H 9.253125 9.697024 9.984497 10.364675 10.231844 40 H 8.322839 8.557875 8.217553 8.253140 8.287179 41 H 5.959034 6.352612 6.136143 6.092251 5.958822 42 H 4.307614 5.245987 5.258566 4.234253 2.936236 43 H 4.677179 5.875601 6.283670 5.510733 4.188562 21 22 23 24 25 21 C 0.000000 22 C 1.477921 0.000000 23 C 3.892182 2.426695 0.000000 24 C 3.615486 2.217996 1.368035 0.000000 25 C 4.868136 3.588997 2.538418 1.475191 0.000000 26 C 6.100129 4.722413 3.018620 2.506465 1.401701 27 C 7.286017 5.974816 4.401600 3.777570 2.421807 28 C 7.453120 6.306531 5.203514 4.265963 2.790876 29 C 6.494292 5.520953 4.952936 3.765389 2.422344 30 C 5.132816 4.135255 3.772877 2.486857 1.401361 31 C 8.833834 7.726791 6.616592 5.703405 4.228330 32 H 6.315384 7.323847 9.023053 9.456224 10.892893 33 H 5.014660 6.463417 8.794924 8.613400 9.794179 34 H 2.969392 3.076621 4.277730 4.704997 6.059273 35 H 4.838976 5.233362 6.636291 6.252417 6.973605 36 H 1.085157 2.130816 4.489691 3.912320 4.945620 37 H 4.934252 3.485588 1.080038 2.212707 2.943368 38 H 6.294049 4.840427 2.718623 2.734029 2.163080 39 H 8.229634 6.868494 5.062600 4.652850 3.405835 40 H 6.957428 6.159319 5.896240 4.635478 3.406686 41 H 4.479510 3.739599 4.042063 2.679242 2.148215 42 H 2.758464 4.152844 6.492740 6.209750 7.353555 43 H 3.068263 4.093747 6.077795 6.102843 7.369632 26 27 28 29 30 26 C 0.000000 27 C 1.385433 0.000000 28 C 2.407122 1.400559 0.000000 29 C 2.792021 2.429787 1.399249 0.000000 30 C 2.417423 2.791749 2.406776 1.386425 0.000000 31 C 3.720504 2.454896 1.437454 2.454518 3.720904 32 H 11.899561 13.226478 13.626715 12.769738 11.391294 33 H 11.067964 12.196137 12.189245 11.054561 9.801921 34 H 6.984986 8.268363 8.722252 8.014030 6.681876 35 H 8.098096 8.961073 8.840714 7.834346 6.835479 36 H 6.264721 7.329766 7.312458 6.228502 4.937942 37 H 2.907605 4.240700 5.277174 5.309156 4.312433 38 H 1.084280 2.132652 3.385242 3.876209 3.405295 39 H 2.148328 1.083935 2.157834 3.410547 3.875659 40 H 3.876121 3.410731 2.156490 1.084124 2.149758 41 H 3.395802 3.874853 3.392334 2.146278 1.083163 42 H 8.612646 9.727491 9.750759 8.667459 7.400575 43 H 8.460101 9.671162 9.919193 9.016727 7.707034 31 32 33 34 35 31 C 0.000000 32 H 15.043125 0.000000 33 H 13.482848 4.171474 0.000000 34 H 10.120713 5.546698 6.096311 0.000000 35 H 9.972293 8.050262 7.045931 4.189135 0.000000 36 H 8.631376 6.889557 4.885585 3.981037 5.082671 37 H 6.618401 9.705833 9.769322 4.965407 7.425834 38 H 4.585412 11.735716 11.270750 6.869786 8.465455 39 H 2.674614 14.029450 13.170856 9.048730 9.879884 40 H 2.674079 13.258835 11.245855 8.633170 8.003912 41 H 4.597904 10.778962 8.927157 6.284372 6.150498 42 H 11.058224 5.198225 2.571353 4.792345 6.220501 43 H 11.277406 4.797693 3.526332 4.762998 7.284283 36 37 38 39 40 36 H 0.000000 37 H 5.563182 0.000000 38 H 6.613690 2.246155 0.000000 39 H 8.328239 4.691629 2.458830 0.000000 40 H 6.551314 6.331192 4.960280 4.303813 0.000000 41 H 4.137162 4.788020 4.297736 4.958776 2.480987 42 H 2.495996 7.500810 8.840755 10.693704 8.934824 43 H 3.209785 6.960845 8.492325 10.538208 9.455761 41 42 43 41 H 0.000000 42 H 6.586678 0.000000 43 H 7.085253 1.779562 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): 0.3253338 0.0636536 0.0616813 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 2863.9914631383 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.007484 0.011389 -0.006932 Rot= 1.000000 -0.000310 0.000198 0.000533 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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2664. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2849 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2664. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2734 1271. Error on total polarization charges = 0.00929 SCF Done: E(RM062X) = -1754.22183316 A.U. after 11 cycles NFock= 11 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 -0.000059136 -0.000172172 -0.000648149 2 9 0.000186005 0.000016260 0.000209243 3 9 0.000298086 -0.000095731 -0.000441495 4 8 -0.000124655 0.000844033 0.003009343 5 1 0.000530151 -0.000522723 -0.001636048 6 7 0.000038604 -0.000136280 -0.000263375 7 7 0.000418435 0.000266251 -0.000410839 8 7 -0.000522535 0.000012459 0.000773386 9 7 -0.000409308 -0.000226124 0.000171541 10 7 0.000199315 0.000026662 -0.000478037 11 6 0.000712977 0.001715484 0.000164216 12 6 -0.000446473 -0.001280426 -0.000935466 13 6 -0.000113558 -0.000635982 0.000373999 14 6 -0.000682077 -0.000968437 -0.000247225 15 6 -0.000529047 0.001341038 -0.000595378 16 6 0.000008074 -0.000390575 0.000038391 17 6 -0.000096980 0.000583591 -0.000044263 18 6 0.000152810 -0.001268628 -0.000372543 19 6 0.000101415 0.001484120 -0.000013886 20 6 -0.000397373 -0.000851463 0.000558630 21 6 0.000279571 -0.000596632 0.000281415 22 6 -0.000169311 -0.000443824 0.000591683 23 6 0.000591295 0.000364854 -0.000212566 24 6 0.000157616 0.000534272 -0.000092738 25 6 0.000053162 0.000213518 0.000000079 26 6 0.000222052 0.000549419 -0.000232655 27 6 0.000190583 0.000504094 -0.000169728 28 6 0.000083736 0.000143996 -0.000002722 29 6 -0.000248140 -0.000614045 0.000136554 30 6 -0.000077430 -0.000646839 -0.000266951 31 6 -0.000438351 -0.000097370 0.001012396 32 1 0.000039962 0.000073262 -0.000109849 33 1 -0.000050953 0.000189893 -0.000136617 34 1 -0.000099698 0.000023386 0.000011816 35 1 -0.000018399 0.000098604 0.000029282 36 1 0.000003213 0.000275837 0.000063247 37 1 -0.000009369 -0.000032864 -0.000018748 38 1 0.000030972 -0.000154796 -0.000114764 39 1 -0.000026022 0.000108450 0.000188132 40 1 -0.000053230 0.000022790 0.000151481 41 1 0.000091629 -0.000061874 -0.000277047 42 1 -0.000218991 0.000053454 -0.000167295 43 1 0.000401372 -0.000248939 0.000123551 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009343 RMS 0.000540444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002220660 RMS 0.000431202 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= -1.80D-05 DEPred=-1.14D-04 R= 1.58D-01 Trust test= 1.58D-01 RLast= 1.06D-01 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00766 0.01000 0.01054 0.01103 0.01207 Eigenvalues --- 0.01430 0.01555 0.01574 0.01576 0.01640 Eigenvalues --- 0.01715 0.01782 0.01789 0.01842 0.01947 Eigenvalues --- 0.02042 0.02091 0.02096 0.02100 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02189 0.02206 Eigenvalues --- 0.02211 0.02213 0.02317 0.02380 0.02442 Eigenvalues --- 0.02492 0.02512 0.02546 0.02568 0.02683 Eigenvalues --- 0.02773 0.03003 0.04492 0.04982 0.05304 Eigenvalues --- 0.06167 0.09159 0.09234 0.10959 0.12414 Eigenvalues --- 0.12903 0.15694 0.15868 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16030 Eigenvalues --- 0.16157 0.17938 0.18577 0.20491 0.20910 Eigenvalues --- 0.22020 0.22615 0.22744 0.23035 0.23175 Eigenvalues --- 0.23494 0.23805 0.24107 0.24461 0.24556 Eigenvalues --- 0.24631 0.24937 0.24990 0.24999 0.25000 Eigenvalues --- 0.25000 0.28918 0.30145 0.30395 0.31134 Eigenvalues --- 0.31424 0.32693 0.33466 0.34171 0.34551 Eigenvalues --- 0.34887 0.34981 0.35045 0.35225 0.35299 Eigenvalues --- 0.35392 0.35435 0.35451 0.35494 0.35630 Eigenvalues --- 0.35826 0.35937 0.35957 0.35990 0.38225 Eigenvalues --- 0.39967 0.41884 0.42495 0.45653 0.46059 Eigenvalues --- 0.46627 0.47074 0.47861 0.48382 0.48733 Eigenvalues --- 0.49473 0.50335 0.52123 0.53239 0.54197 Eigenvalues --- 0.55199 0.55967 0.57160 0.58676 0.61341 Eigenvalues --- 0.63932 0.64520 1.29512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.74240404D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.68551 0.61490 -0.30041 Iteration 1 RMS(Cart)= 0.01918720 RMS(Int)= 0.00009411 Iteration 2 RMS(Cart)= 0.00019861 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29639 -0.00023 0.00004 -0.00028 -0.00025 3.29614 R2 3.23899 0.00013 -0.00020 0.00027 0.00007 3.23906 R3 2.53529 -0.00023 0.00048 -0.00031 0.00017 2.53546 R4 2.54894 0.00042 -0.00026 0.00025 -0.00001 2.54893 R5 1.84503 0.00178 -0.00084 0.00150 0.00066 1.84569 R6 2.60886 -0.00058 0.00024 -0.00075 -0.00051 2.60835 R7 2.56244 -0.00124 0.00052 -0.00112 -0.00060 2.56184 R8 2.49934 -0.00076 0.00126 -0.00158 -0.00032 2.49902 R9 2.55274 -0.00050 0.00088 -0.00153 -0.00065 2.55209 R10 2.49544 0.00057 -0.00030 0.00062 0.00032 2.49576 R11 2.53378 0.00062 -0.00073 0.00096 0.00023 2.53401 R12 2.74918 0.00084 0.00057 0.00011 0.00068 2.74987 R13 2.45791 -0.00022 0.00022 -0.00021 0.00001 2.45793 R14 2.60537 -0.00093 0.00084 -0.00151 -0.00067 2.60470 R15 2.18861 -0.00047 0.00016 -0.00023 -0.00007 2.18854 R16 2.04134 0.00002 0.00007 -0.00013 -0.00006 2.04128 R17 2.04120 0.00011 -0.00007 0.00011 0.00005 2.04125 R18 2.86532 0.00043 0.00069 -0.00057 0.00012 2.86544 R19 2.05457 -0.00007 -0.00061 0.00067 0.00006 2.05463 R20 2.06503 0.00046 -0.00043 0.00078 0.00035 2.06538 R21 2.93667 0.00026 0.00123 -0.00046 0.00078 2.93745 R22 2.78191 -0.00015 -0.00064 0.00037 -0.00027 2.78165 R23 2.80616 -0.00006 -0.00026 -0.00004 -0.00030 2.80586 R24 2.78693 -0.00018 0.00066 -0.00150 -0.00084 2.78609 R25 2.97397 0.00069 -0.00024 0.00104 0.00080 2.97476 R26 2.54343 -0.00004 0.00004 -0.00008 -0.00004 2.54339 R27 2.04648 -0.00000 0.00005 -0.00010 -0.00006 2.04642 R28 2.75335 -0.00042 -0.00030 -0.00014 -0.00043 2.75292 R29 2.53700 0.00020 0.00025 0.00022 0.00047 2.53747 R30 2.05610 0.00008 -0.00007 0.00011 0.00003 2.05613 R31 2.51242 0.00040 0.00028 0.00028 0.00056 2.51298 R32 2.79287 -0.00027 0.00001 -0.00023 -0.00022 2.79265 R33 2.05065 0.00023 -0.00020 0.00035 0.00014 2.05079 R34 2.58521 0.00010 -0.00004 0.00014 0.00010 2.58531 R35 2.04098 0.00002 -0.00001 -0.00003 -0.00003 2.04094 R36 2.78771 -0.00005 0.00009 -0.00007 0.00001 2.78772 R37 2.64883 -0.00037 0.00037 -0.00057 -0.00020 2.64863 R38 2.64819 -0.00071 0.00061 -0.00116 -0.00054 2.64764 R39 2.61809 0.00035 -0.00030 0.00060 0.00030 2.61839 R40 2.04899 0.00016 -0.00020 0.00028 0.00007 2.04907 R41 2.64667 -0.00048 0.00041 -0.00076 -0.00035 2.64632 R42 2.04834 0.00008 -0.00010 0.00012 0.00002 2.04836 R43 2.64420 -0.00024 0.00022 -0.00039 -0.00017 2.64402 R44 2.71639 0.00051 -0.00050 0.00089 0.00040 2.71679 R45 2.61996 0.00051 -0.00039 0.00080 0.00041 2.62038 R46 2.04870 0.00004 -0.00008 0.00006 -0.00002 2.04868 R47 2.04688 0.00020 -0.00023 0.00039 0.00016 2.04704 A1 1.55545 -0.00072 0.00114 -0.00201 -0.00086 1.55459 A2 1.87271 -0.00001 0.00178 -0.00222 -0.00044 1.87227 A3 1.79662 -0.00078 0.00246 -0.00440 -0.00194 1.79467 A4 1.79564 -0.00009 0.00228 -0.00294 -0.00065 1.79498 A5 1.91312 -0.00101 -0.00036 -0.00035 -0.00071 1.91241 A6 2.09450 0.00222 0.00147 0.00080 0.00227 2.09677 A7 2.27554 -0.00121 -0.00109 -0.00047 -0.00156 2.27397 A8 1.94979 -0.00008 0.00013 -0.00042 -0.00029 1.94950 A9 1.99692 0.00075 -0.00306 0.00472 0.00167 1.99859 A10 2.16099 -0.00051 0.00184 -0.00292 -0.00108 2.15992 A11 2.12527 -0.00024 0.00122 -0.00181 -0.00059 2.12468 A12 1.92246 0.00113 -0.00132 0.00295 0.00163 1.92409 A13 2.21907 -0.00072 0.00137 -0.00251 -0.00115 2.21792 A14 2.14166 -0.00041 -0.00004 -0.00044 -0.00048 2.14118 A15 1.92408 0.00218 0.00033 0.00240 0.00273 1.92681 A16 1.89108 -0.00136 -0.00088 -0.00293 -0.00381 1.88727 A17 1.90124 -0.00003 0.00117 0.00125 0.00241 1.90365 A18 1.96420 -0.00083 0.00019 -0.00285 -0.00266 1.96155 A19 1.87247 -0.00025 0.00018 0.00144 0.00161 1.87407 A20 1.91000 0.00033 -0.00093 0.00087 -0.00006 1.90994 A21 1.98088 0.00069 0.00089 0.00065 0.00155 1.98243 A22 2.00537 0.00032 -0.00258 0.00467 0.00211 2.00748 A23 2.00110 -0.00028 0.00012 -0.00137 -0.00124 1.99985 A24 2.12048 -0.00077 0.00380 -0.00588 -0.00209 2.11839 A25 2.10477 -0.00055 -0.00276 0.00136 -0.00141 2.10335 A26 2.03841 0.00013 -0.00072 0.00161 0.00089 2.03930 A27 2.14816 -0.00015 0.00249 -0.00463 -0.00214 2.14603 A28 1.94147 0.00004 -0.00068 0.00115 0.00046 1.94193 A29 2.07621 -0.00005 -0.00159 0.00147 -0.00012 2.07608 A30 2.10656 0.00014 0.00118 -0.00037 0.00081 2.10737 A31 2.10243 -0.00027 0.00069 -0.00144 -0.00075 2.10168 A32 2.08269 0.00023 -0.00069 0.00128 0.00059 2.08328 A33 2.09799 0.00004 0.00000 0.00016 0.00016 2.09815 A34 2.11221 -0.00021 0.00036 -0.00093 -0.00058 2.11164 A35 2.07513 -0.00002 0.00010 -0.00022 -0.00012 2.07501 A36 2.07940 0.00023 -0.00031 0.00088 0.00058 2.07998 A37 2.00247 0.00051 -0.00056 0.00175 0.00118 2.00365 A38 2.07124 -0.00018 0.00053 -0.00092 -0.00041 2.07082 A39 2.18780 -0.00032 0.00074 -0.00151 -0.00079 2.18701 A40 2.17432 -0.00096 0.00031 -0.00227 -0.00195 2.17237 A41 2.06553 -0.00036 0.00165 -0.00282 -0.00118 2.06436 A42 2.13713 -0.00019 -0.00161 0.00135 -0.00026 2.13687 A43 2.06956 0.00054 -0.00021 0.00136 0.00115 2.07071 A44 2.18248 0.00008 -0.00042 0.00029 -0.00013 2.18235 A45 2.03171 -0.00013 -0.00062 0.00101 0.00039 2.03210 A46 2.13375 0.00037 -0.00150 0.00174 0.00024 2.13399 A47 1.94068 -0.00042 0.00113 -0.00219 -0.00106 1.93962 A48 1.94704 0.00005 0.00068 -0.00053 0.00016 1.94720 A49 1.99109 0.00060 -0.00086 0.00167 0.00082 1.99191 A50 2.19284 -0.00025 -0.00007 -0.00019 -0.00026 2.19258 A51 2.09918 -0.00035 0.00095 -0.00151 -0.00056 2.09862 A52 1.93058 0.00045 -0.00091 0.00161 0.00070 1.93128 A53 2.10183 -0.00026 0.00040 -0.00103 -0.00063 2.10120 A54 2.25077 -0.00019 0.00050 -0.00058 -0.00007 2.25070 A55 1.99773 -0.00026 0.00058 -0.00094 -0.00036 1.99738 A56 2.07912 -0.00016 0.00039 -0.00057 -0.00017 2.07894 A57 2.20631 0.00042 -0.00096 0.00149 0.00053 2.20684 A58 2.11508 0.00035 -0.00082 0.00124 0.00042 2.11550 A59 2.08803 -0.00013 0.00035 -0.00049 -0.00013 2.08790 A60 2.08007 -0.00023 0.00046 -0.00075 -0.00029 2.07978 A61 2.10603 0.00019 -0.00029 0.00050 0.00021 2.10623 A62 2.10149 -0.00020 0.00046 -0.00068 -0.00022 2.10127 A63 2.07563 0.00001 -0.00017 0.00018 0.00002 2.07565 A64 2.08634 0.00021 -0.00045 0.00064 0.00019 2.08653 A65 2.10181 0.00011 -0.00040 0.00061 0.00020 2.10202 A66 2.09503 -0.00031 0.00085 -0.00124 -0.00039 2.09463 A67 2.10168 -0.00052 0.00098 -0.00147 -0.00049 2.10119 A68 2.09022 0.00011 -0.00046 0.00057 0.00011 2.09034 A69 2.09128 0.00041 -0.00052 0.00089 0.00037 2.09165 A70 2.08624 0.00034 -0.00068 0.00100 0.00032 2.08656 A71 2.09450 -0.00033 0.00085 -0.00121 -0.00036 2.09414 A72 2.10244 -0.00001 -0.00017 0.00021 0.00004 2.10248 A73 2.10599 0.00001 -0.00003 0.00009 0.00006 2.10605 A74 2.07920 -0.00024 0.00072 -0.00105 -0.00033 2.07887 A75 2.09800 0.00022 -0.00069 0.00095 0.00027 2.09827 A76 3.13596 0.00050 0.00349 0.00476 0.00825 3.14420 A77 3.14150 0.00001 0.00007 0.00002 0.00008 3.14158 D1 0.01280 -0.00015 -0.00510 0.00453 -0.00057 0.01223 D2 3.14108 -0.00011 -0.00275 0.00205 -0.00069 3.14039 D3 -0.01422 0.00014 0.00492 -0.00432 0.00060 -0.01362 D4 3.12644 0.00003 0.00247 -0.00253 -0.00005 3.12639 D5 -0.87578 -0.00003 -0.00073 -0.00022 -0.00095 -0.87673 D6 1.67378 0.00006 0.00379 -0.00319 0.00061 1.67440 D7 2.89218 0.00037 0.00274 -0.00163 0.00110 2.89328 D8 -0.00656 -0.00006 0.00005 -0.00078 -0.00073 -0.00729 D9 3.13428 0.00000 0.00123 -0.00159 -0.00036 3.13392 D10 0.00602 0.00002 -0.00241 0.00334 0.00093 0.00695 D11 -3.13494 0.00011 -0.00161 0.00241 0.00080 -3.13415 D12 -0.00026 -0.00007 -0.00365 0.00403 0.00038 0.00012 D13 3.13387 -0.00007 -0.00176 0.00152 -0.00024 3.13363 D14 0.00431 0.00008 0.00223 -0.00200 0.00023 0.00454 D15 -3.13655 0.00002 0.00107 -0.00120 -0.00013 -3.13667 D16 -0.00385 0.00003 0.00398 -0.00485 -0.00087 -0.00472 D17 3.13715 -0.00006 0.00324 -0.00398 -0.00074 3.13640 D18 -3.13695 0.00002 0.00182 -0.00201 -0.00019 -3.13714 D19 0.00404 -0.00007 0.00108 -0.00114 -0.00006 0.00398 D20 -0.84724 -0.00053 -0.00185 -0.00028 -0.00214 -0.84938 D21 -3.00373 -0.00001 -0.00172 0.00366 0.00194 -3.00179 D22 1.20298 0.00040 -0.00075 0.00359 0.00285 1.20583 D23 2.28512 -0.00053 0.00049 -0.00338 -0.00290 2.28222 D24 0.12863 -0.00000 0.00062 0.00056 0.00118 0.12981 D25 -1.94784 0.00040 0.00159 0.00049 0.00208 -1.94575 D26 -0.00752 0.00011 0.00375 -0.00339 0.00036 -0.00716 D27 -3.13659 0.00007 0.00155 -0.00107 0.00048 -3.13611 D28 -0.00392 0.00001 0.00019 -0.00007 0.00012 -0.00380 D29 -3.13792 -0.00002 -0.00170 0.00189 0.00018 -3.13774 D30 1.16856 0.00132 0.01871 0.00538 0.02409 1.19265 D31 -1.33748 0.00076 0.01633 0.00438 0.02072 -1.31676 D32 -2.64040 0.00105 0.01629 0.00578 0.02206 -2.61834 D33 -3.00122 0.00056 0.01795 0.00138 0.01933 -2.98190 D34 0.77592 0.00001 0.01556 0.00039 0.01596 0.79188 D35 -0.52700 0.00029 0.01552 0.00179 0.01730 -0.50970 D36 -0.89938 0.00030 0.01702 0.00170 0.01871 -0.88066 D37 2.87777 -0.00025 0.01464 0.00070 0.01534 2.89311 D38 1.57484 0.00003 0.01460 0.00210 0.01669 1.59153 D39 -0.03874 -0.00017 0.00283 -0.00433 -0.00149 -0.04023 D40 -2.55925 -0.00023 0.00119 -0.00151 -0.00031 -2.55957 D41 2.45912 0.00051 0.00643 -0.00473 0.00170 2.46082 D42 -0.06140 0.00045 0.00479 -0.00191 0.00288 -0.05852 D43 0.07903 -0.00014 0.00176 -0.00435 -0.00260 0.07643 D44 2.66469 -0.00012 0.00122 -0.00287 -0.00165 2.66304 D45 -2.38802 -0.00020 0.00395 -0.00549 -0.00154 -2.38956 D46 0.19764 -0.00019 0.00341 -0.00401 -0.00060 0.19705 D47 -2.89818 0.00002 -0.00281 0.00478 0.00196 -2.89622 D48 0.25587 0.00004 -0.00253 0.00494 0.00241 0.25828 D49 -0.30709 0.00000 -0.00024 0.00023 -0.00001 -0.30710 D50 2.84697 0.00002 0.00004 0.00040 0.00043 2.84740 D51 2.26286 0.00025 -0.00158 0.00371 0.00212 2.26498 D52 -0.86628 0.00027 -0.00130 0.00387 0.00257 -0.86371 D53 0.10670 0.00030 0.00311 -0.00190 0.00121 0.10791 D54 3.09369 0.00015 0.00174 -0.00256 -0.00082 3.09288 D55 -2.44377 0.00021 0.00164 0.00050 0.00213 -2.44164 D56 0.54322 0.00006 0.00026 -0.00016 0.00010 0.54332 D57 1.28081 0.00002 0.00405 -0.00375 0.00030 1.28111 D58 -2.01538 -0.00013 0.00267 -0.00440 -0.00173 -2.01711 D59 -0.19075 0.00012 -0.00045 0.00165 0.00120 -0.18955 D60 -2.55201 0.00013 -0.00128 0.00329 0.00201 -2.55000 D61 2.32417 0.00036 -0.00265 0.00604 0.00339 2.32756 D62 -0.03709 0.00036 -0.00348 0.00768 0.00420 -0.03289 D63 3.13377 0.00014 -0.00161 0.00329 0.00168 3.13545 D64 -0.20380 0.00015 -0.00072 0.00170 0.00098 -0.20283 D65 -0.02039 0.00012 -0.00190 0.00313 0.00123 -0.01916 D66 2.92522 0.00013 -0.00101 0.00154 0.00053 2.92575 D67 -2.81638 -0.00003 0.00237 -0.00445 -0.00208 -2.81846 D68 0.53544 -0.00001 -0.00087 -0.00103 -0.00190 0.53354 D69 0.51699 -0.00001 0.00147 -0.00281 -0.00134 0.51565 D70 -2.41437 0.00001 -0.00177 0.00061 -0.00116 -2.41553 D71 -0.28244 0.00003 -0.00142 0.00277 0.00134 -0.28110 D72 2.63274 0.00004 0.00202 -0.00079 0.00122 2.63396 D73 2.72217 -0.00018 -0.00064 -0.00213 -0.00279 2.71937 D74 -0.25813 -0.00001 0.00046 -0.00106 -0.00060 -0.25873 D75 -0.14788 -0.00008 -0.00320 0.00555 0.00235 -0.14553 D76 2.97965 -0.00003 -0.00073 0.00295 0.00223 2.98187 D77 1.16803 0.00014 -0.00336 0.00601 0.00266 1.17069 D78 -1.98763 0.00019 -0.00088 0.00342 0.00254 -1.98509 D79 -2.75637 -0.00004 -0.00235 0.00372 0.00137 -2.75499 D80 0.37116 0.00001 0.00012 0.00113 0.00125 0.37241 D81 0.01347 -0.00011 -0.00402 0.00348 -0.00054 0.01293 D82 -3.13637 -0.00009 -0.00195 0.00134 -0.00061 -3.13698 D83 -3.12709 0.00001 -0.00131 0.00150 0.00018 -3.12691 D84 0.00626 0.00003 0.00075 -0.00064 0.00011 0.00637 D85 -3.01535 0.00002 0.00105 -0.00099 0.00006 -3.01529 D86 0.12713 0.00001 0.00093 -0.00103 -0.00010 0.12703 D87 0.13483 -0.00001 -0.00110 0.00124 0.00013 0.13497 D88 -3.00587 -0.00002 -0.00123 0.00120 -0.00003 -3.00590 D89 -3.13335 -0.00001 0.00001 -0.00015 -0.00014 -3.13349 D90 0.01686 0.00000 -0.00026 0.00033 0.00007 0.01693 D91 0.00736 -0.00000 0.00013 -0.00011 0.00002 0.00738 D92 -3.12561 0.00002 -0.00014 0.00036 0.00023 -3.12539 D93 3.13500 0.00001 0.00011 -0.00000 0.00011 3.13511 D94 -0.00518 0.00001 0.00008 0.00003 0.00011 -0.00507 D95 -0.00573 0.00000 -0.00000 -0.00004 -0.00005 -0.00578 D96 3.13729 -0.00000 -0.00004 -0.00001 -0.00005 3.13724 D97 -0.00381 -0.00000 -0.00008 0.00006 -0.00003 -0.00383 D98 -3.14124 0.00001 -0.00021 0.00034 0.00012 -3.14112 D99 3.12930 -0.00002 0.00019 -0.00042 -0.00023 3.12906 D100 -0.00814 -0.00001 0.00006 -0.00014 -0.00008 -0.00822 D101 -0.00146 0.00001 -0.00009 0.00016 0.00007 -0.00139 D102 -3.14024 0.00000 0.00004 -0.00005 -0.00000 -3.14024 D103 3.13599 -0.00001 0.00003 -0.00012 -0.00008 3.13591 D104 -0.00279 -0.00001 0.00017 -0.00032 -0.00015 -0.00294 D105 0.00307 -0.00001 0.00022 -0.00031 -0.00010 0.00297 D106 -3.13999 -0.00000 0.00009 -0.00009 0.00000 -3.13999 D107 -3.14134 -0.00000 0.00008 -0.00011 -0.00003 -3.14137 D108 -0.00121 0.00000 -0.00004 0.00011 0.00007 -0.00115 D109 0.00057 0.00000 -0.00017 0.00026 0.00009 0.00066 D110 3.14073 0.00001 -0.00013 0.00022 0.00008 3.14081 D111 -3.13955 -0.00000 -0.00004 0.00003 -0.00001 -3.13956 D112 0.00061 0.00000 -0.00000 -0.00001 -0.00001 0.00060 Item Value Threshold Converged? Maximum Force 0.002221 0.000002 NO RMS Force 0.000431 0.000001 NO Maximum Displacement 0.127839 0.000006 NO RMS Displacement 0.019194 0.000004 NO Predicted change in Energy=-8.458819D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.581598 5.337288 7.266104 2 9 0 -1.132405 7.953760 3.829805 3 9 0 3.866082 9.611495 3.809516 4 8 0 3.099872 5.638558 4.902060 5 1 0 3.273232 5.385013 3.974913 6 7 0 5.304229 7.405050 0.962817 7 7 0 4.412433 6.007434 2.485655 8 7 0 4.970507 7.074692 3.096709 9 7 0 2.038763 7.555549 8.474094 10 7 0 -0.332880 9.372519 15.480941 11 6 0 4.634619 6.251848 1.206926 12 6 0 5.493068 7.897266 2.175613 13 6 0 4.927949 7.191294 4.546572 14 6 0 3.521194 6.943966 5.055603 15 6 0 2.406142 8.016589 4.905952 16 6 0 1.045959 7.526964 4.567146 17 6 0 0.098305 8.384742 4.145691 18 6 0 0.332885 9.817436 4.266399 19 6 0 1.622393 10.185025 4.195105 20 6 0 2.650800 9.353610 4.334823 21 6 0 3.044438 7.600894 6.283562 22 6 0 2.261021 6.941615 7.349171 23 6 0 0.954820 5.551072 8.847042 24 6 0 1.299307 6.779614 9.340677 25 6 0 0.948140 7.320857 10.667306 26 6 0 0.330031 6.520523 11.637806 27 6 0 -0.003688 7.042885 12.877013 28 6 0 0.284769 8.383291 13.161880 29 6 0 0.907156 9.192210 12.204840 30 6 0 1.234796 8.659049 10.967434 31 6 0 -0.057932 8.929685 14.446748 32 1 0 4.301656 5.575800 0.433026 33 1 0 5.989018 8.821605 2.433351 34 1 0 0.818978 6.473482 4.673758 35 1 0 -0.485034 10.453876 4.597799 36 1 0 3.669192 8.394463 6.680627 37 1 0 0.374674 4.769528 9.315085 38 1 0 0.112727 5.478287 11.432205 39 1 0 -0.481226 6.420268 13.624838 40 1 0 1.128786 10.228636 12.432881 41 1 0 1.716217 9.275721 10.218189 42 1 0 5.299267 8.176520 4.817848 43 1 0 5.573143 6.426025 4.985470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.100970 0.000000 3 F 5.952791 5.266247 0.000000 4 O 2.825707 4.941868 4.191057 0.000000 5 H 3.700789 5.101877 4.271063 0.976699 0.000000 6 N 7.606908 7.067599 3.878191 4.847404 4.156708 7 N 5.596018 6.028279 3.878191 2.774509 1.975621 8 N 5.646870 6.209325 2.857135 2.970025 2.550883 9 N 2.566890 5.637757 5.415191 4.190493 5.145655 10 N 9.350501 11.764399 12.406069 11.731964 12.700115 11 C 6.846240 6.560073 4.318721 4.047912 3.204143 12 C 6.911309 6.829087 2.873205 4.273484 3.804809 13 C 4.693747 6.150041 2.743754 2.424712 2.515460 14 C 3.351084 4.917138 2.964353 1.380282 1.913037 15 C 3.664539 3.699101 2.424319 2.477157 2.922990 16 C 3.516528 2.339037 3.587808 2.810126 3.146338 17 C 4.606964 1.341706 3.976692 4.137998 4.371235 18 C 5.534369 2.410596 3.568561 5.052059 5.327004 19 C 5.738750 3.563832 2.347712 4.832504 5.080735 20 C 5.085906 4.065373 1.348837 3.784843 4.033202 21 C 2.868658 4.857104 3.292191 2.400496 3.208167 22 C 1.744242 4.992566 4.715256 2.896546 3.851389 23 C 1.714036 5.941556 7.095009 4.491301 5.398171 24 C 2.542410 6.136901 6.723216 4.923958 5.884957 25 C 3.987980 7.175002 7.796839 6.379509 7.344499 26 C 4.698749 8.072036 9.129068 7.336222 8.286841 27 C 6.074906 9.162732 10.187854 8.672029 9.629856 28 C 6.761662 9.448836 10.089648 9.147840 10.115381 29 C 6.301303 8.708317 8.911370 8.412315 9.371487 30 C 4.985400 7.552935 7.685481 7.027847 7.985605 31 C 8.194817 10.715709 11.358409 10.578483 11.546458 32 H 7.358435 6.835336 5.279891 4.628228 3.693105 33 H 7.410892 7.308755 2.650399 4.957164 4.643498 34 H 2.931345 2.590632 4.458574 2.439610 2.774259 35 H 6.129461 2.694343 4.501466 6.010941 6.340814 36 H 3.747953 5.601494 3.124614 3.329029 4.066259 37 H 2.444860 6.519120 8.120706 5.258964 6.107200 38 H 4.419713 8.091651 9.448623 7.182723 8.099919 39 H 6.772118 9.935708 11.199266 9.461616 10.406188 40 H 7.129229 9.181555 9.068410 9.036993 9.979807 41 H 4.923838 7.118544 6.767994 6.588223 7.519335 42 H 5.279797 6.510933 2.264930 3.359417 3.550756 43 H 4.724306 6.973801 3.800546 2.596946 2.719287 6 7 8 9 10 6 N 0.000000 7 N 2.251148 0.000000 8 N 2.184949 1.350509 0.000000 9 N 8.191776 6.625132 6.143502 0.000000 10 N 15.697893 14.237951 13.666570 7.617216 0.000000 11 C 1.355670 1.320702 2.088342 7.826228 15.432503 12 C 1.322425 2.198946 1.340938 7.191652 14.599651 13 C 3.609789 2.432008 1.455166 4.889326 12.328605 14 C 4.488062 2.876809 2.440259 3.775939 11.377146 15 C 4.931653 3.730918 3.276660 3.616512 11.007778 16 C 5.580225 4.239661 4.215307 4.031219 11.154291 17 C 6.179978 5.197981 5.153149 4.815394 11.386375 18 C 6.437975 5.859170 5.513470 5.072559 11.243094 19 C 5.633104 5.306487 4.700054 5.039569 11.482742 20 C 4.712536 4.209474 3.479574 4.554248 11.538572 21 C 5.784059 4.339888 3.760673 2.410781 9.956742 22 C 7.089528 5.399543 5.044052 1.300679 8.874869 23 C 9.193236 7.254695 7.177290 2.309102 7.763391 24 C 9.306939 7.568299 7.249271 1.378346 6.862218 25 C 10.637655 8.981415 8.576361 2.460634 5.387153 26 C 11.810183 10.034497 9.736091 3.741673 4.831461 27 C 13.048111 11.338192 10.972601 4.880587 3.509417 28 C 13.227587 11.690342 11.179277 5.073164 2.595787 29 C 12.202921 10.811676 10.195723 4.228198 3.507569 30 C 10.873140 9.437639 8.855171 2.842679 4.830982 31 C 14.590877 13.099293 12.551876 6.477421 1.158125 32 H 2.152205 2.100444 3.128777 8.584805 16.196721 33 H 2.153609 3.226130 2.128171 7.327891 14.508946 34 H 5.895455 4.232956 4.481488 4.135372 11.248395 35 H 7.484918 6.943859 6.590529 5.458526 10.937790 36 H 6.028734 4.883452 4.034809 2.564878 9.716929 37 H 10.050217 8.029759 8.068684 3.352368 7.726962 38 H 11.843656 9.940233 9.778908 4.095737 5.635235 39 H 13.955932 12.173731 11.873970 5.845457 3.490403 40 H 12.528740 11.293723 10.576875 4.862658 3.487130 41 H 10.101245 8.817220 8.133290 2.470808 5.648427 42 H 3.931469 3.306136 2.069886 4.938079 12.118294 43 H 4.148800 2.787749 2.085991 5.092952 12.398300 11 12 13 14 15 11 C 0.000000 12 C 2.093487 0.000000 13 C 3.481643 2.537558 0.000000 14 C 4.065840 3.618205 1.516326 0.000000 15 C 4.665106 4.122876 2.677644 1.554431 0.000000 16 C 5.078925 5.062937 3.896530 2.589453 1.484797 17 C 5.810656 5.763879 4.991041 3.823604 2.457569 18 C 6.370142 5.889475 5.299975 4.364056 2.819658 19 C 5.785551 4.928926 4.473551 3.853617 2.412816 20 C 4.831170 3.855076 3.147357 2.661483 1.474338 21 C 5.488246 4.791542 2.594711 1.471984 1.574177 22 C 6.620946 6.174553 3.876778 2.616964 2.673191 23 C 8.509018 8.402874 6.080307 4.785545 4.870041 24 C 8.806859 8.377048 6.026606 4.829665 4.735185 25 C 10.209393 9.648703 7.301990 6.184971 5.983561 26 C 11.287379 10.866714 8.477995 7.327225 7.201826 27 C 12.582947 12.060856 9.681907 8.579571 8.384103 28 C 12.899038 12.168018 9.859184 8.846346 8.532000 29 C 11.978891 11.103732 8.878036 7.937216 7.543395 30 C 10.612302 9.798435 7.551236 6.566497 6.206962 31 C 14.299781 13.507785 11.220272 10.244356 9.896069 32 H 1.080198 3.137718 4.463555 4.883566 5.436681 33 H 3.153119 1.080184 2.872191 4.061020 4.427054 34 H 5.160152 5.487714 4.173138 2.769320 2.225800 35 H 7.440827 6.938367 6.320399 5.345925 3.793972 36 H 5.956866 4.885579 2.754320 2.183243 2.210781 37 H 9.278290 9.324847 7.023958 5.724680 5.840438 38 H 11.207241 10.976522 8.575122 7.377461 7.368494 39 H 13.431484 12.998402 10.595686 9.472350 9.322236 40 H 12.414820 11.388318 9.265687 8.422405 7.948549 41 H 9.943024 8.991539 6.843048 5.945361 5.502841 42 H 4.145464 2.664010 1.087262 2.176524 2.898881 43 H 3.897251 3.172738 1.092952 2.117469 3.544871 16 17 18 19 20 16 C 0.000000 17 C 1.345903 0.000000 18 C 2.417681 1.456781 0.000000 19 C 2.745174 2.359302 1.342772 0.000000 20 C 2.442565 2.736733 2.364856 1.329809 0.000000 21 C 2.635426 3.723522 4.041600 3.614084 2.650387 22 C 3.091711 4.125802 4.635897 4.568992 3.880199 23 C 4.714867 5.555718 6.290545 6.599977 6.139687 24 C 4.838318 5.568368 5.992548 6.178845 5.788831 25 C 6.104425 6.662247 6.898047 7.109674 6.865237 26 C 7.177724 7.724041 8.075103 8.395986 8.169817 27 C 8.389874 8.834419 9.052850 9.375111 9.238764 28 C 8.670765 9.018117 9.010476 9.243297 9.190025 29 C 7.818356 8.139787 7.983705 8.102661 8.062476 30 C 6.502382 6.921203 6.859970 6.952934 6.817552 31 C 10.039559 10.316645 10.226454 10.464013 10.477021 32 H 5.612268 6.272336 6.959696 6.525078 5.676372 33 H 5.537419 6.150077 6.028564 4.902051 3.878444 34 H 1.082918 2.109773 3.403565 3.827550 3.430100 35 H 3.303285 2.196816 1.088059 2.162335 3.333646 36 H 3.478608 4.379182 4.357097 3.684199 2.731278 37 H 5.531456 6.314174 7.139493 7.556362 7.141258 38 H 7.224752 7.844806 8.380064 8.764023 8.475422 39 H 9.251965 9.697899 9.989189 10.369111 10.233203 40 H 8.317192 8.552155 8.215471 8.252666 8.286177 41 H 5.953292 6.347182 6.134400 6.092058 5.957642 42 H 4.309919 5.248348 5.259434 4.235717 2.938236 43 H 4.677869 5.875002 6.283234 5.510280 4.187384 21 22 23 24 25 21 C 0.000000 22 C 1.477807 0.000000 23 C 3.890977 2.425569 0.000000 24 C 3.614683 2.217484 1.368087 0.000000 25 C 4.867247 3.588523 2.538807 1.475197 0.000000 26 C 6.099437 4.722121 3.019695 2.506676 1.401593 27 C 7.285330 5.974629 4.402829 3.777933 2.421993 28 C 7.452461 6.306471 5.204638 4.266457 2.791366 29 C 6.493211 5.520476 4.953278 3.765346 2.422324 30 C 5.131584 4.134555 3.772793 2.486519 1.401073 31 C 8.833345 7.726938 6.617960 5.704109 4.229030 32 H 6.317467 7.339122 9.055252 9.476789 10.910169 33 H 4.998481 6.449621 8.784928 8.595014 9.770399 34 H 2.969040 3.075138 4.276165 4.701549 6.054530 35 H 4.841330 5.238973 6.645805 6.259310 6.979162 36 H 1.085233 2.130884 4.488434 3.911516 4.944731 37 H 4.932991 3.484406 1.080021 2.212701 2.943916 38 H 6.293561 4.840213 2.719832 2.734212 2.162880 39 H 8.229125 6.868457 5.064095 4.653327 3.406045 40 H 6.956210 6.158779 5.896448 4.635359 3.406621 41 H 4.477779 3.738466 4.041383 2.678505 2.147823 42 H 2.750258 4.142889 6.480864 6.197339 7.340342 43 H 3.075664 4.101593 6.083271 6.112162 7.380693 26 27 28 29 30 26 C 0.000000 27 C 1.385591 0.000000 28 C 2.407229 1.400373 0.000000 29 C 2.791507 2.429208 1.399158 0.000000 30 C 2.416876 2.791472 2.407111 1.386644 0.000000 31 C 3.720851 2.455001 1.437664 2.454886 3.721561 32 H 11.925327 13.249194 13.639689 12.774063 11.396746 33 H 11.047221 12.171542 12.158614 11.020193 9.770344 34 H 6.981350 8.264041 8.716705 8.007275 6.675325 35 H 8.105387 8.967270 8.844399 7.835628 6.837505 36 H 6.263807 7.328848 7.311709 6.227534 4.936903 37 H 2.909125 4.242480 5.278749 5.309834 4.312590 38 H 1.084320 2.132836 3.385324 3.875734 3.404746 39 H 2.148600 1.083945 2.157437 3.409936 3.875392 40 H 3.875597 3.410097 2.156179 1.084113 2.149971 41 H 3.395283 3.874659 3.392756 2.146704 1.083246 42 H 8.599271 9.713732 9.737085 8.653896 7.387163 43 H 8.470698 9.682871 9.932344 9.030089 7.719556 31 32 33 34 35 31 C 0.000000 32 H 15.054533 0.000000 33 H 13.449869 4.169381 0.000000 34 H 10.115001 5.560458 6.104295 0.000000 35 H 9.975338 8.003335 7.018724 4.189243 0.000000 36 H 8.630791 6.883124 4.858332 3.980127 5.083006 37 H 6.620273 9.744857 9.762092 4.964149 7.436645 38 H 4.585711 11.770242 11.255574 6.867737 8.474840 39 H 2.674302 14.057489 13.148378 9.045174 9.887236 40 H 2.674180 13.255659 11.206791 8.625610 8.002727 41 H 4.598702 10.776053 8.891948 6.276806 6.149986 42 H 11.044571 5.194770 2.564706 4.795215 6.220362 43 H 11.291284 4.802532 3.524921 4.764609 7.285285 36 37 38 39 40 36 H 0.000000 37 H 5.561868 0.000000 38 H 6.612868 2.247921 0.000000 39 H 8.327393 4.693769 2.459216 0.000000 40 H 6.550288 6.331760 4.959793 4.303088 0.000000 41 H 4.135828 4.787599 4.297153 4.958591 2.481528 42 H 2.484872 7.488949 8.827819 10.679962 8.921480 43 H 3.220766 6.965172 8.501455 10.549601 9.469745 41 42 43 41 H 0.000000 42 H 6.573444 0.000000 43 H 7.097745 1.779702 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): 0.3260782 0.0636340 0.0617200 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 2864.8003481211 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.012411 -0.012438 0.008418 Rot= 1.000000 0.000292 -0.000060 -0.000478 Ang= 0.06 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 3.77D-15 for 62. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2267 212. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 62. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2485 1744. Error on total polarization charges = 0.00930 SCF Done: E(RM062X) = -1754.22190941 A.U. after 11 cycles NFock= 11 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 -0.000073805 -0.000020610 -0.000347249 2 9 0.000242799 0.000096463 0.000155919 3 9 0.000088109 0.000508635 -0.000103563 4 8 0.000360600 0.000334040 0.000950395 5 1 0.000056319 -0.000159022 -0.000960749 6 7 -0.000118725 -0.000040369 0.000381764 7 7 0.000004065 -0.000091066 0.000223007 8 7 -0.000261573 -0.000204171 0.000551743 9 7 -0.000293121 -0.000219853 -0.000012088 10 7 0.000056446 -0.000245679 -0.000322709 11 6 0.000253535 0.000685468 0.000023700 12 6 0.000264399 -0.000665175 -0.000716900 13 6 -0.000111734 -0.000099938 -0.000187697 14 6 -0.000266142 -0.000526176 -0.000012280 15 6 -0.000372336 0.000696330 -0.000477352 16 6 0.000140516 -0.000294596 0.000043707 17 6 -0.000224814 0.000396446 -0.000055424 18 6 0.000197608 -0.001006002 -0.000192845 19 6 0.000150300 0.001022781 -0.000018957 20 6 -0.000609781 -0.000560803 0.000368664 21 6 0.000247149 -0.000270711 0.000255360 22 6 -0.000089401 -0.000230418 0.000383393 23 6 0.000400570 0.000213623 -0.000101397 24 6 0.000047447 0.000326956 -0.000038782 25 6 0.000019957 0.000063855 0.000019352 26 6 0.000140442 0.000412072 -0.000106290 27 6 0.000190312 0.000317678 -0.000279580 28 6 -0.000071073 -0.000132320 0.000137382 29 6 -0.000158705 -0.000468184 0.000040861 30 6 -0.000061644 -0.000366388 -0.000117164 31 6 -0.000107123 0.000461206 0.000606545 32 1 0.000003958 0.000004139 -0.000111645 33 1 -0.000062017 0.000168837 -0.000123748 34 1 -0.000100182 -0.000021773 0.000068564 35 1 -0.000047094 0.000085099 -0.000022812 36 1 0.000003646 0.000157407 0.000089891 37 1 -0.000024811 -0.000030468 0.000031918 38 1 0.000018762 -0.000140162 -0.000102859 39 1 -0.000027156 0.000068618 0.000145677 40 1 -0.000037818 0.000040895 0.000122649 41 1 0.000063816 -0.000046574 -0.000195591 42 1 -0.000065934 0.000005498 0.000039050 43 1 0.000234234 -0.000225588 -0.000031857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022781 RMS 0.000307349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000962919 RMS 0.000201838 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= -7.62D-05 DEPred=-8.46D-05 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 6.04D-02 DXNew= 5.0454D-01 1.8110D-01 Trust test= 9.01D-01 RLast= 6.04D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00710 0.01012 0.01049 0.01103 0.01198 Eigenvalues --- 0.01436 0.01557 0.01574 0.01623 0.01642 Eigenvalues --- 0.01716 0.01780 0.01789 0.01861 0.01950 Eigenvalues --- 0.02046 0.02091 0.02099 0.02100 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02206 0.02211 Eigenvalues --- 0.02213 0.02235 0.02320 0.02380 0.02460 Eigenvalues --- 0.02502 0.02542 0.02568 0.02601 0.02720 Eigenvalues --- 0.02810 0.02995 0.04596 0.05211 0.05460 Eigenvalues --- 0.06571 0.09179 0.09290 0.11591 0.12714 Eigenvalues --- 0.13918 0.15704 0.15890 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16036 Eigenvalues --- 0.16174 0.17942 0.18442 0.20636 0.20738 Eigenvalues --- 0.22015 0.22586 0.22993 0.23155 0.23290 Eigenvalues --- 0.23484 0.23807 0.24193 0.24514 0.24537 Eigenvalues --- 0.24677 0.24989 0.24998 0.25000 0.25000 Eigenvalues --- 0.25779 0.29275 0.30369 0.30423 0.31282 Eigenvalues --- 0.32685 0.33370 0.33454 0.34387 0.34854 Eigenvalues --- 0.34983 0.35058 0.35149 0.35231 0.35282 Eigenvalues --- 0.35383 0.35433 0.35473 0.35558 0.35601 Eigenvalues --- 0.35892 0.35917 0.35942 0.37795 0.39829 Eigenvalues --- 0.41750 0.42055 0.42503 0.45713 0.45886 Eigenvalues --- 0.46665 0.47637 0.47887 0.48227 0.48751 Eigenvalues --- 0.49474 0.51312 0.52050 0.52961 0.54360 Eigenvalues --- 0.55164 0.55370 0.57427 0.58687 0.60233 Eigenvalues --- 0.62325 0.64617 1.29684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.88498419D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31449 0.00371 -0.04562 -0.27258 Iteration 1 RMS(Cart)= 0.00889825 RMS(Int)= 0.00002877 Iteration 2 RMS(Cart)= 0.00004097 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29614 -0.00015 -0.00016 -0.00043 -0.00059 3.29555 R2 3.23906 0.00012 -0.00058 0.00066 0.00008 3.23914 R3 2.53546 -0.00029 0.00199 -0.00130 0.00069 2.53615 R4 2.54893 0.00022 -0.00141 0.00099 -0.00042 2.54852 R5 1.84569 0.00096 -0.00284 0.00329 0.00045 1.84615 R6 2.60835 -0.00029 -0.00034 -0.00064 -0.00098 2.60737 R7 2.56184 -0.00049 0.00127 -0.00176 -0.00049 2.56136 R8 2.49902 -0.00059 0.00221 -0.00222 -0.00001 2.49901 R9 2.55209 -0.00014 -0.00054 -0.00044 -0.00098 2.55111 R10 2.49576 0.00021 -0.00026 0.00063 0.00037 2.49613 R11 2.53401 0.00033 -0.00159 0.00147 -0.00012 2.53389 R12 2.74987 -0.00021 0.00101 -0.00067 0.00034 2.75020 R13 2.45793 -0.00023 0.00084 -0.00071 0.00013 2.45806 R14 2.60470 -0.00056 0.00079 -0.00182 -0.00102 2.60367 R15 2.18854 -0.00039 0.00039 -0.00049 -0.00010 2.18844 R16 2.04128 0.00008 -0.00022 0.00023 0.00000 2.04128 R17 2.04125 0.00008 -0.00028 0.00035 0.00007 2.04132 R18 2.86544 0.00003 -0.00024 0.00010 -0.00014 2.86530 R19 2.05463 -0.00001 -0.00042 0.00033 -0.00010 2.05453 R20 2.06538 0.00029 -0.00082 0.00131 0.00049 2.06587 R21 2.93745 0.00083 0.00227 0.00175 0.00402 2.94147 R22 2.78165 0.00016 -0.00121 0.00043 -0.00078 2.78087 R23 2.80586 -0.00006 -0.00127 0.00036 -0.00091 2.80495 R24 2.78609 0.00033 -0.00202 0.00112 -0.00090 2.78520 R25 2.97476 0.00011 0.00113 0.00071 0.00185 2.97661 R26 2.54339 -0.00002 -0.00000 -0.00005 -0.00007 2.54332 R27 2.04642 0.00005 -0.00017 0.00015 -0.00003 2.04639 R28 2.75292 -0.00043 -0.00108 -0.00064 -0.00172 2.75119 R29 2.53747 0.00005 0.00194 -0.00062 0.00132 2.53879 R30 2.05613 0.00008 -0.00025 0.00032 0.00007 2.05620 R31 2.51298 0.00017 0.00204 -0.00045 0.00159 2.51457 R32 2.79265 -0.00011 0.00008 -0.00040 -0.00032 2.79233 R33 2.05079 0.00015 -0.00051 0.00068 0.00018 2.05097 R34 2.58531 0.00000 0.00015 0.00000 0.00015 2.58546 R35 2.04094 0.00005 -0.00022 0.00019 -0.00003 2.04091 R36 2.78772 -0.00006 0.00036 -0.00031 0.00006 2.78777 R37 2.64863 -0.00029 0.00073 -0.00103 -0.00030 2.64833 R38 2.64764 -0.00044 0.00055 -0.00144 -0.00089 2.64676 R39 2.61839 0.00018 -0.00006 0.00055 0.00049 2.61887 R40 2.04907 0.00015 -0.00057 0.00067 0.00010 2.04917 R41 2.64632 -0.00028 0.00043 -0.00095 -0.00052 2.64581 R42 2.04836 0.00007 -0.00035 0.00035 -0.00000 2.04836 R43 2.64402 -0.00018 0.00022 -0.00054 -0.00032 2.64370 R44 2.71679 0.00035 -0.00065 0.00131 0.00066 2.71745 R45 2.62038 0.00028 -0.00016 0.00084 0.00068 2.62106 R46 2.04868 0.00006 -0.00037 0.00030 -0.00007 2.04861 R47 2.04704 0.00014 -0.00038 0.00061 0.00023 2.04727 A1 1.55459 -0.00037 0.00124 -0.00226 -0.00103 1.55356 A2 1.87227 -0.00009 0.00083 -0.00142 -0.00059 1.87169 A3 1.79467 -0.00004 0.00038 -0.00219 -0.00182 1.79286 A4 1.79498 -0.00017 0.00063 -0.00147 -0.00084 1.79415 A5 1.91241 -0.00021 0.00121 -0.00133 -0.00012 1.91229 A6 2.09677 -0.00002 0.00089 0.00033 0.00123 2.09799 A7 2.27397 0.00022 -0.00210 0.00100 -0.00110 2.27287 A8 1.94950 0.00006 -0.00032 -0.00002 -0.00034 1.94916 A9 1.99859 0.00022 -0.00113 0.00271 0.00158 2.00017 A10 2.15992 -0.00019 0.00107 -0.00218 -0.00111 2.15881 A11 2.12468 -0.00003 0.00006 -0.00053 -0.00047 2.12421 A12 1.92409 0.00020 -0.00108 0.00228 0.00120 1.92528 A13 2.21792 -0.00024 0.00140 -0.00256 -0.00117 2.21675 A14 2.14118 0.00004 -0.00030 0.00028 -0.00003 2.14114 A15 1.92681 0.00003 -0.00072 0.00173 0.00101 1.92782 A16 1.88727 0.00011 0.00035 -0.00052 -0.00018 1.88709 A17 1.90365 -0.00019 0.00094 -0.00155 -0.00062 1.90303 A18 1.96155 -0.00001 0.00079 -0.00111 -0.00032 1.96123 A19 1.87407 0.00004 -0.00021 0.00051 0.00030 1.87437 A20 1.90994 0.00002 -0.00114 0.00092 -0.00022 1.90971 A21 1.98243 -0.00052 0.00224 -0.00277 -0.00053 1.98190 A22 2.00748 0.00014 -0.00249 0.00351 0.00102 2.00851 A23 1.99985 0.00023 0.00036 -0.00117 -0.00081 1.99904 A24 2.11839 0.00040 -0.00109 0.00143 0.00034 2.11873 A25 2.10335 0.00017 -0.00042 0.00067 0.00025 2.10360 A26 2.03930 -0.00037 0.00004 -0.00163 -0.00159 2.03771 A27 2.14603 0.00052 0.00064 0.00260 0.00324 2.14926 A28 1.94193 -0.00004 -0.00000 0.00075 0.00074 1.94267 A29 2.07608 -0.00006 -0.00072 0.00040 -0.00032 2.07576 A30 2.10737 0.00004 0.00068 -0.00240 -0.00172 2.10566 A31 2.10168 -0.00010 -0.00030 -0.00041 -0.00071 2.10097 A32 2.08328 0.00012 -0.00019 0.00089 0.00070 2.08398 A33 2.09815 -0.00002 0.00050 -0.00050 0.00000 2.09815 A34 2.11164 -0.00006 -0.00076 -0.00049 -0.00125 2.11039 A35 2.07501 -0.00006 -0.00007 -0.00053 -0.00060 2.07441 A36 2.07998 0.00011 0.00108 0.00036 0.00144 2.08141 A37 2.00365 0.00043 0.00101 0.00206 0.00306 2.00671 A38 2.07082 -0.00018 0.00013 -0.00126 -0.00114 2.06968 A39 2.18701 -0.00025 -0.00000 -0.00182 -0.00185 2.18516 A40 2.17237 -0.00055 -0.00339 -0.00104 -0.00442 2.16795 A41 2.06436 0.00048 -0.00017 0.00067 0.00049 2.06484 A42 2.13687 -0.00070 -0.00167 -0.00127 -0.00295 2.13392 A43 2.07071 0.00024 0.00239 0.00090 0.00327 2.07398 A44 2.18235 -0.00039 0.00012 0.00029 0.00041 2.18276 A45 2.03210 0.00035 -0.00138 0.00181 0.00043 2.03253 A46 2.13399 -0.00024 -0.00221 0.00087 -0.00134 2.13265 A47 1.93962 0.00009 -0.00002 -0.00152 -0.00154 1.93809 A48 1.94720 0.00001 0.00169 -0.00134 0.00034 1.94754 A49 1.99191 0.00027 -0.00077 0.00180 0.00103 1.99294 A50 2.19258 0.00005 0.00002 0.00005 0.00007 2.19265 A51 2.09862 -0.00031 0.00074 -0.00181 -0.00107 2.09754 A52 1.93128 0.00022 -0.00099 0.00186 0.00087 1.93215 A53 2.10120 -0.00010 -0.00053 -0.00055 -0.00108 2.10012 A54 2.25070 -0.00012 0.00152 -0.00131 0.00020 2.25090 A55 1.99738 -0.00017 0.00083 -0.00129 -0.00046 1.99692 A56 2.07894 -0.00013 0.00055 -0.00080 -0.00024 2.07870 A57 2.20684 0.00030 -0.00138 0.00209 0.00071 2.20754 A58 2.11550 0.00026 -0.00125 0.00182 0.00057 2.11608 A59 2.08790 -0.00012 0.00053 -0.00074 -0.00021 2.08769 A60 2.07978 -0.00014 0.00072 -0.00108 -0.00036 2.07942 A61 2.10623 0.00010 -0.00049 0.00070 0.00021 2.10645 A62 2.10127 -0.00014 0.00101 -0.00127 -0.00026 2.10102 A63 2.07565 0.00004 -0.00052 0.00056 0.00004 2.07569 A64 2.08653 0.00017 -0.00095 0.00120 0.00025 2.08678 A65 2.10202 0.00007 -0.00084 0.00103 0.00019 2.10220 A66 2.09463 -0.00024 0.00180 -0.00224 -0.00044 2.09419 A67 2.10119 -0.00038 0.00204 -0.00260 -0.00057 2.10063 A68 2.09034 0.00021 -0.00077 0.00119 0.00042 2.09076 A69 2.09165 0.00017 -0.00127 0.00141 0.00015 2.09179 A70 2.08656 0.00024 -0.00154 0.00184 0.00030 2.08687 A71 2.09414 -0.00024 0.00193 -0.00227 -0.00034 2.09380 A72 2.10248 0.00001 -0.00039 0.00043 0.00004 2.10252 A73 2.10605 0.00001 0.00022 -0.00006 0.00016 2.10621 A74 2.07887 -0.00017 0.00148 -0.00180 -0.00032 2.07856 A75 2.09827 0.00016 -0.00171 0.00186 0.00015 2.09842 A76 3.14420 -0.00023 0.00099 -0.00841 -0.00741 3.13679 A77 3.14158 0.00000 -0.00003 0.00019 0.00017 3.14175 D1 0.01223 -0.00012 0.00028 -0.00463 -0.00436 0.00787 D2 3.14039 -0.00007 -0.00044 -0.00210 -0.00253 3.13786 D3 -0.01362 0.00012 -0.00018 0.00452 0.00434 -0.00928 D4 3.12639 0.00003 0.00047 0.00078 0.00126 3.12764 D5 -0.87673 -0.00017 -0.00278 -0.00453 -0.00730 -0.88403 D6 1.67440 -0.00000 -0.00514 -0.00080 -0.00594 1.66845 D7 2.89328 -0.00008 -0.00559 -0.00030 -0.00590 2.88739 D8 -0.00729 -0.00000 0.00023 -0.00072 -0.00048 -0.00777 D9 3.13392 0.00002 -0.00006 0.00047 0.00041 3.13433 D10 0.00695 -0.00005 -0.00021 -0.00073 -0.00093 0.00602 D11 -3.13415 0.00010 -0.00434 0.00571 0.00136 -3.13278 D12 0.00012 -0.00009 0.00002 -0.00216 -0.00214 -0.00201 D13 3.13363 -0.00005 -0.00032 -0.00129 -0.00161 3.13202 D14 0.00454 0.00006 -0.00016 0.00180 0.00164 0.00618 D15 -3.13667 0.00003 0.00012 0.00064 0.00076 -3.13591 D16 -0.00472 0.00009 0.00013 0.00189 0.00201 -0.00271 D17 3.13640 -0.00005 0.00406 -0.00422 -0.00017 3.13623 D18 -3.13714 0.00006 0.00049 0.00090 0.00140 -3.13575 D19 0.00398 -0.00009 0.00443 -0.00521 -0.00079 0.00320 D20 -0.84938 0.00009 0.00721 0.00217 0.00939 -0.83999 D21 -3.00179 0.00002 0.00646 0.00279 0.00925 -2.99254 D22 1.20583 0.00004 0.00710 0.00287 0.00997 1.21580 D23 2.28222 0.00013 0.00681 0.00323 0.01005 2.29227 D24 0.12981 0.00006 0.00606 0.00385 0.00991 0.13972 D25 -1.94575 0.00008 0.00670 0.00393 0.01063 -1.93512 D26 -0.00716 0.00008 -0.00028 0.00334 0.00306 -0.00409 D27 -3.13611 0.00004 0.00040 0.00094 0.00134 -3.13478 D28 -0.00380 0.00001 0.00014 0.00028 0.00042 -0.00338 D29 -3.13774 -0.00001 0.00017 -0.00050 -0.00033 -3.13806 D30 1.19265 -0.00010 0.00083 0.00270 0.00353 1.19618 D31 -1.31676 -0.00016 0.00378 -0.00193 0.00184 -1.31492 D32 -2.61834 -0.00019 0.00422 -0.00264 0.00159 -2.61675 D33 -2.98190 0.00005 0.00130 0.00250 0.00380 -2.97810 D34 0.79188 -0.00001 0.00425 -0.00214 0.00212 0.79400 D35 -0.50970 -0.00005 0.00470 -0.00284 0.00186 -0.50784 D36 -0.88066 0.00009 0.00023 0.00330 0.00353 -0.87714 D37 2.89311 0.00003 0.00318 -0.00134 0.00184 2.89496 D38 1.59153 -0.00000 0.00363 -0.00204 0.00159 1.59312 D39 -0.04023 0.00006 0.00275 -0.00416 -0.00142 -0.04165 D40 -2.55957 -0.00010 0.00155 -0.00739 -0.00585 -2.56542 D41 2.46082 -0.00010 0.00133 -0.00156 -0.00023 2.46059 D42 -0.05852 -0.00026 0.00013 -0.00480 -0.00467 -0.06319 D43 0.07643 -0.00004 0.00065 -0.00326 -0.00261 0.07382 D44 2.66304 -0.00007 0.00202 -0.00204 -0.00001 2.66302 D45 -2.38956 0.00032 -0.00345 0.00269 -0.00076 -2.39032 D46 0.19705 0.00028 -0.00208 0.00391 0.00184 0.19888 D47 -2.89622 -0.00019 -0.00035 0.00064 0.00030 -2.89592 D48 0.25828 -0.00016 -0.00129 0.00210 0.00081 0.25909 D49 -0.30710 0.00017 0.00094 0.00428 0.00522 -0.30188 D50 2.84740 0.00020 0.00000 0.00574 0.00573 2.85313 D51 2.26498 0.00009 0.00112 0.00145 0.00257 2.26755 D52 -0.86371 0.00012 0.00018 0.00291 0.00308 -0.86063 D53 0.10791 -0.00009 -0.00202 -0.00276 -0.00478 0.10313 D54 3.09288 -0.00004 0.00143 -0.00084 0.00061 3.09349 D55 -2.44164 -0.00012 -0.00316 -0.00504 -0.00821 -2.44985 D56 0.54332 -0.00007 0.00029 -0.00312 -0.00282 0.54050 D57 1.28111 -0.00001 -0.00282 -0.00322 -0.00605 1.27506 D58 -2.01711 0.00004 0.00064 -0.00130 -0.00066 -2.01777 D59 -0.18955 -0.00020 -0.00120 -0.00269 -0.00389 -0.19344 D60 -2.55000 -0.00006 -0.00138 0.00048 -0.00091 -2.55090 D61 2.32756 -0.00031 -0.00129 -0.00464 -0.00593 2.32163 D62 -0.03289 -0.00017 -0.00147 -0.00147 -0.00295 -0.03584 D63 3.13545 0.00006 -0.00148 0.00294 0.00145 3.13689 D64 -0.20283 -0.00000 -0.00005 -0.00100 -0.00106 -0.20389 D65 -0.01916 0.00003 -0.00054 0.00148 0.00093 -0.01822 D66 2.92575 -0.00003 0.00089 -0.00246 -0.00157 2.92418 D67 -2.81846 -0.00007 -0.00010 -0.00661 -0.00672 -2.82519 D68 0.53354 -0.00004 -0.00528 -0.00153 -0.00682 0.52672 D69 0.51565 -0.00001 -0.00142 -0.00276 -0.00419 0.51147 D70 -2.41553 0.00002 -0.00660 0.00233 -0.00429 -2.41981 D71 -0.28110 0.00013 0.00258 0.00406 0.00662 -0.27448 D72 2.63396 0.00011 0.00819 -0.00129 0.00688 2.64084 D73 2.71937 0.00010 0.00188 0.00120 0.00308 2.72245 D74 -0.25873 -0.00007 -0.00190 -0.00100 -0.00289 -0.26163 D75 -0.14553 0.00001 0.00306 0.00182 0.00489 -0.14064 D76 2.98187 0.00007 0.00230 0.00453 0.00684 2.98871 D77 1.17069 0.00006 0.00305 0.00306 0.00611 1.17680 D78 -1.98509 0.00011 0.00229 0.00577 0.00805 -1.97704 D79 -2.75499 -0.00005 0.00256 -0.00018 0.00238 -2.75261 D80 0.37241 0.00000 0.00180 0.00253 0.00433 0.37674 D81 0.01293 -0.00009 0.00007 -0.00375 -0.00368 0.00925 D82 -3.13698 -0.00008 0.00004 -0.00291 -0.00288 -3.13986 D83 -3.12691 0.00000 -0.00065 0.00040 -0.00025 -3.12716 D84 0.00637 0.00002 -0.00068 0.00123 0.00055 0.00692 D85 -3.01529 0.00001 -0.00018 0.00064 0.00047 -3.01482 D86 0.12703 0.00001 -0.00019 0.00044 0.00025 0.12728 D87 0.13497 -0.00001 -0.00015 -0.00023 -0.00037 0.13459 D88 -3.00590 -0.00001 -0.00016 -0.00043 -0.00059 -3.00648 D89 -3.13349 -0.00001 0.00025 -0.00040 -0.00014 -3.13363 D90 0.01693 0.00000 -0.00021 0.00033 0.00012 0.01704 D91 0.00738 -0.00000 0.00026 -0.00020 0.00007 0.00745 D92 -3.12539 0.00001 -0.00020 0.00052 0.00033 -3.12506 D93 3.13511 0.00000 -0.00014 0.00029 0.00015 3.13525 D94 -0.00507 0.00000 -0.00001 0.00017 0.00016 -0.00490 D95 -0.00578 0.00000 -0.00015 0.00009 -0.00006 -0.00583 D96 3.13724 -0.00000 -0.00002 -0.00003 -0.00004 3.13720 D97 -0.00383 -0.00000 -0.00012 0.00004 -0.00009 -0.00392 D98 -3.14112 0.00001 -0.00037 0.00049 0.00013 -3.14099 D99 3.12906 -0.00001 0.00034 -0.00068 -0.00034 3.12872 D100 -0.00822 -0.00000 0.00010 -0.00023 -0.00013 -0.00835 D101 -0.00139 0.00000 -0.00013 0.00023 0.00010 -0.00129 D102 -3.14024 0.00000 -0.00002 0.00000 -0.00001 -3.14025 D103 3.13591 -0.00000 0.00010 -0.00021 -0.00011 3.13580 D104 -0.00294 -0.00001 0.00022 -0.00044 -0.00022 -0.00316 D105 0.00297 -0.00000 0.00025 -0.00034 -0.00009 0.00288 D106 -3.13999 -0.00000 0.00018 -0.00017 0.00001 -3.13998 D107 -3.14137 -0.00000 0.00013 -0.00011 0.00002 -3.14135 D108 -0.00115 0.00000 0.00006 0.00006 0.00012 -0.00102 D109 0.00066 0.00000 -0.00010 0.00017 0.00007 0.00073 D110 3.14081 0.00000 -0.00023 0.00029 0.00006 3.14087 D111 -3.13956 -0.00000 -0.00003 0.00000 -0.00003 -3.13959 D112 0.00060 0.00000 -0.00017 0.00012 -0.00005 0.00055 Item Value Threshold Converged? Maximum Force 0.000963 0.000002 NO RMS Force 0.000202 0.000001 NO Maximum Displacement 0.040762 0.000006 NO RMS Displacement 0.008900 0.000004 NO Predicted change in Energy=-2.438492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.587619 5.330645 7.267670 2 9 0 -1.132297 7.952804 3.838747 3 9 0 3.865524 9.620803 3.826670 4 8 0 3.100489 5.634460 4.901923 5 1 0 3.266674 5.383491 3.972511 6 7 0 5.307878 7.410956 0.960710 7 7 0 4.400214 6.015359 2.477620 8 7 0 4.969924 7.072930 3.093611 9 7 0 2.039847 7.552324 8.472532 10 7 0 -0.343709 9.376893 15.474782 11 6 0 4.624583 6.265120 1.200105 12 6 0 5.502816 7.893246 2.176520 13 6 0 4.928872 7.184870 4.544063 14 6 0 3.522579 6.939133 5.054925 15 6 0 2.407164 8.014909 4.908524 16 6 0 1.047078 7.525528 4.571093 17 6 0 0.099364 8.384258 4.151828 18 6 0 0.332204 9.816158 4.274313 19 6 0 1.621231 10.188954 4.208383 20 6 0 2.649186 9.355125 4.345037 21 6 0 3.048718 7.594544 6.284320 22 6 0 2.265064 6.935526 7.349684 23 6 0 0.963393 5.545413 8.849529 24 6 0 1.302498 6.776680 9.340309 25 6 0 0.948737 7.320704 10.665143 26 6 0 0.333017 6.521849 11.638148 27 6 0 -0.002899 7.047275 12.875752 28 6 0 0.280934 8.389229 13.156603 29 6 0 0.900886 9.196613 12.196941 30 6 0 1.230768 8.660318 10.961080 31 6 0 -0.064001 8.939064 14.439794 32 1 0 4.283362 5.597370 0.422603 33 1 0 6.009182 8.810718 2.438659 34 1 0 0.819585 6.472114 4.677143 35 1 0 -0.488214 10.450742 4.603207 36 1 0 3.674138 8.387785 6.681248 37 1 0 0.385827 4.762723 9.318808 38 1 0 0.119452 5.478120 11.435942 39 1 0 -0.478523 6.425674 13.625638 40 1 0 1.119082 10.234449 12.421692 41 1 0 1.710494 9.276029 10.209780 42 1 0 5.302690 8.168340 4.818060 43 1 0 5.573569 6.416755 4.979347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.102075 0.000000 3 F 5.952713 5.268831 0.000000 4 O 2.824507 4.941815 4.199093 0.000000 5 H 3.698661 5.096097 4.281904 0.976938 0.000000 6 N 7.612211 7.074782 3.895836 4.854035 4.165101 7 N 5.596794 6.017893 3.886523 2.776979 1.979613 8 N 5.647859 6.210194 2.872061 2.972201 2.554942 9 N 2.567500 5.629817 5.403308 4.189560 5.143844 10 N 9.351943 11.749350 12.387722 11.732590 12.699779 11 C 6.849215 6.553806 4.328467 4.052660 3.210517 12 C 6.914876 6.840414 2.896235 4.277980 3.811139 13 C 4.692564 6.150200 2.753022 2.423803 2.516851 14 C 3.350753 4.916756 2.969440 1.379761 1.912362 15 C 3.666401 3.698116 2.424071 2.479371 2.922197 16 C 3.518697 2.338497 3.589984 2.811065 3.142170 17 C 4.609548 1.342073 3.977278 4.138936 4.366762 18 C 5.536793 2.409682 3.566918 5.054097 5.324541 19 C 5.741387 3.566358 2.346349 4.838659 5.084840 20 C 5.085779 4.064781 1.348617 3.789083 4.036576 21 C 2.868279 4.856960 3.288304 2.399090 3.206357 22 C 1.743932 4.990350 4.709970 2.895210 3.849328 23 C 1.714077 5.940992 7.089449 4.489845 5.395983 24 C 2.543254 6.130145 6.712552 4.923080 5.883215 25 C 3.988900 7.164491 7.782212 6.378728 7.342816 26 C 4.700433 8.063835 9.115992 7.336423 8.286386 27 C 6.076771 9.152212 10.172199 8.672314 9.629434 28 C 6.763276 9.434518 10.070438 9.147590 10.114181 29 C 6.301986 8.691392 8.889907 8.410974 9.368997 30 C 4.985513 7.537392 7.665786 7.026028 7.982644 31 C 8.196822 10.700288 11.337739 10.578535 11.545540 32 H 7.361597 6.822570 5.286802 4.633019 3.698816 33 H 7.414882 7.327822 2.679194 4.961529 4.649724 34 H 2.933200 2.589438 4.462656 2.440229 2.769450 35 H 6.133827 2.690527 4.499649 6.013701 6.338296 36 H 3.747473 5.600967 3.115377 3.328043 4.065595 37 H 2.444178 6.520152 8.116207 5.257204 6.104714 38 H 4.421736 8.087540 9.439062 7.183622 8.100417 39 H 6.774347 9.926871 11.184783 9.462481 10.406513 40 H 7.129569 9.161962 9.043999 9.035088 9.976603 41 H 4.923125 7.100877 6.745897 6.585322 7.515123 42 H 5.277769 6.512646 2.271112 3.358165 3.551858 43 H 4.722696 6.973453 3.809462 2.595015 2.720867 6 7 8 9 10 6 N 0.000000 7 N 2.252234 0.000000 8 N 2.185804 1.349990 0.000000 9 N 8.193136 6.623637 6.143937 0.000000 10 N 15.699160 14.238362 13.668810 7.618524 0.000000 11 C 1.355412 1.320896 2.087387 7.824701 15.431574 12 C 1.322421 2.198375 1.340876 7.193619 14.602290 13 C 3.610426 2.432576 1.455345 4.890230 12.332303 14 C 4.491380 2.875083 2.441201 3.775518 11.378238 15 C 4.936004 3.725553 3.278563 3.612624 11.003096 16 C 5.585912 4.231639 4.216222 4.025858 11.146851 17 C 6.185400 5.187675 5.153811 4.808958 11.375014 18 C 6.443779 5.850033 5.516141 5.066165 11.229440 19 C 5.644114 5.304450 4.708086 5.030906 11.465260 20 C 4.722511 4.208015 3.487163 4.545063 11.525152 21 C 5.786046 4.337204 3.760816 2.409953 9.957406 22 C 7.092512 5.398387 5.044730 1.300750 8.875990 23 C 9.197188 7.254917 7.177478 2.308370 7.764196 24 C 9.309299 7.567824 7.249760 1.377804 6.863153 25 C 10.638904 8.980655 8.576680 2.460023 5.388039 26 C 11.813020 10.035632 9.737234 3.741160 4.830010 27 C 13.050090 11.339022 10.973601 4.880188 3.506883 28 C 13.227509 11.689501 11.179584 5.072939 2.596077 29 C 12.200944 10.808834 10.194985 4.227546 3.510807 30 C 10.871575 9.434527 8.854274 2.841678 4.833835 31 C 14.590335 13.098507 12.552240 6.477456 1.158073 32 H 2.151345 2.100348 3.127767 8.582340 16.194526 33 H 2.153020 3.225574 2.128127 7.331220 14.512763 34 H 5.902379 4.226989 4.482619 4.130481 11.241887 35 H 7.490178 6.934513 6.593919 5.455602 10.925437 36 H 6.028918 4.881197 4.034730 2.564684 9.718420 37 H 10.054726 8.030334 8.068710 3.351692 7.727794 38 H 11.848463 9.943092 9.780848 4.095368 5.632689 39 H 13.958997 12.175744 11.875526 5.845171 3.485284 40 H 12.524864 11.289425 10.575315 4.861838 3.492351 41 H 10.097770 8.812087 8.131261 2.469345 5.652448 42 H 3.931006 3.305670 2.069875 4.937690 12.120567 43 H 4.148309 2.792225 2.085894 5.096965 12.406884 11 12 13 14 15 11 C 0.000000 12 C 2.091763 0.000000 13 C 3.481464 2.537020 0.000000 14 C 4.065506 3.621724 1.516253 0.000000 15 C 4.661661 4.130583 2.679702 1.556560 0.000000 16 C 5.074518 5.071766 3.896807 2.589607 1.484314 17 C 5.803536 5.774101 4.991646 3.823922 2.456614 18 C 6.362794 5.901996 5.303376 4.366363 2.819961 19 C 5.785010 4.946257 4.480814 3.859158 2.415442 20 C 4.831245 3.870758 3.153821 2.665291 1.473863 21 C 5.486343 4.794356 2.594476 1.471571 1.575154 22 C 6.620732 6.177531 3.876796 2.616730 2.672923 23 C 8.510933 8.405221 6.078641 4.784445 4.869744 24 C 8.806865 8.379097 6.026705 4.829045 4.732252 25 C 10.208480 9.650087 7.302571 6.184239 5.978929 26 C 11.288764 10.868761 8.478651 7.327092 7.198552 27 C 12.583565 12.062427 9.682889 8.579396 8.379824 28 C 12.897170 12.168660 9.860510 8.845804 8.525947 29 C 11.974555 11.103395 8.879094 7.935861 7.535670 30 C 10.608091 9.798332 7.551889 6.564873 6.199508 31 C 14.297628 13.508186 11.221919 10.243977 9.889682 32 H 1.080200 3.135975 4.463550 4.882368 5.430295 33 H 3.151380 1.080222 2.871093 4.065817 4.439378 34 H 5.158552 5.495943 4.172766 2.768936 2.225795 35 H 7.432444 6.951406 6.325680 5.349945 3.796013 36 H 5.954156 4.886840 2.754799 2.183229 2.210612 37 H 9.281034 9.327167 7.021698 5.723345 5.840644 38 H 11.211063 10.979542 8.575634 7.377887 7.367232 39 H 13.433590 13.000480 10.596759 9.472570 9.318848 40 H 12.408390 11.386919 9.266686 8.420521 7.939345 41 H 9.936385 8.990388 6.843336 5.942834 5.493550 42 H 4.143872 2.663356 1.087210 2.176200 2.900999 43 H 3.899518 3.168733 1.093210 2.117817 3.547567 16 17 18 19 20 16 C 0.000000 17 C 1.345868 0.000000 18 C 2.417872 1.455869 0.000000 19 C 2.748644 2.361399 1.343471 0.000000 20 C 2.442392 2.735235 2.363464 1.330653 0.000000 21 C 2.635617 3.724226 4.044149 3.616379 2.649545 22 C 3.090657 4.124969 4.635935 4.568051 3.876843 23 C 4.715175 5.556437 6.290490 6.598141 6.135654 24 C 4.834401 5.563468 5.987004 6.171050 5.780544 25 C 6.098284 6.654011 6.888404 7.097102 6.853768 26 C 7.173599 7.718041 8.067127 8.385020 8.159753 27 C 8.384423 8.826372 9.042332 9.361155 9.226745 28 C 8.662791 9.006607 8.996324 9.225294 9.175253 29 C 7.808166 8.125651 7.967137 8.082121 8.045749 30 C 6.492567 6.908126 6.845162 6.934559 6.801962 31 C 10.031143 10.304210 10.210939 10.444328 10.461291 32 H 5.603686 6.259369 6.945897 6.519335 5.672455 33 H 5.551708 6.167882 6.050505 4.928039 3.901311 34 H 1.082905 2.109732 3.403299 3.831093 3.430670 35 H 3.303790 2.195301 1.088096 2.161984 3.333213 36 H 3.478173 4.379154 4.359140 3.684249 2.728397 37 H 5.532734 6.316270 7.140519 7.555571 7.138022 38 H 7.223470 7.842471 8.375725 8.756991 8.468273 39 H 9.247806 9.691392 9.979976 10.356443 10.222221 40 H 8.305139 8.535437 8.195970 8.228770 8.267211 41 H 5.941310 6.331650 6.117287 6.071093 5.939917 42 H 4.310967 5.250247 5.264665 4.243552 2.945045 43 H 4.678159 5.875609 6.286885 5.517685 4.193851 21 22 23 24 25 21 C 0.000000 22 C 1.477640 0.000000 23 C 3.889450 2.424107 0.000000 24 C 3.613482 2.216834 1.368165 0.000000 25 C 4.865853 3.587945 2.539356 1.475227 0.000000 26 C 6.098294 4.721744 3.021125 2.506970 1.401434 27 C 7.284151 5.974411 4.404519 3.778445 2.422224 28 C 7.451203 6.306373 5.206144 4.267085 2.791967 29 C 6.491448 5.519910 4.953821 3.765331 2.422340 30 C 5.129610 4.133626 3.772635 2.485988 1.400603 31 C 8.832242 7.727119 6.619929 5.705083 4.229978 32 H 6.314489 7.338163 9.057482 9.476381 10.908677 33 H 5.003252 6.453908 8.787574 8.597846 9.772578 34 H 2.968485 3.073538 4.276478 4.697987 6.049209 35 H 4.847050 5.242177 6.648358 6.256638 6.972018 36 H 1.085326 2.131045 4.486498 3.910364 4.943470 37 H 4.931361 3.482823 1.080004 2.212865 2.944953 38 H 6.292778 4.839957 2.721451 2.734508 2.162628 39 H 8.228161 6.868393 5.066083 4.653954 3.406270 40 H 6.954130 6.158039 5.896749 4.635162 3.406522 41 H 4.475207 3.737065 4.040537 2.677534 2.147307 42 H 2.749463 4.141994 6.477807 6.195884 7.339194 43 H 3.076526 4.102904 6.082045 6.114702 7.384746 26 27 28 29 30 26 C 0.000000 27 C 1.385848 0.000000 28 C 2.407390 1.400100 0.000000 29 C 2.790894 2.428429 1.398986 0.000000 30 C 2.416077 2.791024 2.407487 1.387006 0.000000 31 C 3.721528 2.455367 1.438011 2.455143 3.722308 32 H 11.926791 13.249724 13.637033 12.768349 11.391202 33 H 11.049360 12.173240 12.159967 11.021237 9.771772 34 H 6.978167 8.259812 8.710151 7.998554 6.666722 35 H 8.099446 8.958467 8.831875 7.820948 6.825179 36 H 6.262242 7.327309 7.310545 6.226396 4.935717 37 H 2.911469 4.245249 5.281214 5.311150 4.313030 38 H 1.084375 2.133137 3.385456 3.875172 3.403954 39 H 2.148944 1.083943 2.156923 3.409113 3.874942 40 H 3.874950 3.409265 2.155788 1.084078 2.150290 41 H 3.394582 3.874335 3.393202 2.147226 1.083369 42 H 8.597801 9.712490 9.736433 8.653387 7.386426 43 H 8.474318 9.687506 9.938318 9.036329 7.724936 31 32 33 34 35 31 C 0.000000 32 H 15.051516 0.000000 33 H 13.450920 4.167559 0.000000 34 H 10.108211 5.555541 6.116518 0.000000 35 H 9.961103 7.987528 7.042094 4.188709 0.000000 36 H 8.629753 6.879550 4.861158 3.979285 5.089127 37 H 6.623342 9.748327 9.764468 4.965402 7.440054 38 H 4.586384 11.774803 11.258162 6.867283 8.472455 39 H 2.674286 14.059934 13.150180 9.042278 9.879550 40 H 2.674031 13.247389 11.207187 8.615272 7.984917 41 H 4.599499 10.767591 8.893006 6.266238 6.135791 42 H 11.044145 5.193165 2.563851 4.795339 6.228169 43 H 11.297977 4.806240 3.517941 4.763902 7.291073 36 37 38 39 40 36 H 0.000000 37 H 5.559747 0.000000 38 H 6.611283 2.250556 0.000000 39 H 8.325805 4.696944 2.459716 0.000000 40 H 6.549136 6.332877 4.959196 4.302161 0.000000 41 H 4.134661 4.787327 4.296394 4.958266 2.482114 42 H 2.484312 7.485352 8.826074 10.678611 8.921132 43 H 3.223238 6.962716 8.503884 10.553968 9.476589 41 42 43 41 H 0.000000 42 H 6.572784 0.000000 43 H 7.103255 1.779730 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): 0.3258983 0.0636819 0.0617603 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 2864.6405064616 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.007729 -0.001914 0.001472 Rot= 1.000000 0.000019 0.000049 -0.000224 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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2302 1638. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2507 1441. Error on total polarization charges = 0.00930 SCF Done: E(RM062X) = -1754.22192847 A.U. after 11 cycles NFock= 11 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 0.000218755 0.000031257 0.000084265 2 9 0.000405159 0.000190605 0.000075879 3 9 0.000499664 -0.000076604 -0.000136286 4 8 0.000126047 0.000218469 0.000297395 5 1 -0.000000458 -0.000154303 -0.000732506 6 7 -0.000250799 -0.000246250 0.000989141 7 7 -0.000271843 0.000000198 -0.000131366 8 7 -0.000060915 0.000267110 0.000748633 9 7 0.000018543 -0.000265973 -0.000238967 10 7 0.000137944 0.000058889 -0.000318935 11 6 0.000057850 -0.000156376 -0.000450523 12 6 0.000276337 0.000209068 -0.000530072 13 6 0.000103537 -0.000121896 -0.000286815 14 6 -0.000160690 0.000059003 0.000184632 15 6 -0.000193444 0.000217195 -0.000297810 16 6 0.000357341 -0.000211771 0.000056167 17 6 -0.000682783 0.000106496 -0.000122654 18 6 0.000340442 -0.000646836 0.000060488 19 6 0.000065007 0.000503729 -0.000093047 20 6 -0.000512651 -0.000273233 0.000194414 21 6 0.000151155 -0.000050876 0.000073211 22 6 -0.000106631 0.000155648 0.000145894 23 6 -0.000078983 0.000111176 -0.000087998 24 6 -0.000013256 -0.000013422 0.000119380 25 6 0.000003862 -0.000168345 0.000006993 26 6 0.000020831 0.000295019 0.000129537 27 6 0.000138269 -0.000011227 -0.000345490 28 6 0.000048556 0.000363745 0.000145841 29 6 -0.000029192 -0.000449495 -0.000262096 30 6 -0.000006345 0.000150998 0.000098940 31 6 -0.000250598 -0.000245953 0.000478749 32 1 -0.000016763 -0.000056493 -0.000089508 33 1 -0.000044478 0.000163704 -0.000024649 34 1 -0.000083881 -0.000031068 0.000072135 35 1 -0.000107901 0.000060602 -0.000023939 36 1 -0.000005154 0.000083262 0.000076878 37 1 -0.000073958 -0.000000440 0.000102493 38 1 -0.000005560 -0.000114477 -0.000074675 39 1 -0.000033190 0.000019652 0.000109562 40 1 -0.000013228 0.000073132 0.000081280 41 1 0.000028848 -0.000048320 -0.000098688 42 1 -0.000058330 0.000119516 -0.000009714 43 1 0.000062884 -0.000115119 0.000023833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000989141 RMS 0.000242057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000735961 RMS 0.000156068 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= -1.91D-05 DEPred=-2.44D-05 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 4.30D-02 DXNew= 5.0454D-01 1.2893D-01 Trust test= 7.82D-01 RLast= 4.30D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00425 0.01004 0.01043 0.01103 0.01175 Eigenvalues --- 0.01436 0.01536 0.01563 0.01574 0.01640 Eigenvalues --- 0.01769 0.01787 0.01837 0.01878 0.01962 Eigenvalues --- 0.02048 0.02091 0.02100 0.02105 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02206 0.02212 Eigenvalues --- 0.02213 0.02312 0.02366 0.02381 0.02480 Eigenvalues --- 0.02502 0.02556 0.02584 0.02602 0.02704 Eigenvalues --- 0.02957 0.03415 0.04613 0.05226 0.05747 Eigenvalues --- 0.06662 0.09202 0.09293 0.11359 0.12676 Eigenvalues --- 0.13172 0.15708 0.15981 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16009 0.16078 Eigenvalues --- 0.16115 0.17797 0.18065 0.20427 0.20797 Eigenvalues --- 0.22009 0.22635 0.23005 0.23180 0.23406 Eigenvalues --- 0.23721 0.24135 0.24261 0.24494 0.24629 Eigenvalues --- 0.24900 0.24992 0.24999 0.25000 0.25087 Eigenvalues --- 0.29108 0.29850 0.30383 0.30782 0.31410 Eigenvalues --- 0.33076 0.33393 0.34030 0.34329 0.34915 Eigenvalues --- 0.34995 0.35049 0.35147 0.35236 0.35267 Eigenvalues --- 0.35380 0.35436 0.35503 0.35530 0.35634 Eigenvalues --- 0.35914 0.35936 0.36056 0.39730 0.41454 Eigenvalues --- 0.41864 0.42461 0.42954 0.45750 0.45922 Eigenvalues --- 0.46692 0.47822 0.48008 0.48419 0.48786 Eigenvalues --- 0.49701 0.51393 0.51769 0.53368 0.54663 Eigenvalues --- 0.55002 0.56434 0.58293 0.58761 0.61289 Eigenvalues --- 0.62057 0.65215 1.29690 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-3.43226533D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07648 0.62866 -0.33129 -0.32869 -0.04516 Iteration 1 RMS(Cart)= 0.00827669 RMS(Int)= 0.00001841 Iteration 2 RMS(Cart)= 0.00003216 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29555 -0.00005 -0.00029 -0.00009 -0.00038 3.29518 R2 3.23914 0.00009 -0.00027 0.00039 0.00012 3.23926 R3 2.53615 -0.00045 0.00129 -0.00113 0.00016 2.53631 R4 2.54852 0.00049 -0.00089 0.00099 0.00010 2.54862 R5 1.84615 0.00074 -0.00122 0.00184 0.00062 1.84676 R6 2.60737 -0.00005 -0.00068 0.00012 -0.00056 2.60681 R7 2.56136 -0.00018 0.00031 -0.00059 -0.00028 2.56108 R8 2.49901 -0.00037 0.00078 -0.00086 -0.00009 2.49893 R9 2.55111 0.00043 -0.00119 0.00109 -0.00011 2.55101 R10 2.49613 -0.00001 0.00014 0.00000 0.00015 2.49628 R11 2.53389 0.00017 -0.00065 0.00058 -0.00007 2.53382 R12 2.75020 -0.00053 0.00078 -0.00123 -0.00045 2.74975 R13 2.45806 -0.00027 0.00050 -0.00055 -0.00005 2.45801 R14 2.60367 -0.00002 -0.00026 -0.00016 -0.00042 2.60325 R15 2.18844 -0.00030 0.00015 -0.00027 -0.00012 2.18832 R16 2.04128 0.00011 -0.00022 0.00034 0.00012 2.04140 R17 2.04132 0.00011 -0.00013 0.00029 0.00016 2.04148 R18 2.86530 -0.00026 -0.00045 -0.00011 -0.00056 2.86474 R19 2.05453 0.00008 0.00002 0.00003 0.00005 2.05458 R20 2.06587 0.00013 -0.00016 0.00048 0.00032 2.06619 R21 2.94147 -0.00034 0.00168 -0.00046 0.00121 2.94269 R22 2.78087 0.00015 -0.00072 0.00037 -0.00036 2.78050 R23 2.80495 -0.00014 -0.00098 0.00019 -0.00079 2.80415 R24 2.78520 -0.00020 -0.00221 0.00118 -0.00102 2.78418 R25 2.97661 0.00017 0.00143 0.00023 0.00168 2.97829 R26 2.54332 0.00013 -0.00005 0.00014 0.00009 2.54341 R27 2.04639 0.00006 -0.00017 0.00021 0.00004 2.04644 R28 2.75119 -0.00018 -0.00096 -0.00021 -0.00117 2.75003 R29 2.53879 0.00008 0.00157 -0.00065 0.00092 2.53971 R30 2.05620 0.00011 -0.00012 0.00028 0.00016 2.05637 R31 2.51457 0.00001 0.00168 -0.00069 0.00100 2.51557 R32 2.79233 0.00007 -0.00008 0.00005 -0.00003 2.79230 R33 2.05097 0.00009 -0.00017 0.00032 0.00015 2.05112 R34 2.58546 -0.00011 0.00018 -0.00019 -0.00001 2.58545 R35 2.04091 0.00008 -0.00017 0.00025 0.00008 2.04099 R36 2.78777 -0.00007 0.00022 -0.00026 -0.00004 2.78774 R37 2.64833 -0.00014 0.00021 -0.00042 -0.00021 2.64812 R38 2.64676 -0.00004 -0.00024 -0.00016 -0.00040 2.64635 R39 2.61887 -0.00011 0.00028 -0.00018 0.00011 2.61898 R40 2.04917 0.00012 -0.00025 0.00041 0.00016 2.04933 R41 2.64581 -0.00003 -0.00011 -0.00012 -0.00023 2.64558 R42 2.04836 0.00008 -0.00019 0.00026 0.00007 2.04843 R43 2.64370 -0.00002 -0.00006 -0.00008 -0.00015 2.64355 R44 2.71745 0.00010 0.00003 0.00033 0.00036 2.71781 R45 2.62106 -0.00006 0.00033 -0.00009 0.00024 2.62130 R46 2.04861 0.00009 -0.00023 0.00028 0.00005 2.04866 R47 2.04727 0.00005 -0.00006 0.00020 0.00014 2.04742 A1 1.55356 0.00004 -0.00018 -0.00005 -0.00024 1.55332 A2 1.87169 0.00002 -0.00054 0.00038 -0.00015 1.87153 A3 1.79286 0.00064 -0.00200 0.00233 0.00033 1.79319 A4 1.79415 0.00009 -0.00104 0.00104 -0.00001 1.79414 A5 1.91229 -0.00005 0.00066 -0.00052 0.00014 1.91243 A6 2.09799 -0.00019 0.00111 -0.00088 0.00022 2.09822 A7 2.27287 0.00024 -0.00178 0.00140 -0.00038 2.27250 A8 1.94916 0.00017 -0.00045 0.00055 0.00010 1.94926 A9 2.00017 -0.00037 0.00162 -0.00182 -0.00020 1.99997 A10 2.15881 0.00017 -0.00075 0.00070 -0.00005 2.15876 A11 2.12421 0.00020 -0.00087 0.00112 0.00025 2.12446 A12 1.92528 -0.00032 0.00077 -0.00102 -0.00026 1.92503 A13 2.21675 0.00011 -0.00033 0.00014 -0.00019 2.21656 A14 2.14114 0.00020 -0.00042 0.00087 0.00045 2.14159 A15 1.92782 -0.00067 0.00074 -0.00215 -0.00141 1.92641 A16 1.88709 0.00021 -0.00120 0.00118 -0.00002 1.88708 A17 1.90303 0.00020 0.00121 -0.00078 0.00043 1.90345 A18 1.96123 0.00014 -0.00085 0.00077 -0.00008 1.96115 A19 1.87437 0.00018 0.00057 0.00013 0.00070 1.87507 A20 1.90971 -0.00005 -0.00039 0.00082 0.00042 1.91014 A21 1.98190 -0.00007 0.00185 -0.00214 -0.00030 1.98159 A22 2.00851 0.00010 0.00061 -0.00105 -0.00044 2.00806 A23 1.99904 0.00021 -0.00048 0.00208 0.00160 2.00065 A24 2.11873 -0.00017 -0.00358 0.00223 -0.00135 2.11738 A25 2.10360 -0.00008 0.00038 0.00012 0.00049 2.10410 A26 2.03771 0.00003 0.00069 -0.00131 -0.00062 2.03709 A27 2.14926 -0.00026 -0.00154 0.00122 -0.00032 2.14894 A28 1.94267 0.00019 0.00061 0.00029 0.00090 1.94356 A29 2.07576 0.00001 0.00018 -0.00040 -0.00021 2.07555 A30 2.10566 -0.00015 0.00017 -0.00012 0.00005 2.10571 A31 2.10097 -0.00018 -0.00096 0.00010 -0.00087 2.10010 A32 2.08398 0.00014 0.00054 0.00018 0.00073 2.08471 A33 2.09815 0.00004 0.00042 -0.00030 0.00013 2.09829 A34 2.11039 0.00010 -0.00108 0.00066 -0.00041 2.10997 A35 2.07441 -0.00002 -0.00020 -0.00009 -0.00029 2.07412 A36 2.08141 -0.00007 0.00129 -0.00067 0.00062 2.08203 A37 2.00671 0.00035 0.00178 0.00064 0.00242 2.00913 A38 2.06968 -0.00018 -0.00045 -0.00040 -0.00085 2.06883 A39 2.18516 -0.00014 -0.00088 -0.00017 -0.00106 2.18410 A40 2.16795 -0.00043 -0.00380 0.00031 -0.00349 2.16446 A41 2.06484 -0.00032 -0.00145 0.00079 -0.00066 2.06418 A42 2.13392 0.00017 -0.00074 -0.00044 -0.00119 2.13272 A43 2.07398 0.00015 0.00257 -0.00044 0.00212 2.07610 A44 2.18276 0.00021 0.00026 0.00035 0.00061 2.18337 A45 2.03253 -0.00005 -0.00044 0.00082 0.00038 2.03291 A46 2.13265 0.00019 -0.00081 0.00013 -0.00068 2.13197 A47 1.93809 -0.00004 -0.00119 0.00017 -0.00102 1.93707 A48 1.94754 -0.00012 0.00095 -0.00087 0.00008 1.94762 A49 1.99294 -0.00009 0.00036 -0.00019 0.00017 1.99311 A50 2.19265 0.00017 -0.00008 0.00048 0.00041 2.19306 A51 2.09754 -0.00008 -0.00030 -0.00028 -0.00058 2.09696 A52 1.93215 -0.00007 0.00016 0.00002 0.00018 1.93233 A53 2.10012 0.00013 -0.00095 0.00074 -0.00021 2.09991 A54 2.25090 -0.00006 0.00080 -0.00076 0.00003 2.25094 A55 1.99692 -0.00005 0.00009 -0.00032 -0.00023 1.99669 A56 2.07870 -0.00003 0.00009 -0.00020 -0.00011 2.07860 A57 2.20754 0.00008 -0.00019 0.00052 0.00033 2.20787 A58 2.11608 0.00009 -0.00022 0.00054 0.00031 2.11639 A59 2.08769 -0.00006 0.00012 -0.00027 -0.00015 2.08754 A60 2.07942 -0.00003 0.00011 -0.00027 -0.00016 2.07926 A61 2.10645 0.00005 -0.00008 0.00022 0.00013 2.10658 A62 2.10102 -0.00008 0.00036 -0.00058 -0.00022 2.10079 A63 2.07569 0.00003 -0.00027 0.00036 0.00009 2.07578 A64 2.08678 0.00009 -0.00034 0.00054 0.00020 2.08698 A65 2.10220 0.00004 -0.00028 0.00046 0.00018 2.10238 A66 2.09419 -0.00014 0.00062 -0.00100 -0.00038 2.09382 A67 2.10063 -0.00021 0.00067 -0.00113 -0.00046 2.10017 A68 2.09076 -0.00002 -0.00023 0.00029 0.00006 2.09082 A69 2.09179 0.00023 -0.00044 0.00084 0.00040 2.09220 A70 2.08687 0.00016 -0.00057 0.00090 0.00033 2.08720 A71 2.09380 -0.00015 0.00073 -0.00108 -0.00035 2.09345 A72 2.10252 -0.00001 -0.00017 0.00018 0.00001 2.10254 A73 2.10621 -0.00006 0.00021 -0.00025 -0.00004 2.10617 A74 2.07856 -0.00007 0.00051 -0.00074 -0.00023 2.07832 A75 2.09842 0.00013 -0.00072 0.00099 0.00027 2.09869 A76 3.13679 0.00042 0.00245 0.00894 0.01139 3.14818 A77 3.14175 -0.00001 0.00000 -0.00027 -0.00027 3.14148 D1 0.00787 0.00009 0.00204 -0.00108 0.00096 0.00883 D2 3.13786 0.00007 0.00049 0.00042 0.00091 3.13877 D3 -0.00928 -0.00009 -0.00188 0.00091 -0.00097 -0.01025 D4 3.12764 -0.00003 -0.00079 0.00027 -0.00053 3.12711 D5 -0.88403 0.00003 -0.00261 -0.00093 -0.00354 -0.88756 D6 1.66845 -0.00025 -0.00558 -0.00155 -0.00713 1.66132 D7 2.88739 -0.00001 -0.00514 -0.00105 -0.00619 2.88120 D8 -0.00777 0.00005 -0.00025 0.00119 0.00094 -0.00683 D9 3.13433 -0.00001 -0.00078 0.00067 -0.00010 3.13423 D10 0.00602 0.00000 0.00140 -0.00160 -0.00020 0.00582 D11 -3.13278 0.00005 -0.00176 0.00293 0.00116 -3.13162 D12 -0.00201 0.00007 0.00180 -0.00074 0.00106 -0.00096 D13 3.13202 0.00004 0.00039 -0.00036 0.00002 3.13204 D14 0.00618 -0.00008 -0.00095 -0.00030 -0.00125 0.00492 D15 -3.13591 -0.00002 -0.00043 0.00020 -0.00023 -3.13614 D16 -0.00271 -0.00005 -0.00210 0.00155 -0.00056 -0.00327 D17 3.13623 -0.00010 0.00089 -0.00274 -0.00185 3.13438 D18 -3.13575 -0.00001 -0.00052 0.00114 0.00062 -3.13513 D19 0.00320 -0.00005 0.00248 -0.00315 -0.00068 0.00252 D20 -0.83999 0.00001 0.00561 0.00040 0.00600 -0.83399 D21 -2.99254 0.00013 0.00699 0.00003 0.00702 -2.98552 D22 1.21580 -0.00005 0.00746 -0.00118 0.00628 1.22208 D23 2.29227 -0.00004 0.00388 0.00084 0.00472 2.29699 D24 0.13972 0.00009 0.00526 0.00048 0.00574 0.14546 D25 -1.93512 -0.00009 0.00573 -0.00073 0.00500 -1.93012 D26 -0.00409 -0.00007 -0.00160 0.00092 -0.00067 -0.00477 D27 -3.13478 -0.00005 -0.00014 -0.00050 -0.00063 -3.13541 D28 -0.00338 -0.00001 0.00009 -0.00020 -0.00010 -0.00348 D29 -3.13806 0.00001 0.00100 -0.00066 0.00035 -3.13772 D30 1.19618 -0.00008 0.00351 -0.00259 0.00093 1.19710 D31 -1.31492 0.00012 0.00496 -0.00055 0.00440 -1.31052 D32 -2.61675 0.00008 0.00592 -0.00176 0.00416 -2.61259 D33 -2.97810 -0.00019 0.00192 -0.00207 -0.00015 -2.97824 D34 0.79400 0.00000 0.00337 -0.00003 0.00333 0.79732 D35 -0.50784 -0.00004 0.00433 -0.00124 0.00309 -0.50475 D36 -0.87714 -0.00005 0.00130 -0.00051 0.00079 -0.87635 D37 2.89496 0.00015 0.00275 0.00152 0.00426 2.89922 D38 1.59312 0.00011 0.00371 0.00031 0.00403 1.59715 D39 -0.04165 0.00023 -0.00028 0.00265 0.00236 -0.03929 D40 -2.56542 0.00022 -0.00009 0.00223 0.00214 -2.56328 D41 2.46059 -0.00003 -0.00137 0.00025 -0.00112 2.45946 D42 -0.06319 -0.00004 -0.00118 -0.00017 -0.00134 -0.06453 D43 0.07382 -0.00001 -0.00185 0.00192 0.00006 0.07388 D44 2.66302 0.00004 0.00002 0.00232 0.00234 2.66537 D45 -2.39032 -0.00007 -0.00512 0.00259 -0.00253 -2.39285 D46 0.19888 -0.00002 -0.00325 0.00300 -0.00024 0.19864 D47 -2.89592 0.00014 0.00209 0.00045 0.00255 -2.89337 D48 0.25909 0.00015 0.00156 0.00157 0.00313 0.26222 D49 -0.30188 -0.00000 0.00117 0.00122 0.00240 -0.29948 D50 2.85313 0.00001 0.00063 0.00234 0.00297 2.85611 D51 2.26755 0.00003 0.00277 0.00084 0.00362 2.27117 D52 -0.86063 0.00004 0.00224 0.00196 0.00420 -0.85643 D53 0.10313 0.00001 -0.00269 -0.00075 -0.00345 0.09968 D54 3.09349 0.00001 -0.00019 -0.00143 -0.00162 3.09187 D55 -2.44985 0.00004 -0.00259 -0.00062 -0.00321 -2.45307 D56 0.54050 0.00004 -0.00009 -0.00131 -0.00139 0.53912 D57 1.27506 -0.00006 -0.00424 -0.00013 -0.00437 1.27069 D58 -2.01777 -0.00005 -0.00173 -0.00082 -0.00254 -2.02031 D59 -0.19344 -0.00005 -0.00034 -0.00163 -0.00196 -0.19540 D60 -2.55090 -0.00002 0.00056 -0.00056 0.00000 -2.55090 D61 2.32163 0.00011 0.00157 -0.00193 -0.00035 2.32128 D62 -0.03584 0.00014 0.00247 -0.00086 0.00161 -0.03423 D63 3.13689 0.00001 0.00067 -0.00033 0.00033 3.13722 D64 -0.20389 0.00005 0.00070 -0.00089 -0.00020 -0.20408 D65 -0.01822 0.00000 0.00121 -0.00146 -0.00025 -0.01848 D66 2.92418 0.00004 0.00124 -0.00202 -0.00077 2.92340 D67 -2.82519 0.00008 -0.00274 0.00033 -0.00242 -2.82761 D68 0.52672 -0.00002 -0.00471 -0.00001 -0.00473 0.52199 D69 0.51147 0.00003 -0.00267 0.00079 -0.00190 0.50957 D70 -2.41981 -0.00007 -0.00464 0.00045 -0.00420 -2.42402 D71 -0.27448 -0.00005 0.00364 -0.00089 0.00274 -0.27174 D72 2.64084 0.00006 0.00586 -0.00055 0.00529 2.64613 D73 2.72245 -0.00001 0.00050 0.00055 0.00106 2.72351 D74 -0.26163 0.00003 -0.00206 0.00115 -0.00091 -0.26253 D75 -0.14064 0.00008 0.00520 0.00005 0.00525 -0.13539 D76 2.98871 0.00006 0.00356 0.00164 0.00520 2.99391 D77 1.17680 0.00002 0.00551 -0.00012 0.00539 1.18219 D78 -1.97704 0.00000 0.00387 0.00147 0.00534 -1.97170 D79 -2.75261 0.00002 0.00377 -0.00078 0.00299 -2.74963 D80 0.37674 0.00000 0.00213 0.00081 0.00294 0.37968 D81 0.00925 0.00008 0.00144 -0.00062 0.00083 0.01007 D82 -3.13986 0.00006 0.00045 -0.00012 0.00033 -3.13952 D83 -3.12716 0.00001 0.00025 0.00009 0.00034 -3.12682 D84 0.00692 -0.00001 -0.00074 0.00059 -0.00015 0.00677 D85 -3.01482 -0.00001 -0.00057 0.00017 -0.00040 -3.01522 D86 0.12728 -0.00001 -0.00061 0.00034 -0.00027 0.12702 D87 0.13459 0.00000 0.00047 -0.00035 0.00011 0.13471 D88 -3.00648 0.00001 0.00042 -0.00018 0.00025 -3.00624 D89 -3.13363 0.00000 0.00009 -0.00004 0.00005 -3.13358 D90 0.01704 0.00000 0.00002 0.00011 0.00013 0.01718 D91 0.00745 -0.00000 0.00013 -0.00021 -0.00008 0.00737 D92 -3.12506 -0.00000 0.00006 -0.00006 -0.00000 -3.12506 D93 3.13525 -0.00001 -0.00009 -0.00001 -0.00010 3.13515 D94 -0.00490 -0.00001 0.00002 -0.00011 -0.00008 -0.00498 D95 -0.00583 0.00000 -0.00013 0.00016 0.00003 -0.00581 D96 3.13720 0.00000 -0.00002 0.00006 0.00005 3.13724 D97 -0.00392 0.00000 -0.00007 0.00012 0.00006 -0.00386 D98 -3.14099 0.00000 -0.00008 0.00015 0.00007 -3.14092 D99 3.12872 0.00000 0.00001 -0.00003 -0.00002 3.12870 D100 -0.00835 0.00000 -0.00001 0.00000 -0.00001 -0.00836 D101 -0.00129 -0.00000 -0.00001 0.00003 0.00002 -0.00128 D102 -3.14025 -0.00000 -0.00003 -0.00006 -0.00009 -3.14034 D103 3.13580 0.00000 0.00001 -0.00000 0.00000 3.13580 D104 -0.00316 -0.00000 -0.00002 -0.00009 -0.00011 -0.00326 D105 0.00288 -0.00000 0.00001 -0.00008 -0.00006 0.00282 D106 -3.13998 -0.00000 0.00008 -0.00012 -0.00003 -3.14002 D107 -3.14135 0.00000 0.00004 0.00000 0.00004 -3.14131 D108 -0.00102 0.00000 0.00011 -0.00003 0.00007 -0.00095 D109 0.00073 0.00000 0.00006 -0.00002 0.00004 0.00077 D110 3.14087 0.00000 -0.00005 0.00008 0.00002 3.14089 D111 -3.13959 0.00000 -0.00001 0.00002 0.00001 -3.13957 D112 0.00055 0.00000 -0.00012 0.00012 -0.00001 0.00055 Item Value Threshold Converged? Maximum Force 0.000736 0.000002 NO RMS Force 0.000156 0.000001 NO Maximum Displacement 0.044515 0.000006 NO RMS Displacement 0.008277 0.000004 NO Predicted change in Energy=-1.448770D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.596883 5.322736 7.272556 2 9 0 -1.127501 7.950993 3.842943 3 9 0 3.871620 9.617348 3.835427 4 8 0 3.103909 5.630719 4.899573 5 1 0 3.264621 5.384509 3.967588 6 7 0 5.297269 7.422303 0.959693 7 7 0 4.386860 6.025100 2.473170 8 7 0 4.966183 7.075683 3.092024 9 7 0 2.043126 7.547479 8.473860 10 7 0 -0.350243 9.396353 15.464189 11 6 0 4.608271 6.279412 1.195957 12 6 0 5.500294 7.897407 2.176958 13 6 0 4.931457 7.181233 4.542883 14 6 0 3.526711 6.934374 5.056566 15 6 0 2.411227 8.011292 4.912266 16 6 0 1.051299 7.522211 4.575606 17 6 0 0.104709 8.381712 4.155233 18 6 0 0.338366 9.813002 4.275937 19 6 0 1.627422 10.187878 4.212511 20 6 0 2.653821 9.351494 4.350402 21 6 0 3.054661 7.588089 6.287330 22 6 0 2.270896 6.928948 7.352513 23 6 0 0.968965 5.540094 8.852668 24 6 0 1.305651 6.772637 9.341894 25 6 0 0.948899 7.319019 10.664932 26 6 0 0.332412 6.521898 11.638711 27 6 0 -0.006301 7.049789 12.874564 28 6 0 0.275318 8.392577 13.153052 29 6 0 0.895947 9.198164 12.192430 30 6 0 1.228742 8.659443 10.958263 31 6 0 -0.072729 8.944876 14.434556 32 1 0 4.259806 5.617795 0.416339 33 1 0 6.012432 8.811173 2.441168 34 1 0 0.822421 6.469248 4.683379 35 1 0 -0.483457 10.448353 4.600092 36 1 0 3.680080 8.381380 6.684371 37 1 0 0.391500 4.757462 9.322263 38 1 0 0.120477 5.477376 11.438436 39 1 0 -0.482505 6.429476 13.625201 40 1 0 1.112461 10.236795 12.415250 41 1 0 1.709096 9.273866 10.206201 42 1 0 5.306467 8.163529 4.819552 43 1 0 5.577457 6.410777 4.972492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.108058 0.000000 3 F 5.952477 5.269535 0.000000 4 O 2.827902 4.940139 4.197022 0.000000 5 H 3.702429 5.088527 4.278182 0.977264 0.000000 6 N 7.612705 7.061891 3.888514 4.852139 4.163135 7 N 5.595659 5.999460 3.876269 2.772892 1.975617 8 N 5.648173 6.201857 2.865445 2.970390 2.553820 9 N 2.567440 5.626819 5.398408 4.192226 5.145579 10 N 9.353529 11.736548 12.373402 11.735513 12.701731 11 C 6.848996 6.534508 4.318712 4.049775 3.207520 12 C 6.915973 6.834182 2.891591 4.277052 3.810413 13 C 4.693029 6.147635 2.749256 2.423067 2.517444 14 C 3.351452 4.916105 2.967910 1.379465 1.912236 15 C 3.669123 3.697253 2.423169 2.479334 2.919021 16 C 3.522626 2.338337 3.590497 2.809965 3.136598 17 C 4.615369 1.342157 3.977271 4.137295 4.359298 18 C 5.543111 2.409009 3.565979 5.052587 5.316916 19 C 5.747557 3.567890 2.346086 4.839397 5.080626 20 C 5.087927 4.064150 1.348670 3.787920 4.031947 21 C 2.868381 4.857696 3.285901 2.399915 3.206408 22 C 1.743733 4.991068 4.707410 2.897624 3.851039 23 C 1.714141 5.941798 7.086757 4.493680 5.399838 24 C 2.543460 6.127578 6.708037 4.926654 5.886224 25 C 3.989141 7.158936 7.776037 6.382303 7.345701 26 C 4.701083 8.059011 9.110381 7.341074 8.290816 27 C 6.077451 9.145461 10.165463 8.676846 9.633604 28 C 6.763925 9.425552 10.062385 9.151431 10.117171 29 C 6.302017 8.681228 8.880870 8.413532 9.370305 30 C 4.985336 7.528716 7.657492 7.028310 7.983704 31 C 8.197667 10.690305 11.329238 10.582559 11.548659 32 H 7.361110 6.797684 5.276104 4.629865 3.695427 33 H 7.416777 7.326904 2.678983 4.961708 4.649995 34 H 2.935663 2.589228 4.463986 2.440299 2.766470 35 H 6.143438 2.687913 4.499108 6.014024 6.331719 36 H 3.747129 5.601052 3.111397 3.329206 4.066295 37 H 2.444132 6.521423 8.113883 5.261172 6.109056 38 H 4.422470 8.085033 9.434839 7.188957 8.106037 39 H 6.775309 9.920867 11.178578 9.467679 10.411647 40 H 7.129512 9.150234 9.033828 9.036991 9.976947 41 H 4.922428 7.091356 6.736561 6.586222 7.514456 42 H 5.277154 6.511135 2.267351 3.357497 3.552173 43 H 4.724310 6.971701 3.805903 2.594657 2.722549 6 7 8 9 10 6 N 0.000000 7 N 2.252029 0.000000 8 N 2.185543 1.349934 0.000000 9 N 8.189494 6.619593 6.142557 0.000000 10 N 15.689858 14.232781 13.664565 7.616511 0.000000 11 C 1.355263 1.320973 2.087396 7.820219 15.423508 12 C 1.322375 2.198411 1.340840 7.192040 14.595415 13 C 3.609872 2.432476 1.455107 4.891746 12.331992 14 C 4.489690 2.870639 2.439564 3.775556 11.375884 15 C 4.929399 3.714468 3.273598 3.610481 10.994871 16 C 5.577909 4.217528 4.210311 4.022529 11.137233 17 C 6.172083 5.169117 5.144906 4.806657 11.363493 18 C 6.426790 5.829963 5.505565 5.065704 11.217163 19 C 5.630009 5.288528 4.699848 5.030269 11.451546 20 C 4.712377 4.194320 3.479920 4.542062 11.512718 21 C 5.782776 4.331918 3.758518 2.409515 9.953789 22 C 7.090168 5.394649 5.043597 1.300722 8.874556 23 C 9.196520 7.253636 7.177800 2.308011 7.766804 24 C 9.306791 7.565185 7.249290 1.377582 6.863553 25 C 10.635349 8.977682 8.575938 2.459741 5.388502 26 C 11.811094 10.034565 9.737780 3.740941 4.833507 27 C 13.047252 11.337498 10.973804 4.879964 3.511526 28 C 13.222685 11.686299 11.178671 5.072886 2.596199 29 C 12.194248 10.803649 10.192602 4.227120 3.506661 30 C 10.865303 9.429224 8.851806 2.841116 4.831107 31 C 14.585164 13.095334 12.551396 6.477612 1.158011 32 H 2.151235 2.100617 3.127891 8.576771 16.185420 33 H 2.152948 3.225789 2.128421 7.331145 14.506038 34 H 5.899018 4.217525 4.480060 4.125584 11.232494 35 H 7.471698 6.914402 6.583900 5.459375 10.915725 36 H 6.025535 4.877070 4.032848 2.564620 9.713849 37 H 10.054875 8.029937 8.069557 3.351395 7.732576 38 H 11.848458 9.943743 9.782538 4.095194 5.637964 39 H 13.957312 12.175468 11.876598 5.845088 3.493098 40 H 12.516540 11.282953 10.571960 4.861390 3.484519 41 H 10.089657 8.804810 8.127246 2.468399 5.648213 42 H 3.930396 3.305158 2.069675 4.937902 12.117199 43 H 4.147800 2.795153 2.086125 5.103251 12.414789 11 12 13 14 15 11 C 0.000000 12 C 2.091883 0.000000 13 C 3.481328 2.536549 0.000000 14 C 4.062394 3.621409 1.515956 0.000000 15 C 4.651598 4.127617 2.678993 1.557202 0.000000 16 C 5.061484 5.068317 3.895249 2.589312 1.483894 17 C 5.784379 5.767188 4.988880 3.823256 2.455674 18 C 6.340711 5.892429 5.300373 4.365939 2.819188 19 C 5.767249 4.938509 4.479476 3.860701 2.416926 20 C 4.817477 3.865312 3.151937 2.665159 1.473325 21 C 5.481644 4.792908 2.594416 1.471379 1.576042 22 C 6.617280 6.176836 3.877661 2.616959 2.673194 23 C 8.509781 8.405652 6.080208 4.785026 4.869672 24 C 8.803798 8.378332 6.028593 4.829421 4.730556 25 C 10.204571 9.648598 7.304741 6.184403 5.975852 26 C 11.286845 10.868478 8.481552 7.327914 7.196167 27 C 12.580843 12.061502 9.685848 8.580012 8.376582 28 C 12.892325 12.166355 9.863163 8.845959 8.521621 29 C 11.967576 11.099625 8.880818 7.935126 7.530307 30 C 10.601338 9.794804 7.553298 6.564035 6.194550 31 C 14.292549 13.505720 11.224861 10.244256 9.885121 32 H 1.080264 3.136116 4.463610 4.878782 5.418434 33 H 3.151513 1.080306 2.870961 4.067123 4.440137 34 H 5.150807 5.495842 4.172630 2.769259 2.225891 35 H 7.409041 6.941482 6.324448 5.351436 3.796829 36 H 5.950000 4.885099 2.755408 2.183369 2.210726 37 H 9.280859 9.328152 7.023415 5.724043 5.840786 38 H 11.211241 10.980618 8.578888 7.379264 7.366081 39 H 13.432223 13.000422 10.600218 9.473660 9.316172 40 H 12.399762 11.381935 9.267975 8.419313 7.933122 41 H 9.927561 8.985353 6.843676 5.941018 5.487516 42 H 4.143406 2.663024 1.087237 2.175897 2.900722 43 H 3.901128 3.167181 1.093381 2.118203 3.548280 16 17 18 19 20 16 C 0.000000 17 C 1.345916 0.000000 18 C 2.417808 1.455251 0.000000 19 C 2.751279 2.363085 1.343957 0.000000 20 C 2.442349 2.734326 2.362174 1.331182 0.000000 21 C 2.635867 3.725304 4.046504 3.619501 2.649899 22 C 3.090403 4.126196 4.638724 4.571028 3.876601 23 C 4.714746 5.557665 6.293001 6.600494 6.134812 24 C 4.831568 5.561730 5.986934 6.170735 5.777807 25 C 6.093575 6.649674 6.885634 7.093975 6.849161 26 C 7.169719 7.714480 8.064852 8.382416 8.155673 27 C 8.379404 8.821173 9.038282 9.356699 9.221467 28 C 8.656342 8.999443 8.990258 9.218707 9.168612 29 C 7.800574 8.117216 7.959886 8.074261 8.038099 30 C 6.485606 6.900855 6.839367 6.928219 6.795117 31 C 10.024285 10.296267 10.203929 10.436750 10.454165 32 H 5.587559 6.235655 6.919100 6.498155 5.656549 33 H 5.552484 6.166331 6.046905 4.925574 3.900946 34 H 1.082927 2.109874 3.403088 3.833791 3.431070 35 H 3.304298 2.194276 1.088182 2.161915 3.332860 36 H 3.477865 4.379477 4.360865 3.686045 2.727956 37 H 5.532624 6.317883 7.143298 7.558206 7.137411 38 H 7.221233 7.840948 8.375352 8.756352 8.465628 39 H 9.243472 9.686916 9.976513 10.352589 10.217467 40 H 8.296549 8.525537 8.187017 8.219033 8.258410 41 H 5.933345 6.323307 6.110450 6.063530 5.932024 42 H 4.310133 5.248543 5.262918 4.242859 2.944129 43 H 4.677490 5.873966 6.285571 5.517865 4.193145 21 22 23 24 25 21 C 0.000000 22 C 1.477623 0.000000 23 C 3.889135 2.423717 0.000000 24 C 3.613081 2.216702 1.368160 0.000000 25 C 4.865185 3.587750 2.539543 1.475207 0.000000 26 C 6.097924 4.721748 3.021783 2.507077 1.401322 27 C 7.283605 5.974385 4.405221 3.778597 2.422265 28 C 7.450508 6.306408 5.206832 4.267401 2.792307 29 C 6.490192 5.519477 4.953869 3.765182 2.422239 30 C 5.128293 4.133053 3.772446 2.485678 1.400389 31 C 8.831688 7.727346 6.620811 5.705590 4.230508 32 H 6.308960 7.333853 9.055789 9.472393 10.903666 33 H 5.003730 6.454702 8.788848 8.598223 9.772215 34 H 2.967719 3.071429 4.274082 4.693327 6.042936 35 H 4.852439 5.248666 6.654694 6.260709 6.973282 36 H 1.085404 2.131144 4.486041 3.910037 4.942957 37 H 4.931094 3.482441 1.080045 2.212914 2.945340 38 H 6.292728 4.840054 2.722142 2.734562 2.162462 39 H 8.227895 6.868573 5.067034 4.654243 3.406376 40 H 6.952639 6.157526 5.896743 4.635000 3.406432 41 H 4.473247 3.736014 4.039914 2.676927 2.147036 42 H 2.748843 4.141832 6.477836 6.196183 7.339623 43 H 3.078858 4.106866 6.087040 6.121351 7.392722 26 27 28 29 30 26 C 0.000000 27 C 1.385904 0.000000 28 C 2.407474 1.399980 0.000000 29 C 2.790445 2.427937 1.398908 0.000000 30 C 2.415681 2.790794 2.407765 1.387135 0.000000 31 C 3.721789 2.455472 1.438202 2.455528 3.722890 32 H 11.924070 13.246043 13.630825 12.759738 11.382931 33 H 11.049806 12.173060 12.158707 11.018861 9.769730 34 H 6.972770 8.253443 8.702520 7.989883 6.658544 35 H 8.100917 8.957947 8.829217 7.817245 6.823354 36 H 6.261792 7.326734 7.310017 6.225531 4.934828 37 H 2.912499 4.246392 5.282281 5.311512 4.313110 38 H 1.084459 2.133312 3.385599 3.874807 3.403581 39 H 2.149133 1.083980 2.156615 3.408607 3.874748 40 H 3.874526 3.408754 2.155527 1.084103 2.150436 41 H 3.394212 3.874180 3.393570 2.147568 1.083445 42 H 8.598668 9.713349 9.737152 8.653466 7.386307 43 H 8.483002 9.696878 9.947953 9.045085 7.732870 31 32 33 34 35 31 C 0.000000 32 H 15.044957 0.000000 33 H 13.449476 4.167649 0.000000 34 H 10.100271 5.545108 6.119504 0.000000 35 H 9.957199 7.958431 7.038315 4.188739 0.000000 36 H 8.629395 6.874716 4.861004 3.978245 5.094275 37 H 6.624612 9.747792 9.766111 4.963381 7.446523 38 H 4.586679 11.774565 11.259670 6.863478 8.475748 39 H 2.673988 14.057822 13.150638 9.036624 9.879472 40 H 2.674196 13.236873 11.203769 8.605833 7.979249 41 H 4.600230 10.757062 8.889799 6.257286 6.133120 42 H 11.045114 5.192740 2.564087 4.795393 6.228306 43 H 11.308267 4.808696 3.515495 4.764176 7.292145 36 37 38 39 40 36 H 0.000000 37 H 5.559317 0.000000 38 H 6.610986 2.251647 0.000000 39 H 8.325392 4.698381 2.460085 0.000000 40 H 6.548145 6.333201 4.958857 4.301578 0.000000 41 H 4.133351 4.786994 4.295981 4.958148 2.482560 42 H 2.483977 7.485492 8.827204 10.679821 8.920916 43 H 3.227050 6.967647 8.512244 10.563752 9.485213 41 42 43 41 H 0.000000 42 H 6.571903 0.000000 43 H 7.110078 1.780159 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): 0.3263280 0.0637244 0.0618091 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 2865.2970265114 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.009410 -0.005874 0.004641 Rot= 1.000000 0.000133 0.000036 -0.000256 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2404 1977. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3230 1108. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22193893 A.U. after 11 cycles NFock= 11 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 0.000126669 0.000094295 0.000016017 2 9 0.000423721 0.000215010 0.000054675 3 9 0.000453320 0.000039160 -0.000080949 4 8 -0.000004892 0.000001892 0.000460721 5 1 0.000016613 -0.000052415 -0.000525462 6 7 -0.000120291 -0.000209195 0.000825771 7 7 -0.000045761 -0.000087957 -0.000281962 8 7 -0.000010022 0.000361005 0.000624573 9 7 0.000064452 -0.000156122 -0.000286717 10 7 -0.000054027 -0.000300084 -0.000063388 11 6 -0.000103588 -0.000136759 -0.000410948 12 6 0.000231526 0.000182299 -0.000558748 13 6 0.000242152 -0.000127127 -0.000199342 14 6 -0.000269230 0.000207112 0.000148452 15 6 -0.000081957 0.000007677 -0.000101539 16 6 0.000371085 -0.000086625 0.000071832 17 6 -0.000764562 -0.000066087 -0.000160664 18 6 0.000280620 -0.000289875 0.000107338 19 6 0.000073743 0.000108330 -0.000138328 20 6 -0.000553349 -0.000023621 0.000166337 21 6 0.000079903 -0.000089565 -0.000108498 22 6 -0.000014530 0.000260150 0.000107631 23 6 -0.000057581 -0.000055178 -0.000010160 24 6 -0.000100925 -0.000086662 0.000110232 25 6 -0.000032778 -0.000243278 -0.000010821 26 6 -0.000039770 0.000121035 0.000180825 27 6 0.000121090 -0.000131431 -0.000378811 28 6 -0.000157247 -0.000101191 0.000322734 29 6 0.000045995 -0.000236598 -0.000268521 30 6 0.000005027 0.000336584 0.000206329 31 6 0.000168955 0.000533479 -0.000061175 32 1 -0.000011781 -0.000040227 -0.000037358 33 1 -0.000034844 0.000073646 -0.000003811 34 1 -0.000049441 -0.000009048 0.000087187 35 1 -0.000098978 0.000024182 -0.000000438 36 1 0.000017709 0.000000473 0.000044298 37 1 -0.000048856 0.000016269 0.000107667 38 1 -0.000004859 -0.000067396 -0.000051622 39 1 -0.000024080 -0.000007004 0.000059863 40 1 -0.000004619 0.000066629 0.000054985 41 1 0.000002589 -0.000038007 -0.000025821 42 1 -0.000002981 0.000036309 -0.000002277 43 1 -0.000034216 -0.000044085 0.000009892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825771 RMS 0.000214483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000576917 RMS 0.000111149 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= -1.05D-05 DEPred=-1.45D-05 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 5.0454D-01 9.3012D-02 Trust test= 7.22D-01 RLast= 3.10D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00257 0.01033 0.01065 0.01103 0.01163 Eigenvalues --- 0.01436 0.01535 0.01574 0.01637 0.01668 Eigenvalues --- 0.01770 0.01787 0.01832 0.01925 0.02047 Eigenvalues --- 0.02091 0.02100 0.02104 0.02147 0.02152 Eigenvalues --- 0.02181 0.02182 0.02206 0.02212 0.02213 Eigenvalues --- 0.02269 0.02335 0.02381 0.02460 0.02495 Eigenvalues --- 0.02535 0.02569 0.02582 0.02675 0.02917 Eigenvalues --- 0.03107 0.04358 0.04790 0.05476 0.05907 Eigenvalues --- 0.07055 0.09192 0.09286 0.11315 0.12725 Eigenvalues --- 0.13206 0.15718 0.15902 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16050 Eigenvalues --- 0.16202 0.17872 0.18034 0.20419 0.20925 Eigenvalues --- 0.22007 0.22761 0.22927 0.23226 0.23413 Eigenvalues --- 0.23694 0.23929 0.24246 0.24493 0.24649 Eigenvalues --- 0.24883 0.24980 0.24996 0.25000 0.26104 Eigenvalues --- 0.29279 0.29747 0.30378 0.31290 0.32125 Eigenvalues --- 0.33075 0.33379 0.33878 0.34394 0.34885 Eigenvalues --- 0.35010 0.35072 0.35141 0.35222 0.35262 Eigenvalues --- 0.35357 0.35437 0.35456 0.35555 0.35628 Eigenvalues --- 0.35914 0.35938 0.36019 0.39828 0.41225 Eigenvalues --- 0.41802 0.41954 0.42495 0.45719 0.46115 Eigenvalues --- 0.46716 0.47743 0.47942 0.48641 0.49032 Eigenvalues --- 0.50031 0.50918 0.51495 0.52969 0.54481 Eigenvalues --- 0.54804 0.56584 0.57749 0.58554 0.61767 Eigenvalues --- 0.62861 0.65336 1.29460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.62856743D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81705 0.45294 0.23144 -0.28754 -0.24719 RFO-DIIS coefs: 0.03330 Iteration 1 RMS(Cart)= 0.00515721 RMS(Int)= 0.00000691 Iteration 2 RMS(Cart)= 0.00001219 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29518 -0.00001 -0.00025 0.00001 -0.00024 3.29494 R2 3.23926 0.00006 -0.00007 0.00023 0.00016 3.23941 R3 2.53631 -0.00047 0.00063 -0.00085 -0.00021 2.53610 R4 2.54862 0.00045 -0.00045 0.00079 0.00034 2.54895 R5 1.84676 0.00052 -0.00024 0.00103 0.00079 1.84755 R6 2.60681 0.00005 -0.00056 0.00027 -0.00030 2.60651 R7 2.56108 -0.00013 -0.00015 -0.00019 -0.00033 2.56074 R8 2.49893 -0.00030 0.00006 -0.00036 -0.00030 2.49862 R9 2.55101 0.00047 -0.00101 0.00118 0.00018 2.55118 R10 2.49628 -0.00005 0.00024 -0.00015 0.00009 2.49637 R11 2.53382 0.00020 -0.00012 0.00028 0.00016 2.53398 R12 2.74975 -0.00017 0.00053 -0.00087 -0.00034 2.74941 R13 2.45801 -0.00024 0.00022 -0.00039 -0.00017 2.45784 R14 2.60325 0.00016 -0.00056 0.00034 -0.00022 2.60303 R15 2.18832 -0.00016 0.00002 -0.00014 -0.00012 2.18820 R16 2.04140 0.00006 -0.00014 0.00025 0.00011 2.04152 R17 2.04148 0.00004 -0.00005 0.00018 0.00013 2.04161 R18 2.86474 0.00011 -0.00022 0.00009 -0.00013 2.86461 R19 2.05458 0.00003 0.00009 -0.00004 0.00006 2.05464 R20 2.06619 0.00002 0.00014 0.00011 0.00025 2.06644 R21 2.94269 -0.00014 0.00139 -0.00084 0.00055 2.94324 R22 2.78050 -0.00003 -0.00037 0.00012 -0.00025 2.78025 R23 2.80415 -0.00012 -0.00050 0.00002 -0.00048 2.80368 R24 2.78418 -0.00004 -0.00125 0.00076 -0.00048 2.78370 R25 2.97829 -0.00002 0.00094 0.00004 0.00099 2.97928 R26 2.54341 0.00018 -0.00007 0.00021 0.00014 2.54355 R27 2.04644 0.00003 -0.00011 0.00016 0.00005 2.04649 R28 2.75003 -0.00009 -0.00064 -0.00008 -0.00072 2.74931 R29 2.53971 0.00002 0.00086 -0.00042 0.00045 2.54016 R30 2.05637 0.00009 -0.00004 0.00022 0.00017 2.05654 R31 2.51557 -0.00010 0.00097 -0.00053 0.00045 2.51602 R32 2.79230 -0.00000 -0.00015 0.00009 -0.00005 2.79225 R33 2.05112 0.00003 0.00001 0.00013 0.00013 2.05125 R34 2.58545 -0.00007 0.00014 -0.00017 -0.00003 2.58542 R35 2.04099 0.00006 -0.00010 0.00020 0.00010 2.04109 R36 2.78774 -0.00006 0.00010 -0.00018 -0.00008 2.78766 R37 2.64812 -0.00006 -0.00005 -0.00015 -0.00020 2.64792 R38 2.64635 0.00017 -0.00046 0.00028 -0.00017 2.64618 R39 2.61898 -0.00018 0.00033 -0.00035 -0.00002 2.61896 R40 2.04933 0.00007 -0.00006 0.00024 0.00017 2.04951 R41 2.64558 0.00013 -0.00027 0.00018 -0.00009 2.64549 R42 2.04843 0.00005 -0.00007 0.00017 0.00010 2.04852 R43 2.64355 0.00002 -0.00015 0.00006 -0.00009 2.64346 R44 2.71781 -0.00005 0.00027 -0.00005 0.00022 2.71803 R45 2.62130 -0.00021 0.00041 -0.00036 0.00005 2.62135 R46 2.04866 0.00008 -0.00011 0.00022 0.00010 2.04876 R47 2.04742 -0.00000 0.00008 0.00003 0.00010 2.04752 A1 1.55332 0.00011 -0.00065 0.00053 -0.00012 1.55319 A2 1.87153 -0.00009 -0.00074 0.00041 -0.00033 1.87121 A3 1.79319 0.00054 -0.00216 0.00271 0.00055 1.79373 A4 1.79414 0.00016 -0.00117 0.00137 0.00020 1.79434 A5 1.91243 -0.00016 0.00015 -0.00030 -0.00016 1.91228 A6 2.09822 -0.00007 0.00092 -0.00079 0.00013 2.09834 A7 2.27250 0.00024 -0.00107 0.00110 0.00003 2.27253 A8 1.94926 0.00010 -0.00037 0.00051 0.00013 1.94940 A9 1.99997 -0.00033 0.00197 -0.00236 -0.00039 1.99958 A10 2.15876 0.00017 -0.00111 0.00119 0.00008 2.15884 A11 2.12446 0.00016 -0.00086 0.00117 0.00031 2.12477 A12 1.92503 -0.00020 0.00122 -0.00142 -0.00021 1.92482 A13 2.21656 0.00009 -0.00085 0.00069 -0.00016 2.21640 A14 2.14159 0.00011 -0.00036 0.00072 0.00036 2.14195 A15 1.92641 -0.00017 0.00131 -0.00203 -0.00072 1.92568 A16 1.88708 0.00005 -0.00116 0.00102 -0.00014 1.88693 A17 1.90345 0.00007 0.00057 -0.00027 0.00030 1.90375 A18 1.96115 0.00005 -0.00099 0.00086 -0.00013 1.96102 A19 1.87507 0.00000 0.00048 -0.00012 0.00036 1.87542 A20 1.91014 -0.00000 -0.00015 0.00051 0.00036 1.91050 A21 1.98159 -0.00005 0.00087 -0.00124 -0.00038 1.98121 A22 2.00806 -0.00001 0.00146 -0.00157 -0.00011 2.00795 A23 2.00065 0.00002 -0.00096 0.00177 0.00080 2.00145 A24 2.11738 0.00002 -0.00228 0.00164 -0.00064 2.11674 A25 2.10410 0.00004 0.00033 0.00007 0.00040 2.10450 A26 2.03709 -0.00006 0.00033 -0.00089 -0.00055 2.03654 A27 2.14894 -0.00003 -0.00070 0.00047 -0.00023 2.14871 A28 1.94356 0.00009 0.00048 0.00020 0.00068 1.94424 A29 2.07555 -0.00006 0.00029 -0.00044 -0.00015 2.07540 A30 2.10571 -0.00001 -0.00039 0.00041 0.00002 2.10573 A31 2.10010 -0.00004 -0.00069 0.00022 -0.00048 2.09962 A32 2.08471 0.00004 0.00050 -0.00006 0.00045 2.08516 A33 2.09829 0.00000 0.00019 -0.00018 0.00002 2.09830 A34 2.10997 0.00016 -0.00086 0.00081 -0.00004 2.10993 A35 2.07412 -0.00002 -0.00022 0.00003 -0.00019 2.07393 A36 2.08203 -0.00014 0.00095 -0.00075 0.00018 2.08222 A37 2.00913 0.00020 0.00138 0.00025 0.00162 2.01075 A38 2.06883 -0.00013 -0.00048 -0.00018 -0.00066 2.06817 A39 2.18410 -0.00005 -0.00091 0.00026 -0.00065 2.18345 A40 2.16446 -0.00015 -0.00247 0.00044 -0.00204 2.16242 A41 2.06418 -0.00013 -0.00090 0.00044 -0.00047 2.06371 A42 2.13272 0.00009 -0.00057 -0.00005 -0.00062 2.13210 A43 2.07610 0.00004 0.00175 -0.00049 0.00125 2.07735 A44 2.18337 -0.00001 0.00014 0.00005 0.00019 2.18356 A45 2.03291 0.00003 0.00003 0.00036 0.00039 2.03330 A46 2.13197 -0.00000 -0.00023 -0.00013 -0.00036 2.13161 A47 1.93707 0.00004 -0.00110 0.00057 -0.00053 1.93655 A48 1.94762 -0.00001 0.00038 -0.00036 0.00001 1.94763 A49 1.99311 -0.00009 0.00068 -0.00060 0.00008 1.99319 A50 2.19306 -0.00005 -0.00013 0.00026 0.00013 2.19319 A51 2.09696 0.00014 -0.00055 0.00035 -0.00021 2.09676 A52 1.93233 -0.00013 0.00054 -0.00048 0.00006 1.93239 A53 2.09991 0.00017 -0.00082 0.00093 0.00011 2.10002 A54 2.25094 -0.00004 0.00028 -0.00045 -0.00017 2.25077 A55 1.99669 0.00001 -0.00020 0.00005 -0.00016 1.99653 A56 2.07860 0.00000 -0.00010 -0.00000 -0.00010 2.07849 A57 2.20787 -0.00001 0.00030 -0.00004 0.00026 2.20813 A58 2.11639 0.00001 0.00021 0.00005 0.00026 2.11665 A59 2.08754 -0.00003 -0.00006 -0.00008 -0.00015 2.08739 A60 2.07926 0.00002 -0.00015 0.00003 -0.00012 2.07914 A61 2.10658 -0.00002 0.00008 -0.00001 0.00007 2.10665 A62 2.10079 -0.00003 0.00001 -0.00024 -0.00023 2.10056 A63 2.07578 0.00005 -0.00009 0.00025 0.00016 2.07594 A64 2.08698 0.00006 -0.00000 0.00024 0.00024 2.08722 A65 2.10238 0.00001 0.00000 0.00017 0.00017 2.10255 A66 2.09382 -0.00007 0.00000 -0.00041 -0.00041 2.09341 A67 2.10017 -0.00008 -0.00003 -0.00043 -0.00047 2.09970 A68 2.09082 0.00015 0.00009 0.00018 0.00028 2.09110 A69 2.09220 -0.00006 -0.00006 0.00025 0.00019 2.09239 A70 2.08720 0.00006 -0.00005 0.00039 0.00034 2.08754 A71 2.09345 -0.00008 0.00007 -0.00049 -0.00041 2.09304 A72 2.10254 0.00001 -0.00003 0.00010 0.00007 2.10261 A73 2.10617 -0.00004 0.00015 -0.00022 -0.00007 2.10610 A74 2.07832 -0.00003 -0.00001 -0.00026 -0.00027 2.07805 A75 2.09869 0.00007 -0.00014 0.00048 0.00034 2.09903 A76 3.14818 -0.00058 -0.00175 -0.00445 -0.00620 3.14198 A77 3.14148 0.00001 0.00010 -0.00001 0.00008 3.14156 D1 0.00883 0.00003 0.00043 0.00008 0.00051 0.00935 D2 3.13877 0.00002 -0.00022 0.00063 0.00041 3.13918 D3 -0.01025 -0.00003 -0.00033 -0.00016 -0.00049 -0.01073 D4 3.12711 -0.00001 -0.00039 0.00008 -0.00031 3.12680 D5 -0.88756 -0.00003 -0.00226 -0.00038 -0.00264 -0.89020 D6 1.66132 -0.00009 -0.00302 -0.00152 -0.00454 1.65678 D7 2.88120 -0.00005 -0.00271 -0.00122 -0.00393 2.87727 D8 -0.00683 -0.00002 -0.00055 0.00074 0.00019 -0.00663 D9 3.13423 0.00000 -0.00050 0.00055 0.00005 3.13427 D10 0.00582 0.00002 0.00102 -0.00097 0.00004 0.00586 D11 -3.13162 0.00004 -0.00020 0.00145 0.00126 -3.13036 D12 -0.00096 0.00000 0.00078 -0.00043 0.00035 -0.00061 D13 3.13204 0.00002 0.00004 0.00013 0.00016 3.13220 D14 0.00492 0.00001 -0.00013 -0.00021 -0.00034 0.00458 D15 -3.13614 -0.00001 -0.00017 -0.00002 -0.00020 -3.13634 D16 -0.00327 -0.00001 -0.00119 0.00093 -0.00025 -0.00352 D17 3.13438 -0.00003 -0.00004 -0.00137 -0.00141 3.13298 D18 -3.13513 -0.00003 -0.00036 0.00032 -0.00004 -3.13517 D19 0.00252 -0.00004 0.00079 -0.00198 -0.00120 0.00132 D20 -0.83399 0.00001 0.00341 -0.00052 0.00288 -0.83111 D21 -2.98552 0.00002 0.00457 -0.00098 0.00359 -2.98193 D22 1.22208 -0.00005 0.00509 -0.00202 0.00307 1.22515 D23 2.29699 0.00002 0.00250 0.00015 0.00265 2.29965 D24 0.14546 0.00003 0.00367 -0.00031 0.00336 0.14882 D25 -1.93012 -0.00003 0.00419 -0.00135 0.00284 -1.92728 D26 -0.00477 -0.00002 -0.00041 0.00002 -0.00039 -0.00515 D27 -3.13541 -0.00001 0.00020 -0.00049 -0.00029 -3.13570 D28 -0.00348 0.00000 0.00015 -0.00015 -0.00001 -0.00349 D29 -3.13772 -0.00000 0.00062 -0.00047 0.00015 -3.13757 D30 1.19710 -0.00002 0.00375 -0.00200 0.00175 1.19885 D31 -1.31052 0.00005 0.00307 0.00052 0.00358 -1.30693 D32 -2.61259 -0.00001 0.00373 -0.00048 0.00326 -2.60932 D33 -2.97824 -0.00004 0.00251 -0.00153 0.00098 -2.97727 D34 0.79732 0.00003 0.00182 0.00099 0.00281 0.80013 D35 -0.50475 -0.00003 0.00249 -0.00001 0.00249 -0.50226 D36 -0.87635 -0.00001 0.00205 -0.00045 0.00159 -0.87476 D37 2.89922 0.00007 0.00136 0.00206 0.00342 2.90264 D38 1.59715 0.00000 0.00203 0.00107 0.00310 1.60025 D39 -0.03929 0.00007 -0.00168 0.00279 0.00110 -0.03818 D40 -2.56328 0.00004 -0.00209 0.00316 0.00107 -2.56221 D41 2.45946 -0.00002 -0.00121 0.00037 -0.00085 2.45862 D42 -0.06453 -0.00006 -0.00162 0.00074 -0.00088 -0.06541 D43 0.07388 -0.00002 -0.00225 0.00211 -0.00014 0.07374 D44 2.66537 -0.00000 -0.00097 0.00212 0.00115 2.66652 D45 -2.39285 -0.00001 -0.00290 0.00165 -0.00125 -2.39409 D46 0.19864 0.00001 -0.00162 0.00166 0.00004 0.19868 D47 -2.89337 0.00003 0.00138 0.00069 0.00208 -2.89129 D48 0.26222 0.00004 0.00121 0.00146 0.00267 0.26488 D49 -0.29948 0.00003 0.00134 0.00051 0.00185 -0.29763 D50 2.85611 0.00004 0.00117 0.00128 0.00244 2.85855 D51 2.27117 0.00005 0.00183 0.00093 0.00277 2.27393 D52 -0.85643 0.00007 0.00166 0.00170 0.00336 -0.85307 D53 0.09968 -0.00005 -0.00195 -0.00089 -0.00284 0.09684 D54 3.09187 -0.00003 -0.00011 -0.00165 -0.00176 3.09011 D55 -2.45307 -0.00003 -0.00232 -0.00019 -0.00251 -2.45558 D56 0.53912 -0.00001 -0.00048 -0.00095 -0.00143 0.53769 D57 1.27069 -0.00005 -0.00309 -0.00030 -0.00339 1.26731 D58 -2.02031 -0.00002 -0.00124 -0.00106 -0.00230 -2.02261 D59 -0.19540 -0.00001 -0.00039 -0.00075 -0.00113 -0.19653 D60 -2.55090 -0.00003 0.00065 -0.00072 -0.00007 -2.55097 D61 2.32128 0.00006 0.00047 -0.00040 0.00007 2.32135 D62 -0.03423 0.00004 0.00151 -0.00037 0.00114 -0.03309 D63 3.13722 -0.00001 0.00119 -0.00117 0.00001 3.13723 D64 -0.20408 0.00002 0.00041 -0.00068 -0.00028 -0.20436 D65 -0.01848 -0.00002 0.00136 -0.00194 -0.00058 -0.01906 D66 2.92340 0.00000 0.00058 -0.00145 -0.00087 2.92254 D67 -2.82761 0.00007 -0.00315 0.00185 -0.00131 -2.82892 D68 0.52199 -0.00000 -0.00299 0.00025 -0.00275 0.51924 D69 0.50957 0.00002 -0.00231 0.00127 -0.00105 0.50852 D70 -2.42402 -0.00005 -0.00215 -0.00033 -0.00249 -2.42650 D71 -0.27174 -0.00006 0.00314 -0.00180 0.00133 -0.27041 D72 2.64613 0.00001 0.00305 -0.00013 0.00290 2.64903 D73 2.72351 0.00004 0.00030 0.00086 0.00117 2.72468 D74 -0.26253 0.00003 -0.00160 0.00161 0.00002 -0.26252 D75 -0.13539 0.00006 0.00344 0.00008 0.00353 -0.13187 D76 2.99391 0.00005 0.00276 0.00065 0.00342 2.99732 D77 1.18219 -0.00001 0.00393 -0.00045 0.00347 1.18566 D78 -1.97170 -0.00002 0.00325 0.00012 0.00336 -1.96834 D79 -2.74963 0.00003 0.00231 -0.00012 0.00219 -2.74744 D80 0.37968 0.00002 0.00163 0.00045 0.00208 0.38176 D81 0.01007 0.00002 0.00018 0.00021 0.00039 0.01046 D82 -3.13952 0.00002 -0.00033 0.00056 0.00022 -3.13930 D83 -3.12682 0.00000 0.00025 -0.00006 0.00019 -3.12663 D84 0.00677 0.00000 -0.00026 0.00029 0.00002 0.00679 D85 -3.01522 -0.00000 -0.00023 -0.00000 -0.00023 -3.01545 D86 0.12702 0.00000 -0.00033 0.00023 -0.00010 0.12691 D87 0.13471 -0.00000 0.00031 -0.00036 -0.00005 0.13465 D88 -3.00624 0.00000 0.00020 -0.00013 0.00007 -3.00617 D89 -3.13358 0.00000 -0.00004 0.00007 0.00003 -3.13354 D90 0.01718 -0.00000 0.00007 0.00002 0.00009 0.01726 D91 0.00737 -0.00000 0.00007 -0.00016 -0.00009 0.00728 D92 -3.12506 -0.00001 0.00017 -0.00021 -0.00004 -3.12510 D93 3.13515 -0.00000 0.00002 -0.00009 -0.00007 3.13508 D94 -0.00498 -0.00000 0.00007 -0.00016 -0.00008 -0.00507 D95 -0.00581 0.00000 -0.00008 0.00014 0.00005 -0.00575 D96 3.13724 0.00000 -0.00003 0.00007 0.00004 3.13728 D97 -0.00386 0.00000 -0.00005 0.00011 0.00007 -0.00380 D98 -3.14092 0.00000 0.00004 0.00002 0.00006 -3.14086 D99 3.12870 0.00000 -0.00015 0.00017 0.00001 3.12871 D100 -0.00836 0.00000 -0.00006 0.00007 0.00001 -0.00835 D101 -0.00128 -0.00000 0.00005 -0.00005 -0.00000 -0.00128 D102 -3.14034 -0.00000 -0.00001 -0.00006 -0.00007 -3.14041 D103 3.13580 0.00000 -0.00005 0.00005 0.00000 3.13580 D104 -0.00326 0.00000 -0.00010 0.00003 -0.00007 -0.00333 D105 0.00282 0.00000 -0.00006 0.00002 -0.00004 0.00278 D106 -3.14002 -0.00000 0.00003 -0.00007 -0.00004 -3.14006 D107 -3.14131 0.00000 -0.00001 0.00004 0.00003 -3.14127 D108 -0.00095 -0.00000 0.00008 -0.00005 0.00003 -0.00092 D109 0.00077 -0.00000 0.00008 -0.00007 0.00001 0.00078 D110 3.14089 -0.00000 0.00003 -0.00000 0.00002 3.14092 D111 -3.13957 0.00000 -0.00001 0.00003 0.00002 -3.13956 D112 0.00055 0.00000 -0.00006 0.00009 0.00003 0.00058 Item Value Threshold Converged? Maximum Force 0.000577 0.000002 NO RMS Force 0.000111 0.000001 NO Maximum Displacement 0.028266 0.000006 NO RMS Displacement 0.005157 0.000004 NO Predicted change in Energy=-7.451471D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.603065 5.318246 7.275997 2 9 0 -1.124302 7.949916 3.844795 3 9 0 3.876121 9.614885 3.840840 4 8 0 3.105590 5.628282 4.899018 5 1 0 3.262634 5.384731 3.965274 6 7 0 5.290587 7.429287 0.959092 7 7 0 4.378339 6.031079 2.469951 8 7 0 4.963583 7.077233 3.090939 9 7 0 2.045176 7.545073 8.474708 10 7 0 -0.359126 9.396869 15.461726 11 6 0 4.597740 6.288440 1.192951 12 6 0 5.498635 7.899847 2.177099 13 6 0 4.932943 7.178194 4.542035 14 6 0 3.528992 6.931370 5.057700 15 6 0 2.413763 8.009122 4.914522 16 6 0 1.053896 7.520202 4.578503 17 6 0 0.108113 8.379993 4.156678 18 6 0 0.342580 9.810915 4.275558 19 6 0 1.631631 10.186907 4.213640 20 6 0 2.656998 9.349158 4.353202 21 6 0 3.058364 7.584445 6.289189 22 6 0 2.274634 6.925419 7.354429 23 6 0 0.972937 5.537223 8.855095 24 6 0 1.307817 6.770725 9.343095 25 6 0 0.949271 7.318741 10.664926 26 6 0 0.332561 6.522867 11.639434 27 6 0 -0.007788 7.052536 12.874065 28 6 0 0.272217 8.395967 13.150840 29 6 0 0.893010 9.200213 12.189273 30 6 0 1.227557 8.659823 10.956281 31 6 0 -0.077621 8.950235 14.431136 32 1 0 4.244848 5.630812 0.411867 33 1 0 6.014200 8.811414 2.442522 34 1 0 0.823909 6.467659 4.688269 35 1 0 -0.480115 10.446991 4.596369 36 1 0 3.683919 8.377754 6.686172 37 1 0 0.395713 4.754673 9.325237 38 1 0 0.121796 5.477748 11.440545 39 1 0 -0.484168 6.433178 13.625452 40 1 0 1.108273 10.239453 12.410718 41 1 0 1.708116 9.273244 10.203451 42 1 0 5.309325 8.159454 4.820630 43 1 0 5.579265 6.405676 4.967776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112471 0.000000 3 F 5.952159 5.270329 0.000000 4 O 2.829087 4.938963 4.196006 0.000000 5 H 3.703981 5.083295 4.276220 0.977680 0.000000 6 N 7.612989 7.053307 3.883558 4.851892 4.162924 7 N 5.595387 5.987586 3.869784 2.771733 1.974476 8 N 5.648170 6.196146 2.860875 2.969975 2.553871 9 N 2.567319 5.625441 5.395296 4.193343 5.146288 10 N 9.353690 11.731677 12.370524 11.737858 12.703653 11 C 6.849292 6.521851 4.312457 4.049352 3.207020 12 C 6.916567 6.829862 2.888242 4.277326 3.810916 13 C 4.692764 6.145886 2.747001 2.422578 2.517756 14 C 3.351449 4.915457 2.966901 1.379308 1.912181 15 C 3.670777 3.696718 2.422759 2.479368 2.917033 16 C 3.525149 2.338274 3.591212 2.809188 3.132859 17 C 4.619451 1.342044 3.977763 4.136164 4.354220 18 C 5.547570 2.408448 3.565575 5.051470 5.311695 19 C 5.751757 3.568661 2.346045 4.839769 5.077672 20 C 5.089376 4.063814 1.348847 3.787356 4.029139 21 C 2.868335 4.858325 3.284178 2.400288 3.206408 22 C 1.743605 4.991982 4.705667 2.898637 3.851783 23 C 1.714224 5.943282 7.085095 4.495225 5.401511 24 C 2.543572 6.126744 6.705241 4.928183 5.887551 25 C 3.989268 7.156275 7.772187 6.383812 7.346930 26 C 4.701582 8.057004 9.106892 7.343240 8.292974 27 C 6.077908 9.142188 10.161178 8.678882 9.635548 28 C 6.764414 9.420812 10.057336 9.153177 10.118536 29 C 6.301914 8.675431 8.875092 8.414394 9.370549 30 C 4.985141 7.523858 7.652224 7.029060 7.983855 31 C 8.198296 10.684886 11.323790 10.584398 11.550082 32 H 7.361589 6.781667 5.269407 4.629518 3.694861 33 H 7.417736 7.325760 2.678103 4.962531 4.651026 34 H 2.936763 2.589220 4.465329 2.440294 2.764567 35 H 6.150128 2.686118 4.498891 6.014053 6.327158 36 H 3.746790 5.601380 3.108593 3.329862 4.066811 37 H 2.444320 6.523440 8.112554 5.262893 6.111090 38 H 4.423015 8.084540 9.432200 7.191472 8.108834 39 H 6.776074 9.918241 11.174704 9.470209 10.414259 40 H 7.129407 9.143380 9.027396 9.037578 9.976729 41 H 4.921689 7.085640 6.730512 6.586023 7.513449 42 H 5.276139 6.510585 2.265468 3.356997 3.552417 43 H 4.724464 6.970192 3.803907 2.593866 2.722888 6 7 8 9 10 6 N 0.000000 7 N 2.251639 0.000000 8 N 2.185325 1.350028 0.000000 9 N 8.187221 6.617623 6.141738 0.000000 10 N 15.688118 14.232299 13.665589 7.617627 0.000000 11 C 1.355086 1.321022 2.087676 7.817845 15.421764 12 C 1.322215 2.198436 1.340924 7.191114 14.595744 13 C 3.609493 2.432487 1.454927 4.892823 12.335646 14 C 4.488844 2.868512 2.438744 3.775485 11.377166 15 C 4.925216 3.707849 3.270391 3.609172 10.993555 16 C 5.572966 4.208966 4.206509 4.020407 11.133870 17 C 6.163313 5.157254 5.138927 4.805694 11.360303 18 C 6.415129 5.816763 5.498183 5.066136 11.215800 19 C 5.620010 5.277856 4.693872 5.030607 11.450184 20 C 4.705495 4.185606 3.474951 4.540469 11.510803 21 C 5.780729 4.329187 3.757117 2.409272 9.954876 22 C 7.088737 5.392916 5.042900 1.300634 8.875417 23 C 9.196134 7.253325 7.177910 2.307781 7.766520 24 C 9.305250 7.564080 7.249002 1.377465 6.863889 25 C 10.633083 8.976313 8.575448 2.459530 5.388860 26 C 11.809883 10.034421 9.738093 3.740782 4.832001 27 C 13.045355 11.336978 10.973818 4.879712 3.509320 28 C 13.219578 11.684791 11.178085 5.072831 2.596265 29 C 12.189825 10.800748 10.190991 4.226697 3.509340 30 C 10.861225 9.426320 8.850202 2.840664 4.833202 31 C 14.581732 13.093777 12.550775 6.477637 1.157948 32 H 2.151171 2.100890 3.128281 8.573935 16.182645 33 H 2.152778 3.225997 2.128761 7.331032 14.507299 34 H 5.897686 4.212541 4.478833 4.121825 11.227076 35 H 7.459043 6.901196 6.576886 5.462576 10.916656 36 H 6.023322 4.875000 4.031698 2.564702 9.715718 37 H 10.055135 8.030285 8.070081 3.351189 7.731511 38 H 11.848450 9.944642 9.783516 4.095048 5.635662 39 H 13.956242 12.175831 11.877237 5.845002 3.488696 40 H 12.511136 11.279299 10.569831 4.861033 3.488819 41 H 10.084267 8.800497 8.124553 2.467536 5.651392 42 H 3.930009 3.304906 2.069437 4.938058 12.120044 43 H 4.147368 2.796726 2.086281 5.107503 12.423153 11 12 13 14 15 11 C 0.000000 12 C 2.092078 0.000000 13 C 3.481434 2.536477 0.000000 14 C 4.061017 3.621505 1.515885 0.000000 15 C 4.645492 4.125756 2.678704 1.557493 0.000000 16 C 5.053516 5.066219 3.894265 2.588910 1.483641 17 C 5.771917 5.762552 4.987164 3.822665 2.455178 18 C 6.325875 5.885628 5.298459 4.365404 2.818605 19 C 5.755033 4.932734 4.478712 3.861468 2.417791 20 C 4.808499 3.861454 3.150979 2.665030 1.473071 21 C 5.479138 4.792044 2.594539 1.471246 1.576569 22 C 6.615616 6.176442 3.878151 2.616948 2.673371 23 C 8.509523 8.405925 6.080865 4.785110 4.869741 24 C 8.802332 8.377910 6.029739 4.829497 4.729588 25 C 10.202507 9.647674 7.306106 6.184336 5.973986 26 C 11.286085 10.868311 8.483280 7.328252 7.194775 27 C 12.579473 12.060833 9.687586 8.580155 8.374561 28 C 12.889645 12.164891 9.864931 8.845935 8.518967 29 C 11.963384 11.097133 8.881997 7.934443 7.526844 30 C 10.597367 9.792533 7.554314 6.563338 6.191392 31 C 14.289636 13.504050 11.226763 10.244256 9.882238 32 H 1.080324 3.136327 4.463872 4.877259 5.411389 33 H 3.151695 1.080375 2.871320 4.068166 4.440451 34 H 5.146957 5.496380 4.172577 2.769293 2.225968 35 H 7.393335 6.934426 6.323700 5.352136 3.797230 36 H 5.947754 4.883987 2.756143 2.183563 2.210866 37 H 9.281355 9.328870 7.024168 5.724276 5.841094 38 H 11.211801 10.981275 8.580681 7.379887 7.365456 39 H 13.431821 13.000378 10.602292 9.474177 9.314606 40 H 12.394562 11.378752 9.269066 8.418442 7.929163 41 H 9.922101 8.982014 6.844003 5.939589 5.483494 42 H 4.143320 2.662985 1.087267 2.175770 2.900982 43 H 3.902106 3.166532 1.093513 2.118504 3.548842 16 17 18 19 20 16 C 0.000000 17 C 1.345988 0.000000 18 C 2.417667 1.454870 0.000000 19 C 2.752856 2.364167 1.344193 0.000000 20 C 2.442494 2.733993 2.361309 1.331420 0.000000 21 C 2.635995 3.726189 4.048131 3.621640 2.650160 22 C 3.090264 4.127373 4.640945 4.573326 3.876606 23 C 4.714658 5.559172 6.295550 6.602768 6.134651 24 C 4.829859 5.561291 5.987852 6.171423 5.776473 25 C 6.090655 6.647639 6.884986 7.093031 6.846662 26 C 7.167409 7.713037 8.064616 8.381837 8.153533 27 C 8.376290 8.818640 9.036909 9.354942 9.218495 28 C 8.652338 8.995674 8.987639 9.215694 9.164834 29 C 7.795649 8.112424 7.956307 8.070307 8.033545 30 C 6.481122 6.896815 6.836684 6.925205 6.791106 31 C 10.019965 10.291947 10.200642 10.433030 10.449977 32 H 5.577887 6.220464 6.901382 6.483855 5.646369 33 H 5.552860 6.164926 6.043699 4.922982 3.900086 34 H 1.082953 2.109970 3.402847 3.835425 3.431547 35 H 3.304483 2.193587 1.088273 2.161849 3.332543 36 H 3.477742 4.380039 4.362288 3.687592 2.727808 37 H 5.532888 6.319784 7.146165 7.560760 7.137495 38 H 7.219976 7.840787 8.376283 8.756937 8.464366 39 H 9.240917 9.684966 9.975626 10.351294 10.214914 40 H 8.291012 8.519806 8.182344 8.213937 8.253165 41 H 5.928002 6.318336 6.106856 6.059577 5.927187 42 H 4.309982 5.248055 5.262413 4.243164 2.944269 43 H 4.676822 5.872760 6.284719 5.518174 4.193022 21 22 23 24 25 21 C 0.000000 22 C 1.477594 0.000000 23 C 3.888959 2.423531 0.000000 24 C 3.612880 2.216633 1.368143 0.000000 25 C 4.864766 3.587573 2.539656 1.475165 0.000000 26 C 6.097711 4.721755 3.022270 2.507136 1.401218 27 C 7.283186 5.974277 4.405690 3.778621 2.422214 28 C 7.450063 6.306392 5.207384 4.267646 2.792595 29 C 6.489257 5.518994 4.953849 3.764997 2.422135 30 C 5.127381 4.132537 3.772326 2.485458 1.400297 31 C 8.831256 7.727404 6.621522 5.705949 4.230912 32 H 6.306135 7.331910 9.055510 9.470607 10.901153 33 H 5.003925 6.455088 8.789525 8.598393 9.771873 34 H 2.966976 3.069618 4.272045 4.689715 6.038252 35 H 4.855990 5.253285 6.659875 6.264427 6.975420 36 H 1.085474 2.131180 4.485785 3.909942 4.942701 37 H 4.931016 3.482323 1.080096 2.212853 2.945444 38 H 6.292700 4.840125 2.722596 2.734544 2.162303 39 H 8.227740 6.868698 5.067760 4.654430 3.406417 40 H 6.951621 6.157051 5.896756 4.634889 3.406410 41 H 4.471762 3.734990 4.039357 2.676388 2.146832 42 H 2.748477 4.141537 6.477443 6.196235 7.339800 43 H 3.080677 4.109359 6.089641 6.125517 7.397841 26 27 28 29 30 26 C 0.000000 27 C 1.385893 0.000000 28 C 2.407591 1.399934 0.000000 29 C 2.790091 2.427528 1.398859 0.000000 30 C 2.415429 2.790582 2.407984 1.387160 0.000000 31 C 3.722091 2.455730 1.438317 2.455720 3.723231 32 H 11.923087 13.244341 13.627521 12.754714 11.378207 33 H 11.049962 12.172718 12.157757 11.017119 9.768265 34 H 6.968728 8.248700 8.697003 7.983527 6.652555 35 H 8.103330 8.959111 8.829025 7.816145 6.823386 36 H 6.261551 7.326317 7.309719 6.224929 4.934279 37 H 2.913075 4.247018 5.282946 5.311576 4.313058 38 H 1.084551 2.133477 3.385814 3.874546 3.403354 39 H 2.149269 1.084031 2.156366 3.408182 3.874587 40 H 3.874225 3.408331 2.155275 1.084157 2.150546 41 H 3.393932 3.874022 3.393895 2.147841 1.083501 42 H 8.598993 9.713638 9.737597 8.653550 7.386298 43 H 8.488384 9.702731 9.954324 9.050992 7.738264 31 32 33 34 35 31 C 0.000000 32 H 15.041350 0.000000 33 H 13.448287 4.167780 0.000000 34 H 10.094523 5.539923 6.121738 0.000000 35 H 9.956150 7.939201 7.034933 4.188557 0.000000 36 H 8.629101 6.872207 4.860744 3.977403 5.097862 37 H 6.625480 9.748417 9.767104 4.961769 7.451964 38 H 4.587108 11.775174 11.260469 6.860476 8.479294 39 H 2.673945 14.057247 13.150768 9.032469 9.881045 40 H 2.674045 13.230650 11.201444 8.599041 7.976848 41 H 4.600708 10.750695 8.887500 6.250629 6.132325 42 H 11.045648 5.192719 2.564624 4.795690 6.229023 43 H 11.315049 4.810133 3.514776 4.763966 7.292891 36 37 38 39 40 36 H 0.000000 37 H 5.559109 0.000000 38 H 6.610811 2.252198 0.000000 39 H 8.325139 4.699299 2.460458 0.000000 40 H 6.547542 6.333305 4.958649 4.301067 0.000000 41 H 4.132427 4.786559 4.295649 4.958041 2.483022 42 H 2.483917 7.485159 8.827530 10.680331 8.921024 43 H 3.230219 6.970115 8.517146 10.569831 9.491312 41 42 43 41 H 0.000000 42 H 6.571453 0.000000 43 H 7.114847 1.780521 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): 0.3267148 0.0637425 0.0618286 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 2865.6835615668 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.006636 -0.003079 0.001872 Rot= 1.000000 0.000049 0.000038 -0.000174 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1796 1303. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 981. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2520 1763. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22194471 A.U. after 10 cycles NFock= 10 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 0.000042558 0.000090233 0.000010119 2 9 0.000335804 0.000177172 0.000029204 3 9 0.000324460 0.000091683 -0.000004681 4 8 -0.000043771 -0.000165035 0.000269297 5 1 -0.000012691 0.000044560 -0.000201368 6 7 -0.000024853 -0.000084996 0.000523827 7 7 0.000020757 -0.000133492 -0.000248161 8 7 0.000016275 0.000312815 0.000355786 9 7 0.000086468 -0.000039214 -0.000255464 10 7 -0.000000675 -0.000023870 -0.000006743 11 6 -0.000141357 -0.000151071 -0.000249126 12 6 0.000174364 0.000154764 -0.000432547 13 6 0.000287042 -0.000084572 -0.000128962 14 6 -0.000213200 0.000271793 0.000137807 15 6 -0.000039496 -0.000098652 0.000014752 16 6 0.000337258 0.000007270 0.000075904 17 6 -0.000661551 -0.000128931 -0.000163323 18 6 0.000147835 -0.000071980 0.000135603 19 6 0.000104817 -0.000059983 -0.000173569 20 6 -0.000459069 0.000053090 0.000130171 21 6 0.000047981 -0.000083851 -0.000194892 22 6 0.000028934 0.000279986 0.000043890 23 6 -0.000055396 -0.000152330 0.000033237 24 6 -0.000127467 -0.000128885 0.000088331 25 6 -0.000039211 -0.000216061 -0.000028763 26 6 -0.000070243 -0.000006301 0.000188035 27 6 0.000030801 -0.000210879 -0.000207219 28 6 -0.000039009 0.000156410 0.000193405 29 6 0.000088347 -0.000107828 -0.000273216 30 6 0.000031329 0.000412458 0.000205206 31 6 0.000040273 -0.000033964 -0.000128757 32 1 -0.000008816 -0.000019831 0.000012402 33 1 -0.000021714 -0.000003548 0.000013869 34 1 -0.000018891 0.000009539 0.000083307 35 1 -0.000073891 -0.000005808 0.000011924 36 1 0.000027485 -0.000057764 0.000005526 37 1 -0.000020997 0.000027820 0.000085008 38 1 -0.000007009 -0.000011974 -0.000011166 39 1 -0.000011979 -0.000020862 0.000014588 40 1 0.000005783 0.000042094 0.000013124 41 1 -0.000017222 -0.000028396 0.000028479 42 1 0.000033094 -0.000021839 0.000008803 43 1 -0.000103156 0.000020232 -0.000003648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661551 RMS 0.000162518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371888 RMS 0.000086744 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= -5.78D-06 DEPred=-7.45D-06 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 5.0454D-01 6.0231D-02 Trust test= 7.76D-01 RLast= 2.01D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00282 0.01024 0.01058 0.01103 0.01151 Eigenvalues --- 0.01439 0.01569 0.01574 0.01647 0.01665 Eigenvalues --- 0.01770 0.01787 0.01848 0.01917 0.02049 Eigenvalues --- 0.02091 0.02100 0.02124 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02212 0.02213 Eigenvalues --- 0.02316 0.02336 0.02381 0.02465 0.02506 Eigenvalues --- 0.02545 0.02569 0.02584 0.02783 0.02899 Eigenvalues --- 0.03420 0.04637 0.05352 0.05766 0.06671 Eigenvalues --- 0.07427 0.09181 0.09246 0.11228 0.12740 Eigenvalues --- 0.13618 0.15593 0.15748 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16054 Eigenvalues --- 0.16293 0.17860 0.18024 0.20425 0.20978 Eigenvalues --- 0.21950 0.22382 0.22920 0.23226 0.23249 Eigenvalues --- 0.23774 0.24062 0.24256 0.24494 0.24694 Eigenvalues --- 0.24879 0.24963 0.25000 0.25827 0.26487 Eigenvalues --- 0.29366 0.29809 0.30393 0.31150 0.32169 Eigenvalues --- 0.33181 0.33397 0.33829 0.34539 0.34893 Eigenvalues --- 0.35010 0.35071 0.35136 0.35210 0.35304 Eigenvalues --- 0.35360 0.35415 0.35441 0.35602 0.35628 Eigenvalues --- 0.35918 0.35944 0.36046 0.40034 0.41413 Eigenvalues --- 0.41892 0.42477 0.44006 0.45673 0.46246 Eigenvalues --- 0.46763 0.47091 0.47928 0.48703 0.49096 Eigenvalues --- 0.49633 0.50927 0.51872 0.52671 0.54333 Eigenvalues --- 0.54791 0.56676 0.57395 0.58557 0.61487 Eigenvalues --- 0.62447 0.64550 1.29575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-9.14012755D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43393 -0.15472 -0.13249 -0.13728 -0.04538 RFO-DIIS coefs: -0.04119 0.07714 Iteration 1 RMS(Cart)= 0.00374851 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29494 0.00004 -0.00029 0.00016 -0.00012 3.29481 R2 3.23941 0.00002 0.00025 -0.00008 0.00016 3.23958 R3 2.53610 -0.00037 -0.00036 -0.00020 -0.00055 2.53554 R4 2.54895 0.00031 0.00041 0.00020 0.00060 2.54955 R5 1.84755 0.00018 0.00124 -0.00043 0.00081 1.84836 R6 2.60651 0.00013 -0.00042 0.00034 -0.00008 2.60643 R7 2.56074 -0.00000 -0.00063 0.00031 -0.00031 2.56043 R8 2.49862 -0.00018 -0.00071 0.00025 -0.00046 2.49817 R9 2.55118 0.00036 -0.00011 0.00060 0.00049 2.55168 R10 2.49637 -0.00008 0.00023 -0.00022 0.00001 2.49638 R11 2.53398 0.00017 0.00042 -0.00006 0.00035 2.53433 R12 2.74941 0.00002 -0.00042 0.00031 -0.00011 2.74930 R13 2.45784 -0.00015 -0.00025 -0.00002 -0.00026 2.45758 R14 2.60303 0.00026 -0.00063 0.00078 0.00015 2.60318 R15 2.18820 -0.00001 -0.00019 0.00010 -0.00009 2.18811 R16 2.04152 0.00001 0.00012 -0.00004 0.00007 2.04159 R17 2.04161 -0.00001 0.00017 -0.00011 0.00006 2.04168 R18 2.86461 0.00026 -0.00024 0.00074 0.00050 2.86511 R19 2.05464 -0.00001 0.00016 -0.00013 0.00004 2.05467 R20 2.06644 -0.00008 0.00049 -0.00044 0.00005 2.06649 R21 2.94324 0.00000 0.00068 -0.00033 0.00035 2.94359 R22 2.78025 -0.00011 -0.00006 -0.00044 -0.00050 2.77975 R23 2.80368 -0.00011 -0.00032 -0.00022 -0.00054 2.80314 R24 2.78370 0.00002 -0.00035 -0.00003 -0.00037 2.78333 R25 2.97928 -0.00013 0.00103 -0.00040 0.00063 2.97991 R26 2.54355 0.00018 0.00007 0.00024 0.00031 2.54386 R27 2.04649 0.00000 0.00006 -0.00003 0.00003 2.04652 R28 2.74931 -0.00003 -0.00069 0.00008 -0.00061 2.74869 R29 2.54016 0.00004 0.00028 0.00011 0.00039 2.54055 R30 2.05654 0.00005 0.00019 0.00003 0.00022 2.05676 R31 2.51602 -0.00011 0.00033 -0.00008 0.00025 2.51627 R32 2.79225 -0.00001 -0.00011 0.00003 -0.00008 2.79217 R33 2.05125 -0.00002 0.00025 -0.00020 0.00005 2.05130 R34 2.58542 -0.00003 -0.00001 -0.00002 -0.00004 2.58538 R35 2.04109 0.00003 0.00010 0.00001 0.00011 2.04119 R36 2.78766 -0.00002 -0.00011 0.00002 -0.00009 2.78756 R37 2.64792 0.00005 -0.00037 0.00030 -0.00007 2.64784 R38 2.64618 0.00027 -0.00051 0.00075 0.00023 2.64641 R39 2.61896 -0.00020 0.00015 -0.00041 -0.00026 2.61869 R40 2.04951 0.00001 0.00027 -0.00012 0.00014 2.04965 R41 2.64549 0.00017 -0.00032 0.00047 0.00015 2.64564 R42 2.04852 0.00003 0.00014 -0.00003 0.00011 2.04864 R43 2.64346 0.00009 -0.00020 0.00025 0.00005 2.64351 R44 2.71803 -0.00015 0.00049 -0.00056 -0.00008 2.71795 R45 2.62135 -0.00025 0.00028 -0.00056 -0.00027 2.62108 R46 2.04876 0.00005 0.00012 0.00003 0.00015 2.04891 R47 2.04752 -0.00004 0.00022 -0.00022 0.00000 2.04752 A1 1.55319 0.00015 -0.00066 0.00086 0.00019 1.55339 A2 1.87121 -0.00013 -0.00061 -0.00024 -0.00085 1.87036 A3 1.79373 0.00034 -0.00035 0.00125 0.00091 1.79464 A4 1.79434 0.00013 -0.00039 0.00086 0.00047 1.79481 A5 1.91228 -0.00013 -0.00030 -0.00009 -0.00039 1.91189 A6 2.09834 -0.00010 0.00016 -0.00018 -0.00002 2.09832 A7 2.27253 0.00023 0.00013 0.00028 0.00042 2.27294 A8 1.94940 0.00004 0.00007 0.00008 0.00015 1.94955 A9 1.99958 -0.00022 0.00059 -0.00130 -0.00071 1.99887 A10 2.15884 0.00014 -0.00058 0.00094 0.00037 2.15921 A11 2.12477 0.00008 -0.00002 0.00036 0.00034 2.12511 A12 1.92482 -0.00013 0.00044 -0.00073 -0.00029 1.92454 A13 2.21640 0.00008 -0.00076 0.00077 0.00001 2.21641 A14 2.14195 0.00004 0.00030 -0.00003 0.00027 2.14222 A15 1.92568 0.00002 -0.00026 0.00016 -0.00009 1.92559 A16 1.88693 0.00001 -0.00036 0.00032 -0.00004 1.88689 A17 1.90375 -0.00000 0.00005 0.00011 0.00016 1.90391 A18 1.96102 0.00004 -0.00048 0.00057 0.00009 1.96111 A19 1.87542 -0.00008 0.00053 -0.00087 -0.00034 1.87509 A20 1.91050 0.00001 0.00054 -0.00031 0.00023 1.91073 A21 1.98121 -0.00007 -0.00072 0.00031 -0.00042 1.98080 A22 2.00795 -0.00007 0.00082 -0.00076 0.00005 2.00800 A23 2.00145 -0.00007 0.00051 -0.00070 -0.00019 2.00126 A24 2.11674 0.00014 -0.00085 0.00068 -0.00017 2.11657 A25 2.10450 0.00012 0.00056 0.00025 0.00081 2.10531 A26 2.03654 -0.00009 -0.00053 -0.00029 -0.00082 2.03572 A27 2.14871 0.00009 -0.00019 0.00025 0.00006 2.14877 A28 1.94424 0.00002 0.00074 0.00001 0.00075 1.94498 A29 2.07540 -0.00008 0.00009 -0.00019 -0.00010 2.07530 A30 2.10573 0.00005 -0.00040 0.00024 -0.00016 2.10557 A31 2.09962 0.00006 -0.00061 0.00052 -0.00009 2.09954 A32 2.08516 -0.00004 0.00064 -0.00046 0.00018 2.08534 A33 2.09830 -0.00002 -0.00004 -0.00006 -0.00010 2.09820 A34 2.10993 0.00016 -0.00024 0.00059 0.00035 2.11028 A35 2.07393 -0.00000 -0.00025 0.00010 -0.00015 2.07378 A36 2.08222 -0.00015 0.00032 -0.00051 -0.00020 2.08202 A37 2.01075 0.00008 0.00176 -0.00027 0.00149 2.01224 A38 2.06817 -0.00008 -0.00079 -0.00001 -0.00080 2.06737 A39 2.18345 0.00001 -0.00096 0.00057 -0.00039 2.18306 A40 2.16242 -0.00001 -0.00202 0.00045 -0.00157 2.16085 A41 2.06371 -0.00002 -0.00050 -0.00004 -0.00054 2.06317 A42 2.13210 0.00002 -0.00060 0.00024 -0.00036 2.13174 A43 2.07735 -0.00000 0.00125 -0.00008 0.00116 2.07851 A44 2.18356 -0.00012 0.00032 -0.00062 -0.00031 2.18326 A45 2.03330 0.00006 0.00068 -0.00042 0.00027 2.03357 A46 2.13161 -0.00012 0.00003 -0.00054 -0.00052 2.13110 A47 1.93655 0.00008 -0.00090 0.00085 -0.00005 1.93650 A48 1.94763 0.00005 -0.00029 0.00059 0.00029 1.94792 A49 1.99319 -0.00009 0.00051 -0.00064 -0.00013 1.99305 A50 2.19319 -0.00014 0.00016 -0.00047 -0.00030 2.19288 A51 2.09676 0.00023 -0.00067 0.00110 0.00043 2.09719 A52 1.93239 -0.00014 0.00052 -0.00076 -0.00025 1.93215 A53 2.10002 0.00016 -0.00014 0.00071 0.00056 2.10058 A54 2.25077 -0.00002 -0.00037 0.00006 -0.00032 2.25045 A55 1.99653 0.00005 -0.00043 0.00047 0.00004 1.99657 A56 2.07849 0.00003 -0.00026 0.00022 -0.00004 2.07845 A57 2.20813 -0.00007 0.00069 -0.00069 0.00000 2.20813 A58 2.11665 -0.00006 0.00062 -0.00058 0.00004 2.11670 A59 2.08739 0.00001 -0.00028 0.00019 -0.00009 2.08730 A60 2.07914 0.00005 -0.00035 0.00039 0.00005 2.07919 A61 2.10665 -0.00003 0.00023 -0.00025 -0.00002 2.10663 A62 2.10056 0.00001 -0.00045 0.00030 -0.00015 2.10041 A63 2.07594 0.00002 0.00022 -0.00005 0.00017 2.07611 A64 2.08722 -0.00000 0.00043 -0.00028 0.00015 2.08736 A65 2.10255 -0.00000 0.00036 -0.00023 0.00013 2.10268 A66 2.09341 0.00001 -0.00079 0.00051 -0.00028 2.09313 A67 2.09970 0.00003 -0.00092 0.00066 -0.00027 2.09943 A68 2.09110 -0.00002 0.00039 -0.00032 0.00007 2.09117 A69 2.09239 -0.00001 0.00053 -0.00033 0.00020 2.09258 A70 2.08754 -0.00000 0.00066 -0.00040 0.00026 2.08780 A71 2.09304 -0.00000 -0.00079 0.00047 -0.00032 2.09271 A72 2.10261 0.00000 0.00013 -0.00007 0.00006 2.10267 A73 2.10610 -0.00005 -0.00005 -0.00012 -0.00017 2.10593 A74 2.07805 0.00002 -0.00060 0.00044 -0.00016 2.07789 A75 2.09903 0.00003 0.00065 -0.00032 0.00033 2.09936 A76 3.14198 -0.00004 -0.00049 -0.00002 -0.00052 3.14147 A77 3.14156 0.00000 -0.00001 0.00012 0.00011 3.14167 D1 0.00935 -0.00001 0.00017 -0.00010 0.00007 0.00942 D2 3.13918 -0.00001 0.00032 -0.00082 -0.00050 3.13868 D3 -0.01073 0.00001 -0.00017 0.00022 0.00005 -0.01068 D4 3.12680 0.00000 -0.00039 0.00036 -0.00004 3.12677 D5 -0.89020 -0.00005 -0.00267 -0.00085 -0.00352 -0.89372 D6 1.65678 0.00000 -0.00410 -0.00027 -0.00438 1.65241 D7 2.87727 -0.00008 -0.00336 -0.00075 -0.00411 2.87316 D8 -0.00663 -0.00003 0.00018 -0.00082 -0.00064 -0.00728 D9 3.13427 0.00001 -0.00006 0.00026 0.00020 3.13447 D10 0.00586 0.00001 0.00013 0.00020 0.00033 0.00620 D11 -3.13036 0.00001 0.00210 -0.00115 0.00094 -3.12942 D12 -0.00061 -0.00002 0.00045 -0.00088 -0.00043 -0.00103 D13 3.13220 0.00002 0.00003 0.00078 0.00081 3.13301 D14 0.00458 0.00003 -0.00039 0.00106 0.00067 0.00525 D15 -3.13634 -0.00000 -0.00016 0.00000 -0.00015 -3.13649 D16 -0.00352 0.00001 -0.00038 0.00044 0.00006 -0.00346 D17 3.13298 0.00001 -0.00225 0.00173 -0.00053 3.13245 D18 -3.13517 -0.00003 0.00010 -0.00144 -0.00134 -3.13651 D19 0.00132 -0.00003 -0.00177 -0.00015 -0.00192 -0.00059 D20 -0.83111 0.00003 0.00291 -0.00147 0.00144 -0.82966 D21 -2.98193 -0.00004 0.00390 -0.00249 0.00142 -2.98051 D22 1.22515 -0.00006 0.00344 -0.00236 0.00107 1.22622 D23 2.29965 0.00007 0.00238 0.00058 0.00296 2.30261 D24 0.14882 0.00000 0.00338 -0.00044 0.00293 0.15176 D25 -1.92728 -0.00001 0.00291 -0.00032 0.00259 -1.92469 D26 -0.00515 0.00000 -0.00013 -0.00004 -0.00017 -0.00533 D27 -3.13570 0.00001 -0.00027 0.00065 0.00037 -3.13533 D28 -0.00349 0.00000 -0.00000 0.00022 0.00022 -0.00327 D29 -3.13757 -0.00000 0.00023 -0.00023 0.00001 -3.13756 D30 1.19885 -0.00004 0.00155 -0.00021 0.00134 1.20019 D31 -1.30693 -0.00001 0.00245 -0.00028 0.00217 -1.30476 D32 -2.60932 -0.00009 0.00222 -0.00069 0.00153 -2.60780 D33 -2.97727 0.00002 0.00059 0.00069 0.00128 -2.97598 D34 0.80013 0.00005 0.00149 0.00063 0.00212 0.80225 D35 -0.50226 -0.00003 0.00126 0.00021 0.00148 -0.50078 D36 -0.87476 -0.00000 0.00131 0.00008 0.00139 -0.87336 D37 2.90264 0.00003 0.00222 0.00002 0.00223 2.90487 D38 1.60025 -0.00005 0.00199 -0.00040 0.00159 1.60184 D39 -0.03818 -0.00001 0.00006 -0.00042 -0.00036 -0.03854 D40 -2.56221 -0.00005 -0.00022 -0.00035 -0.00057 -2.56278 D41 2.45862 -0.00004 -0.00138 0.00001 -0.00137 2.45725 D42 -0.06541 -0.00008 -0.00165 0.00008 -0.00157 -0.06698 D43 0.07374 -0.00002 -0.00088 0.00015 -0.00073 0.07301 D44 2.66652 -0.00002 0.00054 -0.00063 -0.00008 2.66643 D45 -2.39409 0.00003 -0.00112 0.00027 -0.00085 -2.39495 D46 0.19868 0.00003 0.00030 -0.00051 -0.00020 0.19848 D47 -2.89129 -0.00002 0.00209 0.00064 0.00273 -2.88857 D48 0.26488 -0.00001 0.00277 0.00061 0.00338 0.26826 D49 -0.29763 0.00004 0.00208 0.00068 0.00275 -0.29488 D50 2.85855 0.00005 0.00276 0.00065 0.00340 2.86195 D51 2.27393 0.00005 0.00265 0.00085 0.00350 2.27743 D52 -0.85307 0.00006 0.00333 0.00082 0.00415 -0.84893 D53 0.09684 -0.00008 -0.00267 -0.00231 -0.00498 0.09186 D54 3.09011 -0.00004 -0.00160 -0.00142 -0.00302 3.08709 D55 -2.45558 -0.00008 -0.00256 -0.00215 -0.00471 -2.46029 D56 0.53769 -0.00004 -0.00149 -0.00125 -0.00274 0.53495 D57 1.26731 -0.00004 -0.00334 -0.00216 -0.00550 1.26181 D58 -2.02261 -0.00001 -0.00227 -0.00126 -0.00353 -2.02614 D59 -0.19653 0.00000 -0.00126 0.00030 -0.00096 -0.19749 D60 -2.55097 -0.00004 0.00035 -0.00113 -0.00078 -2.55175 D61 2.32135 0.00000 -0.00023 0.00039 0.00016 2.32151 D62 -0.03309 -0.00003 0.00137 -0.00104 0.00034 -0.03275 D63 3.13723 -0.00002 0.00084 -0.00162 -0.00078 3.13645 D64 -0.20436 -0.00001 -0.00019 -0.00059 -0.00078 -0.20515 D65 -0.01906 -0.00003 0.00016 -0.00159 -0.00143 -0.02050 D66 2.92254 -0.00002 -0.00088 -0.00056 -0.00144 2.92110 D67 -2.82892 0.00004 -0.00255 0.00186 -0.00069 -2.82961 D68 0.51924 -0.00000 -0.00256 0.00041 -0.00214 0.51709 D69 0.50852 0.00001 -0.00154 0.00080 -0.00074 0.50778 D70 -2.42650 -0.00003 -0.00154 -0.00065 -0.00220 -2.42870 D71 -0.27041 -0.00005 0.00202 -0.00151 0.00052 -0.26990 D72 2.64903 -0.00002 0.00208 -0.00004 0.00205 2.65108 D73 2.72468 0.00007 0.00075 0.00258 0.00333 2.72801 D74 -0.26252 0.00004 -0.00038 0.00168 0.00129 -0.26122 D75 -0.13187 0.00004 0.00355 0.00009 0.00364 -0.12823 D76 2.99732 0.00003 0.00371 -0.00068 0.00303 3.00035 D77 1.18566 -0.00002 0.00378 -0.00045 0.00333 1.18899 D78 -1.96834 -0.00003 0.00394 -0.00122 0.00272 -1.96562 D79 -2.74744 0.00003 0.00193 0.00108 0.00301 -2.74442 D80 0.38176 0.00002 0.00209 0.00031 0.00240 0.38415 D81 0.01046 -0.00001 0.00014 -0.00030 -0.00016 0.01030 D82 -3.13930 -0.00000 -0.00012 0.00019 0.00007 -3.13923 D83 -3.12663 -0.00001 0.00039 -0.00045 -0.00006 -3.12669 D84 0.00679 0.00000 0.00013 0.00004 0.00016 0.00696 D85 -3.01545 0.00000 -0.00019 0.00002 -0.00017 -3.01562 D86 0.12691 0.00000 -0.00013 0.00012 -0.00000 0.12691 D87 0.13465 -0.00001 0.00008 -0.00049 -0.00041 0.13425 D88 -3.00617 -0.00001 0.00014 -0.00039 -0.00024 -3.00641 D89 -3.13354 0.00000 -0.00005 0.00014 0.00008 -3.13346 D90 0.01726 -0.00000 0.00016 -0.00015 0.00001 0.01727 D91 0.00728 -0.00000 -0.00011 0.00003 -0.00008 0.00720 D92 -3.12510 -0.00000 0.00010 -0.00025 -0.00016 -3.12526 D93 3.13508 -0.00000 -0.00001 -0.00009 -0.00010 3.13498 D94 -0.00507 -0.00000 -0.00003 -0.00010 -0.00013 -0.00520 D95 -0.00575 0.00000 0.00005 0.00001 0.00006 -0.00569 D96 3.13728 0.00000 0.00003 0.00000 0.00003 3.13731 D97 -0.00380 0.00000 0.00006 0.00002 0.00008 -0.00372 D98 -3.14086 -0.00000 0.00016 -0.00017 -0.00001 -3.14086 D99 3.12871 0.00001 -0.00015 0.00030 0.00015 3.12886 D100 -0.00835 0.00000 -0.00005 0.00011 0.00007 -0.00828 D101 -0.00128 -0.00000 0.00006 -0.00011 -0.00006 -0.00133 D102 -3.14041 -0.00000 -0.00006 -0.00003 -0.00009 -3.14050 D103 3.13580 0.00000 -0.00004 0.00007 0.00003 3.13583 D104 -0.00333 0.00000 -0.00016 0.00015 -0.00000 -0.00333 D105 0.00278 0.00000 -0.00012 0.00016 0.00004 0.00282 D106 -3.14006 -0.00000 -0.00007 0.00003 -0.00004 -3.14010 D107 -3.14127 0.00000 -0.00000 0.00008 0.00007 -3.14120 D108 -0.00092 -0.00000 0.00005 -0.00005 -0.00001 -0.00093 D109 0.00078 -0.00000 0.00007 -0.00011 -0.00004 0.00074 D110 3.14092 -0.00000 0.00009 -0.00010 -0.00001 3.14091 D111 -3.13956 0.00000 0.00002 0.00002 0.00004 -3.13952 D112 0.00058 0.00000 0.00004 0.00003 0.00007 0.00064 Item Value Threshold Converged? Maximum Force 0.000372 0.000002 NO RMS Force 0.000087 0.000001 NO Maximum Displacement 0.020643 0.000006 NO RMS Displacement 0.003749 0.000004 NO Predicted change in Energy=-4.041015D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.609211 5.316577 7.278396 2 9 0 -1.121634 7.950142 3.844891 3 9 0 3.880450 9.616160 3.848177 4 8 0 3.106004 5.628253 4.900527 5 1 0 3.258714 5.386562 3.965134 6 7 0 5.286649 7.429446 0.957449 7 7 0 4.371758 6.033701 2.468020 8 7 0 4.961256 7.077621 3.089312 9 7 0 2.046523 7.544849 8.475590 10 7 0 -0.365731 9.397688 15.459578 11 6 0 4.589905 6.291069 1.190803 12 6 0 5.497999 7.898950 2.175033 13 6 0 4.933789 7.176744 4.540540 14 6 0 3.530302 6.931057 5.058784 15 6 0 2.415504 8.009651 4.916549 16 6 0 1.055802 7.520587 4.581332 17 6 0 0.110489 8.379943 4.157049 18 6 0 0.345436 9.810653 4.273551 19 6 0 1.634421 10.187853 4.213164 20 6 0 2.659135 9.349597 4.355703 21 6 0 3.061387 7.583985 6.290687 22 6 0 2.277774 6.924974 7.355964 23 6 0 0.977572 5.535352 8.857011 24 6 0 1.309886 6.769867 9.344148 25 6 0 0.949652 7.318295 10.665293 26 6 0 0.333513 6.522280 11.639991 27 6 0 -0.008474 7.052393 12.873821 28 6 0 0.269115 8.396563 13.149848 29 6 0 0.889326 9.200862 12.187913 30 6 0 1.225619 8.660195 10.955681 31 6 0 -0.082595 8.951266 14.429397 32 1 0 4.233924 5.635114 0.409659 33 1 0 6.016604 8.808991 2.439905 34 1 0 0.824965 6.468533 4.694109 35 1 0 -0.478425 10.447295 4.590618 36 1 0 3.687608 8.376925 6.687432 37 1 0 0.401388 4.752320 9.327760 38 1 0 0.124493 5.476635 11.441617 39 1 0 -0.484455 6.433001 13.625519 40 1 0 1.102662 10.240696 12.408820 41 1 0 1.705732 9.273580 10.202536 42 1 0 5.312096 8.157158 4.819576 43 1 0 5.579652 6.402617 4.964113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.116848 0.000000 3 F 5.950742 5.272235 0.000000 4 O 2.826975 4.937455 4.196500 0.000000 5 H 3.701819 5.076795 4.276650 0.978108 0.000000 6 N 7.611972 7.048015 3.887855 4.852563 4.163179 7 N 5.593357 5.978785 3.870430 2.771933 1.974590 8 N 5.646760 6.191424 2.861502 2.970375 2.554485 9 N 2.567043 5.625376 5.391342 4.192484 5.145078 10 N 9.353481 11.728928 12.365372 11.736914 12.702283 11 C 6.847843 6.512939 4.315228 4.050104 3.207354 12 C 6.916330 6.827194 2.892177 4.278554 3.811949 13 C 4.691364 6.144121 2.745841 2.422440 2.518277 14 C 3.350196 4.914527 2.966134 1.379265 1.911883 15 C 3.671658 3.696395 2.422469 2.479537 2.914925 16 C 3.526765 2.338394 3.592712 2.808228 3.128352 17 C 4.623114 1.341751 3.979478 4.134933 4.348389 18 C 5.551841 2.407809 3.565823 5.050377 5.306119 19 C 5.755485 3.569148 2.346208 4.840246 5.074667 20 C 5.090159 4.063695 1.349166 3.787470 4.027120 21 C 2.868017 4.859388 3.281227 2.399880 3.205590 22 C 1.743541 4.993454 4.702725 2.897693 3.850543 23 C 1.714310 5.946363 7.082945 4.493620 5.399649 24 C 2.543419 6.127575 6.701856 4.926976 5.886022 25 C 3.989106 7.155931 7.768065 6.382682 7.345440 26 C 4.701557 8.057284 9.103033 7.342095 8.291567 27 C 6.077726 9.141480 10.156716 8.677648 9.634014 28 C 6.764327 9.418901 10.052375 9.152201 10.117153 29 C 6.301529 8.672616 8.869638 8.413275 9.368937 30 C 4.984912 7.521775 7.647130 7.028044 7.982349 31 C 8.198170 10.682398 11.318570 10.583428 11.548691 32 H 7.360036 6.770685 5.272293 4.630350 3.695161 33 H 7.418427 7.325711 2.682891 4.964207 4.652451 34 H 2.936083 2.589514 4.467566 2.439635 2.761377 35 H 6.156837 2.684325 4.499089 6.013930 6.322062 36 H 3.746291 5.602766 3.103911 3.329639 4.066587 37 H 2.444814 6.527443 8.110896 5.261425 6.109364 38 H 4.422942 8.085872 9.428850 7.190150 8.107358 39 H 6.776121 9.918085 11.170555 9.469134 10.412943 40 H 7.129151 9.139750 9.021683 9.036730 9.975321 41 H 4.921157 7.082735 6.724926 6.584867 7.511714 42 H 5.275040 6.510433 2.263164 3.356897 3.552837 43 H 4.722265 6.968122 3.802560 2.592801 2.723432 6 7 8 9 10 6 N 0.000000 7 N 2.250989 0.000000 8 N 2.185063 1.350289 0.000000 9 N 8.187440 6.616735 6.142146 0.000000 10 N 15.688694 14.231683 13.666857 7.617616 0.000000 11 C 1.354920 1.321026 2.088277 7.817217 15.421004 12 C 1.321973 2.198502 1.341111 7.192711 14.598242 13 C 3.609280 2.432645 1.454868 4.894531 12.338675 14 C 4.489331 2.867987 2.438838 3.775302 11.377164 15 C 4.924893 3.704942 3.269300 3.608180 10.991696 16 C 5.571435 4.203865 4.204154 4.018379 11.130162 17 C 6.159019 5.149378 5.134788 4.805768 11.358246 18 C 6.409544 5.808320 5.493421 5.068008 11.216216 19 C 5.616694 5.272146 4.690886 5.032254 11.450188 20 C 4.705203 4.182295 3.473526 4.539370 11.508613 21 C 5.780925 4.328191 3.756955 2.409415 9.955060 22 C 7.088639 5.391765 5.042687 1.300494 8.875303 23 C 9.195587 7.251763 7.177373 2.307860 7.766337 24 C 9.305181 7.562945 7.249151 1.377543 6.863790 25 C 10.633161 8.975315 8.575918 2.459523 5.388810 26 C 11.809877 10.033503 9.738507 3.740786 4.831786 27 C 13.045321 11.335998 10.974309 4.879545 3.509156 28 C 13.219892 11.684016 11.179006 5.072798 2.596177 29 C 12.190064 10.799748 10.191825 4.226443 3.509659 30 C 10.861461 9.425340 8.850948 2.840551 4.833362 31 C 14.582116 13.093051 12.551833 6.477575 1.157900 32 H 2.151263 2.101124 3.128958 8.572693 16.180663 33 H 2.152592 3.226227 2.129115 7.334105 14.511810 34 H 5.898525 4.210023 4.478311 4.117070 11.220206 35 H 7.452745 6.892715 6.572576 5.467410 10.920104 36 H 6.023898 4.874648 4.031977 2.565739 9.717101 37 H 10.054595 8.028811 8.069551 3.351251 7.730919 38 H 11.848168 9.943592 9.783580 4.095000 5.635511 39 H 13.956308 12.175058 11.877835 5.844983 3.488156 40 H 12.511705 11.278533 10.571047 4.860943 3.489121 41 H 10.084414 8.799275 8.125184 2.467183 5.651801 42 H 3.930170 3.305014 2.069373 4.940175 12.123790 43 H 4.146515 2.797425 2.086367 5.110593 12.428709 11 12 13 14 15 11 C 0.000000 12 C 2.092516 0.000000 13 C 3.481869 2.536835 0.000000 14 C 4.061234 3.622798 1.516152 0.000000 15 C 4.643568 4.126735 2.678970 1.557681 0.000000 16 C 5.049484 5.066216 3.893415 2.588176 1.483355 17 C 5.764303 5.760644 4.985878 3.821978 2.455005 18 C 6.317145 5.882796 5.297334 4.364864 2.818197 19 C 5.749302 4.931561 4.478815 3.862144 2.418555 20 C 4.806148 3.862493 3.151112 2.665069 1.472875 21 C 5.478761 4.793213 2.595140 1.470980 1.576900 22 C 6.614907 6.177420 3.878713 2.616467 2.673245 23 C 8.508279 8.406526 6.080933 4.784449 4.870016 24 C 8.801410 8.379220 6.030993 4.829138 4.728963 25 C 10.201598 9.649307 7.307940 6.184064 5.972835 26 C 11.285206 10.869800 8.484873 7.327949 7.193861 27 C 12.578459 12.062419 9.689428 8.579771 8.373183 28 C 12.888797 12.166980 9.867489 8.845811 8.517271 29 C 11.962341 11.099216 8.884653 7.934182 7.524689 30 C 10.596415 9.794513 7.556797 6.563145 6.189519 31 C 14.288782 13.506289 11.229539 10.244153 9.880356 32 H 1.080364 3.136779 4.464371 4.877388 5.408986 33 H 3.152088 1.080409 2.872174 4.070241 4.443042 34 H 5.145816 5.498098 4.172240 2.768712 2.225834 35 H 7.383829 6.931578 6.323850 5.352850 3.797785 36 H 5.947930 4.885460 2.757273 2.183524 2.211146 37 H 9.280167 9.329428 7.024099 5.723736 5.841717 38 H 11.210816 10.982338 8.581641 7.379393 7.364877 39 H 13.430988 13.002015 10.604121 9.473927 9.313525 40 H 12.393722 11.381264 9.272281 8.418443 7.926869 41 H 9.920945 8.983969 6.846552 5.939247 5.481145 42 H 4.143892 2.663614 1.087286 2.176082 2.901966 43 H 3.902552 3.166172 1.093538 2.118502 3.549177 16 17 18 19 20 16 C 0.000000 17 C 1.346152 0.000000 18 C 2.417385 1.454546 0.000000 19 C 2.754026 2.365177 1.344399 0.000000 20 C 2.442717 2.734098 2.360619 1.331551 0.000000 21 C 2.635961 3.727434 4.050096 3.623874 2.650162 22 C 3.089750 4.128816 4.643527 4.575749 3.876313 23 C 4.714734 5.561760 6.299676 6.606251 6.134974 24 C 4.828308 5.562094 5.990618 6.173731 5.775817 25 C 6.088249 6.647445 6.887038 7.094593 6.845396 26 C 7.165402 7.713305 8.067093 8.383708 8.152490 27 C 8.373606 8.818087 9.038689 9.356132 9.216920 28 C 8.649028 8.994213 8.988555 9.216133 9.162830 29 C 7.791734 8.110195 7.956430 8.070064 8.031055 30 C 6.477644 6.895175 6.837334 6.925489 6.788958 31 C 10.016346 10.290035 10.201126 10.433059 10.447730 32 H 5.572999 6.211259 6.890946 6.476998 5.643458 33 H 5.554750 6.165619 6.043817 4.924350 3.903221 34 H 1.082969 2.110070 3.402438 3.836649 3.432089 35 H 3.304476 2.192886 1.088390 2.161921 3.332328 36 H 3.477841 4.381624 4.364918 3.690128 2.727784 37 H 5.533547 6.323015 7.150867 7.564687 7.138188 38 H 7.218628 7.841832 8.379362 8.759338 8.463712 39 H 9.238645 9.684857 9.977804 10.352825 10.213627 40 H 8.286783 8.516956 8.181744 8.213060 8.250416 41 H 5.923962 6.315955 6.106694 6.059171 5.924543 42 H 4.310223 5.248361 5.263069 4.244614 2.945384 43 H 4.675639 5.871364 6.283996 5.518767 4.193361 21 22 23 24 25 21 C 0.000000 22 C 1.477552 0.000000 23 C 3.889114 2.423782 0.000000 24 C 3.613055 2.216696 1.368124 0.000000 25 C 4.864894 3.587516 2.539596 1.475115 0.000000 26 C 6.097833 4.721779 3.022220 2.507089 1.401179 27 C 7.283151 5.974103 4.405504 3.778424 2.422046 28 C 7.450178 6.306297 5.207388 4.267633 2.792634 29 C 6.489176 5.518621 4.953651 3.764785 2.421997 30 C 5.127420 4.132309 3.772345 2.485453 1.400421 31 C 8.831347 7.727267 6.621473 5.705897 4.230911 32 H 6.305508 7.330854 9.053814 9.469042 10.899430 33 H 5.006243 6.457244 8.791348 8.601150 9.775131 34 H 2.965617 3.066670 4.268943 4.684956 6.032635 35 H 4.859944 5.258377 6.667026 6.270374 6.980811 36 H 1.085501 2.131367 4.486190 3.910797 4.943731 37 H 4.931301 3.482704 1.080153 2.212721 2.945134 38 H 6.292722 4.840131 2.722385 2.734407 2.162239 39 H 8.227850 6.868717 5.067738 4.654382 3.406369 40 H 6.951710 6.156806 5.896716 4.634848 3.406425 41 H 4.471587 3.734455 4.039184 2.676211 2.146845 42 H 2.749251 4.142300 6.477874 6.197904 7.342140 43 H 3.081734 4.110499 6.089823 6.127845 7.401271 26 27 28 29 30 26 C 0.000000 27 C 1.385753 0.000000 28 C 2.407644 1.400013 0.000000 29 C 2.789973 2.427434 1.398885 0.000000 30 C 2.415536 2.790569 2.408064 1.387015 0.000000 31 C 3.722083 2.455815 1.438277 2.455847 3.723286 32 H 11.921435 13.242430 13.625628 12.752575 11.376273 33 H 11.052970 12.175951 12.161686 11.021170 9.772108 34 H 6.963454 8.242767 8.690557 7.976645 6.646141 35 H 8.109171 8.964244 8.833161 7.819413 6.827263 36 H 6.262387 7.327128 7.310902 6.226117 4.935542 37 H 2.912693 4.246513 5.282647 5.311129 4.312884 38 H 1.084627 2.133519 3.385993 3.874506 3.403479 39 H 2.149271 1.084092 2.156317 3.408085 3.874633 40 H 3.874185 3.408243 2.155169 1.084236 2.150516 41 H 3.393953 3.874008 3.394065 2.147912 1.083502 42 H 8.600998 9.715957 9.740760 8.656939 7.389460 43 H 8.491386 9.706330 9.959110 9.056082 7.742941 31 32 33 34 35 31 C 0.000000 32 H 15.039357 0.000000 33 H 13.452449 4.168134 0.000000 34 H 10.087788 5.538240 6.124728 0.000000 35 H 9.959737 7.927405 7.035269 4.188089 0.000000 36 H 8.630314 6.872149 4.863372 3.976182 5.102832 37 H 6.625110 9.746804 9.768816 4.959388 7.459714 38 H 4.587240 11.773557 11.262876 6.855902 8.485704 39 H 2.673830 14.055557 13.153975 9.026956 9.886558 40 H 2.673985 13.228608 11.206064 8.592037 7.979148 41 H 4.600909 10.748517 8.891450 6.243942 6.135289 42 H 11.049071 5.193316 2.565941 4.795992 6.231154 43 H 11.320259 4.810727 3.514711 4.762804 7.293780 36 37 38 39 40 36 H 0.000000 37 H 5.559526 0.000000 38 H 6.611334 2.251598 0.000000 39 H 8.325983 4.698951 2.460667 0.000000 40 H 6.549036 6.333008 4.958687 4.300911 0.000000 41 H 4.133736 4.786266 4.295630 4.958087 2.483284 42 H 2.485185 7.485432 8.828808 10.682572 8.925082 43 H 3.232268 6.969886 8.519053 10.573281 9.497261 41 42 43 41 H 0.000000 42 H 6.574839 0.000000 43 H 7.119744 1.780700 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): 0.3269315 0.0637523 0.0618311 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 2865.7984628578 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.004425 -0.000954 0.000704 Rot= 1.000000 0.000012 0.000045 -0.000090 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1754. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2344 1833. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1754. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2497 1726. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22194901 A.U. after 9 cycles NFock= 9 Conv=0.99D-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 -0.000055458 -0.000043671 0.000041583 2 9 0.000155908 0.000066521 0.000017515 3 9 0.000120496 0.000038453 0.000025430 4 8 0.000004029 -0.000200011 -0.000216670 5 1 -0.000037456 0.000049374 0.000151063 6 7 0.000022344 0.000134008 0.000052104 7 7 -0.000067944 -0.000108555 -0.000035697 8 7 -0.000038662 0.000139836 0.000039424 9 7 0.000048784 0.000060788 -0.000112589 10 7 -0.000027722 0.000041803 0.000095553 11 6 0.000006321 -0.000116760 0.000067199 12 6 0.000063004 0.000057294 -0.000187464 13 6 0.000205685 -0.000064377 -0.000028489 14 6 0.000008976 0.000262769 0.000082679 15 6 -0.000099930 -0.000127779 0.000113605 16 6 0.000197581 0.000085328 0.000054721 17 6 -0.000346143 -0.000099309 -0.000155113 18 6 -0.000015233 0.000031162 0.000119527 19 6 0.000128204 -0.000055905 -0.000195427 20 6 -0.000200639 0.000042014 0.000087945 21 6 0.000048685 0.000002191 -0.000172201 22 6 0.000025791 0.000159486 0.000028056 23 6 -0.000022671 -0.000113571 -0.000005896 24 6 -0.000067862 -0.000093048 0.000058431 25 6 -0.000020780 -0.000090203 -0.000036602 26 6 -0.000049597 -0.000100011 0.000075186 27 6 -0.000036161 -0.000135476 0.000001108 28 6 -0.000017203 0.000073555 0.000077900 29 6 0.000068855 0.000059114 -0.000118332 30 6 0.000028053 0.000236188 0.000108731 31 6 0.000064984 -0.000112692 -0.000219248 32 1 -0.000007754 0.000008841 0.000043732 33 1 -0.000006906 -0.000043448 0.000024723 34 1 0.000000661 0.000016769 0.000049533 35 1 -0.000017505 -0.000026832 0.000034859 36 1 0.000011841 -0.000051399 -0.000019809 37 1 0.000007971 0.000035049 0.000027037 38 1 -0.000001426 0.000036680 0.000018468 39 1 0.000005161 -0.000015656 -0.000024036 40 1 0.000006172 -0.000001677 -0.000013796 41 1 -0.000020758 -0.000012391 0.000046605 42 1 0.000031968 -0.000062385 0.000014989 43 1 -0.000103664 0.000037932 -0.000016335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346143 RMS 0.000094375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194628 RMS 0.000051576 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= -4.30D-06 DEPred=-4.04D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 5.0454D-01 6.0288D-02 Trust test= 1.06D+00 RLast= 2.01D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00278 0.00982 0.01062 0.01103 0.01142 Eigenvalues --- 0.01441 0.01574 0.01579 0.01633 0.01720 Eigenvalues --- 0.01775 0.01789 0.01852 0.01918 0.02060 Eigenvalues --- 0.02091 0.02100 0.02120 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02314 0.02331 0.02381 0.02488 0.02505 Eigenvalues --- 0.02531 0.02576 0.02661 0.02762 0.02924 Eigenvalues --- 0.03441 0.04679 0.05636 0.05762 0.06695 Eigenvalues --- 0.07414 0.09144 0.09234 0.11192 0.12746 Eigenvalues --- 0.13636 0.15617 0.15802 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16234 Eigenvalues --- 0.16335 0.17886 0.18028 0.20593 0.21123 Eigenvalues --- 0.21959 0.22376 0.22990 0.23169 0.23311 Eigenvalues --- 0.23781 0.24256 0.24488 0.24504 0.24690 Eigenvalues --- 0.24951 0.24997 0.25257 0.25846 0.26346 Eigenvalues --- 0.29128 0.30143 0.30517 0.31426 0.32368 Eigenvalues --- 0.33162 0.33441 0.34008 0.34487 0.34956 Eigenvalues --- 0.35056 0.35121 0.35147 0.35240 0.35292 Eigenvalues --- 0.35398 0.35437 0.35535 0.35606 0.35687 Eigenvalues --- 0.35917 0.35944 0.36577 0.39636 0.41280 Eigenvalues --- 0.42012 0.42492 0.43576 0.45734 0.46395 Eigenvalues --- 0.46749 0.47679 0.47941 0.48571 0.49109 Eigenvalues --- 0.49816 0.51320 0.52193 0.53143 0.54332 Eigenvalues --- 0.54850 0.56755 0.58228 0.58992 0.60404 Eigenvalues --- 0.62461 0.64854 1.30226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.44359310D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73859 -0.34768 -0.25968 -0.18849 -0.06734 RFO-DIIS coefs: 0.03325 0.08378 0.00757 Iteration 1 RMS(Cart)= 0.00392166 RMS(Int)= 0.00000446 Iteration 2 RMS(Cart)= 0.00000710 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 3.29481 0.00012 -0.00015 0.00034 0.00019 3.29500 R2 3.23958 -0.00002 0.00026 -0.00021 0.00005 3.23962 R3 2.53554 -0.00017 -0.00079 0.00028 -0.00051 2.53504 R4 2.54955 0.00011 0.00081 -0.00032 0.00049 2.55004 R5 1.84836 -0.00016 0.00127 -0.00098 0.00029 1.84865 R6 2.60643 0.00016 -0.00007 0.00020 0.00013 2.60656 R7 2.56043 0.00013 -0.00047 0.00042 -0.00005 2.56038 R8 2.49817 -0.00007 -0.00065 0.00026 -0.00039 2.49777 R9 2.55168 0.00007 0.00072 -0.00044 0.00028 2.55195 R10 2.49638 -0.00007 0.00002 -0.00008 -0.00005 2.49632 R11 2.53433 0.00008 0.00048 -0.00014 0.00033 2.53466 R12 2.74930 -0.00001 -0.00044 0.00028 -0.00016 2.74915 R13 2.45758 -0.00002 -0.00039 0.00022 -0.00017 2.45741 R14 2.60318 0.00017 0.00005 0.00018 0.00023 2.60341 R15 2.18811 0.00011 -0.00016 0.00016 -0.00000 2.18811 R16 2.04159 -0.00003 0.00016 -0.00019 -0.00003 2.04157 R17 2.04168 -0.00004 0.00015 -0.00017 -0.00002 2.04166 R18 2.86511 0.00010 0.00037 0.00003 0.00040 2.86552 R19 2.05467 -0.00004 0.00005 -0.00012 -0.00007 2.05460 R20 2.06649 -0.00009 0.00020 -0.00032 -0.00012 2.06637 R21 2.94359 0.00003 0.00013 0.00033 0.00046 2.94405 R22 2.77975 -0.00004 -0.00033 -0.00008 -0.00041 2.77934 R23 2.80314 -0.00009 -0.00044 -0.00016 -0.00060 2.80253 R24 2.78333 0.00001 -0.00007 -0.00024 -0.00031 2.78302 R25 2.97991 -0.00011 0.00069 -0.00033 0.00036 2.98027 R26 2.54386 0.00010 0.00031 -0.00001 0.00030 2.54416 R27 2.04652 -0.00001 0.00009 -0.00009 -0.00000 2.04651 R28 2.74869 0.00002 -0.00061 0.00011 -0.00050 2.74819 R29 2.54055 0.00009 0.00018 0.00029 0.00047 2.54102 R30 2.05676 0.00001 0.00028 -0.00012 0.00015 2.05691 R31 2.51627 -0.00005 0.00006 0.00017 0.00023 2.51649 R32 2.79217 0.00006 -0.00006 0.00018 0.00011 2.79228 R33 2.05130 -0.00004 0.00015 -0.00017 -0.00002 2.05128 R34 2.58538 0.00001 -0.00009 0.00009 -0.00000 2.58538 R35 2.04119 -0.00002 0.00017 -0.00015 0.00002 2.04121 R36 2.78756 0.00001 -0.00016 0.00013 -0.00003 2.78754 R37 2.64784 0.00008 -0.00020 0.00026 0.00005 2.64790 R38 2.64641 0.00019 0.00013 0.00023 0.00036 2.64677 R39 2.61869 -0.00008 -0.00027 0.00004 -0.00022 2.61847 R40 2.04965 -0.00004 0.00025 -0.00024 0.00001 2.04966 R41 2.64564 0.00011 0.00008 0.00012 0.00020 2.64584 R42 2.04864 -0.00001 0.00017 -0.00013 0.00004 2.04868 R43 2.64351 0.00008 0.00000 0.00011 0.00012 2.64363 R44 2.71795 -0.00015 0.00006 -0.00030 -0.00025 2.71770 R45 2.62108 -0.00014 -0.00024 -0.00006 -0.00031 2.62077 R46 2.04891 -0.00000 0.00021 -0.00013 0.00008 2.04899 R47 2.04752 -0.00005 0.00007 -0.00014 -0.00007 2.04745 A1 1.55339 0.00007 0.00012 0.00005 0.00017 1.55355 A2 1.87036 -0.00001 -0.00062 0.00016 -0.00046 1.86990 A3 1.79464 0.00001 0.00141 -0.00108 0.00033 1.79497 A4 1.79481 -0.00004 0.00070 -0.00071 -0.00001 1.79480 A5 1.91189 0.00003 -0.00051 0.00044 -0.00008 1.91182 A6 2.09832 -0.00016 -0.00014 -0.00029 -0.00043 2.09790 A7 2.27294 0.00013 0.00066 -0.00015 0.00051 2.27345 A8 1.94955 -0.00000 0.00028 -0.00019 0.00009 1.94964 A9 1.99887 0.00003 -0.00111 0.00101 -0.00010 1.99877 A10 2.15921 0.00001 0.00049 -0.00032 0.00017 2.15938 A11 2.12511 -0.00005 0.00062 -0.00069 -0.00007 2.12504 A12 1.92454 -0.00003 -0.00050 0.00036 -0.00014 1.92439 A13 2.21641 0.00005 0.00001 0.00009 0.00010 2.21651 A14 2.14222 -0.00002 0.00048 -0.00044 0.00004 2.14226 A15 1.92559 -0.00011 -0.00064 0.00002 -0.00062 1.92497 A16 1.88689 0.00005 0.00004 0.00024 0.00028 1.88717 A17 1.90391 0.00004 0.00014 0.00010 0.00024 1.90416 A18 1.96111 0.00007 0.00011 0.00034 0.00045 1.96156 A19 1.87509 -0.00004 -0.00010 -0.00044 -0.00054 1.87455 A20 1.91073 -0.00002 0.00046 -0.00027 0.00019 1.91092 A21 1.98080 -0.00009 -0.00084 0.00013 -0.00070 1.98009 A22 2.00800 -0.00006 -0.00018 -0.00010 -0.00029 2.00772 A23 2.00126 0.00001 0.00048 -0.00011 0.00037 2.00164 A24 2.11657 0.00014 0.00023 0.00000 0.00023 2.11680 A25 2.10531 0.00008 0.00063 0.00012 0.00075 2.10606 A26 2.03572 0.00000 -0.00097 0.00019 -0.00078 2.03494 A27 2.14877 0.00001 0.00009 -0.00017 -0.00009 2.14869 A28 1.94498 -0.00001 0.00077 -0.00018 0.00059 1.94558 A29 2.07530 -0.00001 -0.00021 0.00019 -0.00003 2.07528 A30 2.10557 0.00002 -0.00003 0.00012 0.00009 2.10566 A31 2.09954 0.00009 -0.00013 0.00033 0.00019 2.09973 A32 2.08534 -0.00006 0.00027 -0.00030 -0.00003 2.08531 A33 2.09820 -0.00003 -0.00014 -0.00002 -0.00016 2.09804 A34 2.11028 0.00007 0.00047 -0.00017 0.00030 2.11058 A35 2.07378 0.00004 -0.00016 0.00015 -0.00000 2.07378 A36 2.08202 -0.00011 -0.00033 -0.00007 -0.00040 2.08162 A37 2.01224 0.00001 0.00156 -0.00037 0.00119 2.01343 A38 2.06737 -0.00003 -0.00082 0.00010 -0.00072 2.06665 A39 2.18306 0.00003 -0.00043 0.00016 -0.00027 2.18279 A40 2.16085 0.00001 -0.00142 0.00007 -0.00135 2.15950 A41 2.06317 -0.00002 -0.00038 -0.00019 -0.00056 2.06262 A42 2.13174 0.00001 -0.00040 0.00000 -0.00040 2.13135 A43 2.07851 0.00001 0.00094 0.00021 0.00115 2.07966 A44 2.18326 -0.00001 -0.00016 0.00036 0.00020 2.18346 A45 2.03357 -0.00001 0.00050 -0.00059 -0.00009 2.03348 A46 2.13110 -0.00010 -0.00037 -0.00028 -0.00065 2.13045 A47 1.93650 0.00006 -0.00007 0.00008 0.00001 1.93651 A48 1.94792 0.00002 0.00001 0.00017 0.00017 1.94809 A49 1.99305 -0.00006 -0.00015 -0.00001 -0.00016 1.99289 A50 2.19288 -0.00001 -0.00012 0.00002 -0.00010 2.19278 A51 2.09719 0.00007 0.00026 -0.00001 0.00025 2.09744 A52 1.93215 -0.00004 -0.00019 0.00002 -0.00017 1.93198 A53 2.10058 0.00007 0.00068 -0.00018 0.00050 2.10108 A54 2.25045 -0.00002 -0.00049 0.00016 -0.00033 2.25011 A55 1.99657 0.00003 -0.00007 0.00015 0.00008 1.99665 A56 2.07845 0.00002 -0.00010 0.00011 0.00001 2.07846 A57 2.20813 -0.00006 0.00018 -0.00026 -0.00008 2.20805 A58 2.11670 -0.00006 0.00022 -0.00031 -0.00009 2.11661 A59 2.08730 0.00003 -0.00017 0.00016 -0.00001 2.08729 A60 2.07919 0.00004 -0.00005 0.00015 0.00010 2.07929 A61 2.10663 -0.00003 0.00005 -0.00010 -0.00006 2.10657 A62 2.10041 0.00003 -0.00031 0.00029 -0.00002 2.10039 A63 2.07611 -0.00000 0.00026 -0.00019 0.00007 2.07618 A64 2.08736 -0.00004 0.00030 -0.00030 0.00001 2.08737 A65 2.10268 -0.00001 0.00025 -0.00020 0.00005 2.10273 A66 2.09313 0.00004 -0.00055 0.00050 -0.00005 2.09308 A67 2.09943 0.00008 -0.00059 0.00060 0.00001 2.09944 A68 2.09117 -0.00005 0.00021 -0.00026 -0.00006 2.09111 A69 2.09258 -0.00003 0.00038 -0.00033 0.00005 2.09263 A70 2.08780 -0.00004 0.00050 -0.00044 0.00006 2.08786 A71 2.09271 0.00004 -0.00061 0.00051 -0.00010 2.09262 A72 2.10267 0.00000 0.00011 -0.00007 0.00004 2.10271 A73 2.10593 -0.00001 -0.00021 0.00009 -0.00012 2.10581 A74 2.07789 0.00003 -0.00037 0.00033 -0.00003 2.07786 A75 2.09936 -0.00001 0.00058 -0.00043 0.00015 2.09951 A76 3.14147 0.00001 -0.00122 0.00067 -0.00055 3.14092 A77 3.14167 -0.00001 0.00008 -0.00037 -0.00029 3.14138 D1 0.00942 -0.00001 -0.00000 -0.00046 -0.00047 0.00895 D2 3.13868 -0.00001 -0.00017 -0.00052 -0.00068 3.13800 D3 -0.01068 0.00001 0.00007 0.00042 0.00048 -0.01020 D4 3.12677 0.00001 -0.00006 0.00021 0.00015 3.12692 D5 -0.89372 -0.00001 -0.00324 0.00075 -0.00249 -0.89621 D6 1.65241 0.00003 -0.00433 0.00080 -0.00353 1.64888 D7 2.87316 -0.00004 -0.00387 0.00051 -0.00336 2.86981 D8 -0.00728 0.00003 -0.00023 0.00106 0.00083 -0.00645 D9 3.13447 -0.00000 0.00032 -0.00036 -0.00004 3.13443 D10 0.00620 -0.00002 -0.00004 -0.00066 -0.00070 0.00550 D11 -3.12942 -0.00002 0.00172 -0.00181 -0.00009 -3.12950 D12 -0.00103 0.00000 -0.00040 0.00053 0.00013 -0.00090 D13 3.13301 0.00002 0.00061 0.00070 0.00131 3.13432 D14 0.00525 -0.00002 0.00039 -0.00100 -0.00061 0.00464 D15 -3.13649 0.00001 -0.00014 0.00039 0.00024 -3.13625 D16 -0.00346 0.00001 0.00029 0.00009 0.00038 -0.00308 D17 3.13245 0.00001 -0.00138 0.00118 -0.00020 3.13225 D18 -3.13651 -0.00001 -0.00084 -0.00011 -0.00095 -3.13746 D19 -0.00059 -0.00001 -0.00252 0.00099 -0.00153 -0.00212 D20 -0.82966 0.00003 0.00118 0.00014 0.00132 -0.82834 D21 -2.98051 -0.00002 0.00143 -0.00045 0.00098 -2.97954 D22 1.22622 -0.00005 0.00078 -0.00033 0.00045 1.22667 D23 2.30261 0.00005 0.00242 0.00035 0.00277 2.30538 D24 0.15176 0.00000 0.00266 -0.00024 0.00243 0.15418 D25 -1.92469 -0.00003 0.00201 -0.00011 0.00190 -1.92279 D26 -0.00533 0.00001 -0.00006 0.00037 0.00032 -0.00501 D27 -3.13533 0.00001 0.00009 0.00042 0.00052 -3.13481 D28 -0.00327 -0.00000 0.00011 -0.00004 0.00007 -0.00320 D29 -3.13756 -0.00000 -0.00013 0.00001 -0.00012 -3.13768 D30 1.20019 -0.00003 0.00202 -0.00019 0.00184 1.20203 D31 -1.30476 0.00001 0.00337 -0.00020 0.00317 -1.30159 D32 -2.60780 -0.00004 0.00258 -0.00001 0.00257 -2.60523 D33 -2.97598 0.00000 0.00170 0.00037 0.00206 -2.97392 D34 0.80225 0.00004 0.00305 0.00035 0.00340 0.80565 D35 -0.50078 -0.00000 0.00225 0.00054 0.00279 -0.49799 D36 -0.87336 -0.00000 0.00226 -0.00005 0.00221 -0.87115 D37 2.90487 0.00004 0.00361 -0.00007 0.00355 2.90842 D38 1.60184 -0.00001 0.00282 0.00012 0.00294 1.60478 D39 -0.03854 0.00003 0.00056 -0.00027 0.00029 -0.03825 D40 -2.56278 0.00003 0.00053 0.00008 0.00062 -2.56216 D41 2.45725 -0.00002 -0.00102 -0.00018 -0.00120 2.45605 D42 -0.06698 -0.00001 -0.00105 0.00018 -0.00088 -0.06786 D43 0.07301 -0.00001 -0.00014 -0.00020 -0.00034 0.07267 D44 2.66643 -0.00001 0.00063 -0.00032 0.00032 2.66675 D45 -2.39495 0.00003 -0.00024 -0.00046 -0.00070 -2.39565 D46 0.19848 0.00003 0.00054 -0.00058 -0.00004 0.19843 D47 -2.88857 0.00002 0.00271 0.00063 0.00333 -2.88523 D48 0.26826 0.00002 0.00363 0.00021 0.00383 0.27210 D49 -0.29488 0.00002 0.00259 0.00029 0.00288 -0.29200 D50 2.86195 0.00002 0.00350 -0.00013 0.00338 2.86533 D51 2.27743 0.00002 0.00346 0.00054 0.00399 2.28142 D52 -0.84893 0.00002 0.00437 0.00012 0.00449 -0.84444 D53 0.09186 -0.00004 -0.00434 -0.00090 -0.00524 0.08662 D54 3.08709 -0.00003 -0.00313 -0.00071 -0.00384 3.08325 D55 -2.46029 -0.00004 -0.00384 -0.00067 -0.00452 -2.46480 D56 0.53495 -0.00003 -0.00263 -0.00049 -0.00312 0.53183 D57 1.26181 -0.00003 -0.00467 -0.00094 -0.00561 1.25620 D58 -2.02614 -0.00002 -0.00345 -0.00076 -0.00421 -2.03035 D59 -0.19749 -0.00003 -0.00113 -0.00049 -0.00163 -0.19911 D60 -2.55175 -0.00002 -0.00063 -0.00055 -0.00117 -2.55292 D61 2.32151 -0.00004 0.00007 -0.00033 -0.00025 2.32125 D62 -0.03275 -0.00003 0.00058 -0.00038 0.00020 -0.03255 D63 3.13645 -0.00001 -0.00069 0.00016 -0.00053 3.13592 D64 -0.20515 -0.00001 -0.00080 -0.00036 -0.00116 -0.20631 D65 -0.02050 -0.00001 -0.00161 0.00058 -0.00103 -0.02152 D66 2.92110 -0.00002 -0.00172 0.00006 -0.00166 2.91943 D67 -2.82961 0.00002 -0.00049 -0.00008 -0.00057 -2.83019 D68 0.51709 0.00000 -0.00199 0.00044 -0.00155 0.51555 D69 0.50778 0.00002 -0.00046 0.00046 0.00001 0.50779 D70 -2.42870 0.00000 -0.00195 0.00098 -0.00096 -2.42966 D71 -0.26990 -0.00006 0.00018 -0.00074 -0.00055 -0.27045 D72 2.65108 -0.00005 0.00176 -0.00131 0.00045 2.65153 D73 2.72801 0.00005 0.00269 0.00091 0.00360 2.73161 D74 -0.26122 0.00004 0.00142 0.00073 0.00215 -0.25907 D75 -0.12823 0.00000 0.00340 -0.00031 0.00310 -0.12513 D76 3.00035 0.00000 0.00323 -0.00036 0.00287 3.00322 D77 1.18899 0.00000 0.00306 -0.00000 0.00306 1.19205 D78 -1.96562 0.00000 0.00289 -0.00006 0.00283 -1.96279 D79 -2.74442 0.00001 0.00252 0.00001 0.00254 -2.74189 D80 0.38415 0.00001 0.00235 -0.00004 0.00231 0.38646 D81 0.01030 -0.00001 -0.00012 -0.00031 -0.00043 0.00988 D82 -3.13923 -0.00001 0.00014 -0.00036 -0.00022 -3.13945 D83 -3.12669 -0.00000 0.00002 -0.00007 -0.00006 -3.12675 D84 0.00696 0.00000 0.00028 -0.00013 0.00015 0.00711 D85 -3.01562 -0.00000 -0.00014 -0.00013 -0.00027 -3.01589 D86 0.12691 -0.00000 0.00006 -0.00030 -0.00024 0.12667 D87 0.13425 -0.00000 -0.00041 -0.00008 -0.00049 0.13376 D88 -3.00641 -0.00001 -0.00021 -0.00025 -0.00046 -3.00687 D89 -3.13346 0.00000 0.00006 -0.00003 0.00003 -3.13343 D90 0.01727 -0.00000 0.00005 -0.00013 -0.00008 0.01719 D91 0.00720 0.00000 -0.00014 0.00014 0.00000 0.00720 D92 -3.12526 -0.00000 -0.00015 0.00004 -0.00011 -3.12537 D93 3.13498 0.00000 -0.00009 0.00007 -0.00002 3.13496 D94 -0.00520 0.00000 -0.00015 0.00009 -0.00005 -0.00525 D95 -0.00569 -0.00000 0.00010 -0.00009 0.00001 -0.00569 D96 3.13731 -0.00000 0.00005 -0.00007 -0.00003 3.13728 D97 -0.00372 -0.00000 0.00011 -0.00009 0.00001 -0.00371 D98 -3.14086 -0.00000 0.00005 -0.00008 -0.00003 -3.14090 D99 3.12886 0.00000 0.00012 0.00000 0.00012 3.12898 D100 -0.00828 0.00000 0.00006 0.00002 0.00007 -0.00821 D101 -0.00133 -0.00000 -0.00004 0.00000 -0.00004 -0.00137 D102 -3.14050 0.00000 -0.00010 0.00008 -0.00002 -3.14052 D103 3.13583 0.00000 0.00002 -0.00001 0.00001 3.13585 D104 -0.00333 0.00000 -0.00003 0.00006 0.00003 -0.00331 D105 0.00282 0.00000 0.00000 0.00004 0.00004 0.00286 D106 -3.14010 0.00000 -0.00007 0.00007 -0.00000 -3.14010 D107 -3.14120 -0.00000 0.00006 -0.00003 0.00003 -3.14118 D108 -0.00093 -0.00000 -0.00001 -0.00000 -0.00002 -0.00095 D109 0.00074 -0.00000 -0.00004 0.00001 -0.00003 0.00071 D110 3.14091 -0.00000 0.00002 -0.00001 0.00000 3.14091 D111 -3.13952 -0.00000 0.00004 -0.00002 0.00002 -3.13950 D112 0.00064 0.00000 0.00009 -0.00004 0.00005 0.00069 Item Value Threshold Converged? Maximum Force 0.000195 0.000002 NO RMS Force 0.000052 0.000001 NO Maximum Displacement 0.022692 0.000006 NO RMS Displacement 0.003921 0.000004 NO Predicted change in Energy=-2.086235D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.613624 5.314540 7.280934 2 9 0 -1.118738 7.948467 3.844207 3 9 0 3.884670 9.616516 3.855429 4 8 0 3.106665 5.627486 4.900468 5 1 0 3.256082 5.387916 3.963837 6 7 0 5.281830 7.433030 0.956348 7 7 0 4.364531 6.038039 2.465978 8 7 0 4.958976 7.078862 3.088070 9 7 0 2.047648 7.544317 8.476286 10 7 0 -0.371437 9.399374 15.457315 11 6 0 4.581760 6.296557 1.188865 12 6 0 5.497375 7.899694 2.174063 13 6 0 4.935125 7.174454 4.539515 14 6 0 3.531909 6.929937 5.059672 15 6 0 2.417316 8.009245 4.918587 16 6 0 1.057929 7.519950 4.583841 17 6 0 0.112968 8.378466 4.156582 18 6 0 0.348039 9.809061 4.270914 19 6 0 1.636990 10.187468 4.211793 20 6 0 2.661232 9.349087 4.358054 21 6 0 3.064353 7.582452 6.292052 22 6 0 2.280450 6.923817 7.357431 23 6 0 0.981181 5.533604 8.859215 24 6 0 1.311492 6.769097 9.345233 25 6 0 0.949857 7.318235 10.665684 26 6 0 0.333937 6.522262 11.640596 27 6 0 -0.009400 7.052956 12.873669 28 6 0 0.266549 8.397754 13.148812 29 6 0 0.886563 9.201998 12.186613 30 6 0 1.224239 8.660857 10.955149 31 6 0 -0.086622 8.952983 14.427584 32 1 0 4.221916 5.643251 0.407290 33 1 0 6.019656 8.807472 2.439435 34 1 0 0.826485 6.468367 4.699714 35 1 0 -0.476888 10.445967 4.584947 36 1 0 3.691372 8.374827 6.688630 37 1 0 0.405788 4.750461 9.330768 38 1 0 0.126122 5.476259 11.442822 39 1 0 -0.485238 6.433689 13.625593 40 1 0 1.098569 10.242271 12.406936 41 1 0 1.704182 9.274062 10.201803 42 1 0 5.316189 8.153238 4.820364 43 1 0 5.579754 6.397652 4.959900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.120007 0.000000 3 F 5.949683 5.274145 0.000000 4 O 2.827317 4.935248 4.196399 0.000000 5 H 3.702186 5.070481 4.276439 0.978262 0.000000 6 N 7.612104 7.040786 3.889003 4.852569 4.163068 7 N 5.592383 5.967871 3.868636 2.770835 1.973551 8 N 5.646620 6.185997 2.860536 2.970242 2.554626 9 N 2.566934 5.625433 5.387112 4.193117 5.145150 10 N 9.353050 11.727228 12.359828 11.737604 12.702390 11 C 6.847444 6.501948 4.314931 4.049637 3.206793 12 C 6.917130 6.823834 2.894010 4.279219 3.812573 13 C 4.691165 6.142622 2.745013 2.422120 2.518394 14 C 3.350124 4.913581 2.965189 1.379333 1.911744 15 C 3.672607 3.696169 2.422138 2.479578 2.913150 16 C 3.528022 2.338497 3.593972 2.806954 3.124395 17 C 4.626141 1.341483 3.981104 4.133216 4.342775 18 C 5.555416 2.407348 3.566155 5.048954 5.300711 19 C 5.758958 3.569633 2.346283 4.840212 5.071354 20 C 5.091000 4.063736 1.349425 3.787208 4.024938 21 C 2.868088 4.860469 3.278333 2.400039 3.205204 22 C 1.743640 4.994710 4.699805 2.898236 3.850627 23 C 1.714335 5.949078 7.080840 4.494238 5.400104 24 C 2.543296 6.128477 6.698282 4.927662 5.886299 25 C 3.988974 7.156035 7.763684 6.383429 7.345717 26 C 4.701366 8.057792 9.098952 7.342885 8.292062 27 C 6.077416 9.141321 10.152057 8.678349 9.634357 28 C 6.764083 9.417885 10.047046 9.152913 10.117322 29 C 6.301321 8.671120 8.863921 8.413911 9.368879 30 C 4.984909 7.520807 7.641806 7.028800 7.982416 31 C 8.197787 10.680926 11.312908 10.584042 11.548739 32 H 7.359227 6.756405 5.271645 4.629545 3.694192 33 H 7.419826 7.325841 2.686589 4.965332 4.653440 34 H 2.934894 2.589688 4.469469 2.438565 2.758954 35 H 6.161991 2.682941 4.499263 6.013249 6.317018 36 H 3.746094 5.604434 3.099384 3.329758 4.066400 37 H 2.445174 6.530986 8.109282 5.262268 6.110195 38 H 4.422684 8.087055 9.425335 7.190890 8.108001 39 H 6.775870 9.918236 11.166135 9.469927 10.413484 40 H 7.129076 9.137741 9.015664 9.037464 9.975246 41 H 4.921127 7.081321 6.719245 6.585486 7.511507 42 H 5.274619 6.511766 2.263080 3.356761 3.553123 43 H 4.721284 6.965601 3.801875 2.590919 2.722344 6 7 8 9 10 6 N 0.000000 7 N 2.250871 0.000000 8 N 2.184927 1.350435 0.000000 9 N 8.186683 6.615182 6.142097 0.000000 10 N 15.687702 14.230348 13.667344 7.617610 0.000000 11 C 1.354892 1.320998 2.088366 7.815698 15.419154 12 C 1.321765 2.198706 1.341286 7.193395 14.599205 13 C 3.609176 2.432401 1.454786 4.896170 12.341321 14 C 4.489164 2.866355 2.438424 3.775413 11.377399 15 C 4.923089 3.700350 3.267482 3.606942 10.989740 16 C 5.568447 4.197025 4.201197 4.016375 11.126894 17 C 6.152436 5.139214 5.129763 4.806104 11.357089 18 C 6.401107 5.797466 5.487609 5.069802 11.216998 19 C 5.609786 5.263564 4.686339 5.033964 11.450618 20 C 4.702171 4.176628 3.470794 4.538008 11.506225 21 C 5.780075 4.326028 3.756155 2.409569 9.955295 22 C 7.088120 5.390205 5.042418 1.300405 8.875191 23 C 9.195581 7.250862 7.177520 2.308019 7.765866 24 C 9.304718 7.561723 7.249289 1.377665 6.863538 25 C 10.632515 8.974078 8.576163 2.459618 5.388570 26 C 11.809500 10.032636 9.738916 3.740890 4.831425 27 C 13.044696 11.334962 10.974669 4.879534 3.508843 28 C 13.218923 11.682665 11.179306 5.072787 2.596046 29 C 12.188785 10.798039 10.191945 4.226411 3.509845 30 C 10.860369 9.423727 8.851096 2.840673 4.833331 31 C 14.580971 13.091588 12.552090 6.477453 1.157899 32 H 2.151323 2.101045 3.129028 8.570309 16.177472 33 H 2.152447 3.226438 2.129287 7.335938 14.514187 34 H 5.898598 4.206248 4.477452 4.112347 11.213911 35 H 7.443611 6.881802 6.567088 5.471323 10.923134 36 H 6.022923 4.872835 4.031176 2.566571 9.718330 37 H 10.054993 8.028378 8.069960 3.351339 7.729880 38 H 11.848056 9.943010 9.784003 4.095054 5.635117 39 H 13.955913 12.174309 11.878346 5.845029 3.487613 40 H 12.510295 11.276734 10.571242 4.861041 3.489442 41 H 10.083025 8.797289 8.125132 2.467264 5.651930 42 H 3.930712 3.304974 2.069476 4.941651 12.126281 43 H 4.145985 2.797452 2.086423 5.114253 12.434739 11 12 13 14 15 11 C 0.000000 12 C 2.092609 0.000000 13 C 3.481728 2.537216 0.000000 14 C 4.060358 3.623566 1.516366 0.000000 15 C 4.639930 4.126886 2.679540 1.557925 0.000000 16 C 5.043802 5.065562 3.892811 2.587491 1.483036 17 C 5.754284 5.757729 4.984925 3.821383 2.454993 18 C 6.305641 5.878617 5.296665 4.364462 2.817930 19 C 5.740117 4.928370 4.479213 3.862787 2.419322 20 C 4.801055 3.861900 3.151594 2.665077 1.472708 21 C 5.477095 4.793545 2.595695 1.470763 1.577091 22 C 6.613674 6.178046 3.879531 2.616464 2.672984 23 C 8.507675 8.407476 6.081601 4.784610 4.870301 24 C 8.800244 8.380069 6.032408 4.829302 4.728214 25 C 10.200227 9.650163 7.309786 6.184265 5.971604 26 C 11.284220 10.870771 8.486555 7.328150 7.192843 27 C 12.577183 12.063296 9.691295 8.579892 8.371783 28 C 12.887064 12.167775 9.869755 8.845974 8.515477 29 C 11.960206 11.099854 8.887063 7.934318 7.522637 30 C 10.594487 9.795231 7.559128 6.563389 6.187738 31 C 14.286849 13.507007 11.231874 10.244230 9.878328 32 H 1.080350 3.136848 4.464139 4.876098 5.404287 33 H 3.152168 1.080399 2.872855 4.071813 4.445247 34 H 5.143702 5.499529 4.171947 2.768020 2.225523 35 H 7.371628 6.927315 6.324140 5.353343 3.798071 36 H 5.946378 4.885563 2.757990 2.183263 2.211317 37 H 9.280073 9.330615 7.024723 5.724073 5.842368 38 H 11.210229 10.983320 8.582891 7.379511 7.364186 39 H 13.430021 13.003014 10.605935 9.474109 9.312311 40 H 12.391384 11.381954 9.275072 8.418728 7.924700 41 H 9.918620 8.984532 6.849003 5.939445 5.479114 42 H 4.144205 2.664587 1.087246 2.176554 2.904109 43 H 3.902168 3.166039 1.093477 2.118242 3.549642 16 17 18 19 20 16 C 0.000000 17 C 1.346310 0.000000 18 C 2.417002 1.454281 0.000000 19 C 2.754884 2.366047 1.344650 0.000000 20 C 2.442807 2.734291 2.360092 1.331670 0.000000 21 C 2.635835 3.728879 4.052302 3.626424 2.650255 22 C 3.089131 4.130305 4.646013 4.578264 3.875976 23 C 4.714900 5.564332 6.303405 6.609619 6.135221 24 C 4.826897 5.563150 5.993191 6.176036 5.774955 25 C 6.086147 6.647773 6.889084 7.096292 6.843929 26 C 7.163612 7.713935 8.069415 8.385631 8.151237 27 C 8.371291 8.818138 9.040534 9.357556 9.215215 28 C 8.646130 8.993563 8.989744 9.216914 9.160621 29 C 7.788504 8.109134 7.957187 8.070443 8.028538 30 C 6.474789 6.894576 6.838501 6.926309 6.786772 31 C 10.013134 10.288994 10.201948 10.433464 10.445240 32 H 5.565644 6.198551 6.876663 6.465755 5.637153 33 H 5.556521 6.166166 6.043571 4.924774 3.905568 34 H 1.082967 2.110113 3.401914 3.837537 3.432430 35 H 3.304125 2.192257 1.088471 2.162070 3.332030 36 H 3.477927 4.383635 4.368095 3.693355 2.727995 37 H 5.534318 6.326166 7.155061 7.568409 7.138787 38 H 7.217379 7.842977 8.382046 8.761621 8.462832 39 H 9.236591 9.685153 9.979855 10.354436 10.212106 40 H 8.283327 8.515487 8.182042 8.212994 8.247678 41 H 5.920815 6.314962 6.107437 6.059624 5.922075 42 H 4.311586 5.250223 5.265564 4.247935 2.948318 43 H 4.674171 5.869812 6.283571 5.519760 4.194158 21 22 23 24 25 21 C 0.000000 22 C 1.477612 0.000000 23 C 3.889436 2.424077 0.000000 24 C 3.613306 2.216794 1.368124 0.000000 25 C 4.865137 3.587559 2.539531 1.475101 0.000000 26 C 6.098040 4.721828 3.021994 2.507036 1.401208 27 C 7.283268 5.974024 4.405169 3.778252 2.421930 28 C 7.450341 6.306218 5.207178 4.267510 2.792525 29 C 6.489341 5.518517 4.953548 3.764706 2.421940 30 C 5.127714 4.132368 3.772496 2.485598 1.400610 31 C 8.831414 7.727070 6.621109 5.705644 4.230671 32 H 6.303243 7.328956 9.052592 9.467044 10.897091 33 H 5.007709 6.458831 8.793067 8.603013 9.777109 34 H 2.963912 3.063479 4.266048 4.680440 6.027462 35 H 4.863570 5.262615 6.672828 6.275189 6.985246 36 H 1.085488 2.131531 4.486549 3.911488 4.944618 37 H 4.931728 3.483087 1.080163 2.212556 2.944737 38 H 6.292828 4.840142 2.722029 2.734303 2.162259 39 H 8.228006 6.868705 5.067434 4.654269 3.406315 40 H 6.952032 6.156824 5.896749 4.634900 3.406473 41 H 4.471885 3.734460 4.039344 2.676334 2.146963 42 H 2.749987 4.142934 6.478202 6.199023 7.343695 43 H 3.083119 4.112227 6.090822 6.130838 7.405362 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407640 1.400119 0.000000 29 C 2.790074 2.427586 1.398947 0.000000 30 C 2.415795 2.790686 2.408018 1.386853 0.000000 31 C 3.721905 2.455752 1.438147 2.455819 3.723103 32 H 11.919572 13.240162 13.622724 12.749185 11.373185 33 H 11.054906 12.177893 12.163752 11.023238 9.774196 34 H 6.958545 8.237353 8.684660 7.970571 6.640458 35 H 8.113882 8.968499 8.836722 7.822518 6.830806 36 H 6.263092 7.327875 7.311900 6.227277 4.936774 37 H 2.912000 4.245704 5.282007 5.310666 4.312734 38 H 1.084631 2.133462 3.386039 3.874613 3.403727 39 H 2.149211 1.084114 2.156399 3.408231 3.874773 40 H 3.874326 3.408396 2.155198 1.084277 2.150430 41 H 3.394127 3.874086 3.394049 2.147829 1.083465 42 H 8.602237 9.717419 9.742777 8.659279 7.391706 43 H 8.495047 9.710603 9.964379 9.061776 7.748266 31 32 33 34 35 31 C 0.000000 32 H 15.036172 0.000000 33 H 13.454498 4.168186 0.000000 34 H 10.081594 5.534860 6.127748 0.000000 35 H 9.962871 7.911868 7.035124 4.187273 0.000000 36 H 8.631275 6.870096 4.864540 3.974663 5.107787 37 H 6.624288 9.746198 9.770636 4.957303 7.465971 38 H 4.587120 11.772272 11.264622 6.851591 8.490705 39 H 2.673748 14.053669 13.155935 9.021814 9.890992 40 H 2.673940 13.224893 11.208337 8.585898 7.981670 41 H 4.600793 10.744964 8.893558 6.238209 6.138362 42 H 11.051183 5.193524 2.567432 4.796956 6.234723 43 H 11.325837 4.810312 3.514753 4.760909 7.294680 36 37 38 39 40 36 H 0.000000 37 H 5.559855 0.000000 38 H 6.611736 2.250726 0.000000 39 H 8.326676 4.698159 2.460675 0.000000 40 H 6.550496 6.332672 4.958835 4.301031 0.000000 41 H 4.135206 4.786178 4.295779 4.958187 2.483306 42 H 2.485871 7.485632 8.829495 10.683888 8.927959 43 H 3.234767 6.970485 8.521699 10.577318 9.503708 41 42 43 41 H 0.000000 42 H 6.577440 0.000000 43 H 7.125401 1.780736 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): 0.3271763 0.0637599 0.0618404 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 2865.9678316799 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.005157 -0.001763 0.001118 Rot= 1.000000 0.000030 0.000036 -0.000132 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 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2770 1323. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2628 630. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195120 A.U. after 10 cycles NFock= 10 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 -0.000028151 -0.000099707 0.000020780 2 9 -0.000000150 -0.000027784 -0.000003591 3 9 -0.000015005 -0.000009071 0.000073953 4 8 0.000000142 -0.000160881 -0.000256524 5 1 -0.000035378 0.000054375 0.000263490 6 7 0.000116957 0.000077408 -0.000191211 7 7 0.000077150 -0.000025631 -0.000019453 8 7 0.000008337 0.000052644 -0.000099332 9 7 0.000028889 0.000069401 0.000008253 10 7 -0.000012868 0.000061476 0.000102077 11 6 -0.000109787 -0.000057213 0.000109143 12 6 -0.000078456 0.000005066 0.000080597 13 6 0.000044470 -0.000003831 0.000012585 14 6 0.000107662 0.000150025 0.000010354 15 6 -0.000095275 -0.000071257 0.000183086 16 6 0.000056571 0.000097660 0.000017488 17 6 -0.000044312 -0.000043075 -0.000078685 18 6 -0.000070027 0.000094269 0.000077698 19 6 0.000082853 -0.000080822 -0.000146535 20 6 -0.000008396 0.000074973 -0.000002944 21 6 -0.000034753 -0.000012566 -0.000131900 22 6 -0.000002846 0.000057710 0.000017175 23 6 -0.000008041 -0.000024006 -0.000038229 24 6 -0.000010102 -0.000039268 0.000023175 25 6 0.000003581 0.000020707 -0.000020388 26 6 -0.000009473 -0.000095015 -0.000036841 27 6 -0.000053199 -0.000017694 0.000124026 28 6 0.000017832 -0.000005722 -0.000027508 29 6 0.000023310 0.000116125 0.000025132 30 6 0.000010384 0.000008477 -0.000001896 31 6 0.000013662 -0.000115200 -0.000150342 32 1 0.000002289 0.000009951 0.000025225 33 1 0.000002056 -0.000040330 0.000029971 34 1 0.000006034 0.000011814 0.000011342 35 1 0.000022099 -0.000022800 0.000034436 36 1 0.000007757 -0.000023345 -0.000029953 37 1 0.000016010 0.000020785 -0.000016292 38 1 0.000000866 0.000041549 0.000024295 39 1 0.000012432 -0.000005276 -0.000032727 40 1 0.000003062 -0.000027440 -0.000019655 41 1 -0.000011094 0.000001693 0.000029093 42 1 0.000020668 -0.000040491 0.000013004 43 1 -0.000057758 0.000022318 -0.000012373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263490 RMS 0.000069055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271667 RMS 0.000035403 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= -2.19D-06 DEPred=-2.09D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 5.0454D-01 6.2100D-02 Trust test= 1.05D+00 RLast= 2.07D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00250 0.00881 0.01049 0.01102 0.01134 Eigenvalues --- 0.01441 0.01556 0.01581 0.01615 0.01701 Eigenvalues --- 0.01786 0.01795 0.01849 0.01917 0.02055 Eigenvalues --- 0.02091 0.02100 0.02120 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02327 0.02354 0.02381 0.02482 0.02509 Eigenvalues --- 0.02522 0.02598 0.02632 0.02836 0.02925 Eigenvalues --- 0.03467 0.04712 0.05688 0.05793 0.06759 Eigenvalues --- 0.07692 0.09152 0.09322 0.11394 0.12710 Eigenvalues --- 0.13573 0.15693 0.15832 0.15990 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16021 0.16154 Eigenvalues --- 0.16378 0.17900 0.18111 0.20534 0.21062 Eigenvalues --- 0.22019 0.22469 0.23018 0.23113 0.23314 Eigenvalues --- 0.23879 0.24232 0.24425 0.24595 0.24641 Eigenvalues --- 0.24993 0.25007 0.25175 0.25813 0.26264 Eigenvalues --- 0.29501 0.30142 0.30274 0.31328 0.33154 Eigenvalues --- 0.33235 0.33528 0.34238 0.34415 0.35013 Eigenvalues --- 0.35048 0.35118 0.35228 0.35287 0.35347 Eigenvalues --- 0.35394 0.35438 0.35548 0.35589 0.35671 Eigenvalues --- 0.35917 0.35954 0.36640 0.39824 0.41862 Eigenvalues --- 0.42493 0.43248 0.44889 0.45847 0.46327 Eigenvalues --- 0.46676 0.47873 0.47956 0.48468 0.49210 Eigenvalues --- 0.50115 0.51444 0.52012 0.54029 0.54681 Eigenvalues --- 0.55136 0.56831 0.57970 0.59693 0.61263 Eigenvalues --- 0.63164 0.65828 1.30231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.96466626D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15706 0.35663 -0.46385 -0.09474 -0.06866 RFO-DIIS coefs: 0.04463 0.02324 0.04584 -0.00015 Iteration 1 RMS(Cart)= 0.00134740 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29500 0.00008 0.00006 0.00016 0.00023 3.29523 R2 3.23962 -0.00004 0.00011 -0.00014 -0.00003 3.23959 R3 2.53504 0.00001 -0.00058 0.00033 -0.00026 2.53478 R4 2.55004 -0.00004 0.00053 -0.00034 0.00020 2.55024 R5 1.84865 -0.00027 0.00055 -0.00065 -0.00010 1.84855 R6 2.60656 0.00011 0.00017 0.00005 0.00021 2.60677 R7 2.56038 0.00012 -0.00015 0.00025 0.00010 2.56047 R8 2.49777 0.00010 -0.00037 0.00029 -0.00009 2.49769 R9 2.55195 -0.00004 0.00055 -0.00040 0.00015 2.55210 R10 2.49632 -0.00005 -0.00006 -0.00002 -0.00008 2.49625 R11 2.53466 -0.00004 0.00032 -0.00022 0.00010 2.53476 R12 2.74915 0.00006 -0.00018 0.00015 -0.00003 2.74911 R13 2.45741 0.00004 -0.00023 0.00017 -0.00006 2.45735 R14 2.60341 0.00005 0.00026 -0.00010 0.00016 2.60357 R15 2.18811 0.00012 -0.00005 0.00009 0.00004 2.18815 R16 2.04157 -0.00002 0.00006 -0.00008 -0.00002 2.04154 R17 2.04166 -0.00003 0.00004 -0.00007 -0.00003 2.04163 R18 2.86552 0.00004 0.00042 -0.00019 0.00022 2.86574 R19 2.05460 -0.00003 0.00001 -0.00006 -0.00006 2.05454 R20 2.06637 -0.00005 -0.00004 -0.00008 -0.00011 2.06626 R21 2.94405 0.00004 -0.00035 0.00046 0.00011 2.94416 R22 2.77934 -0.00003 -0.00017 0.00003 -0.00014 2.77920 R23 2.80253 -0.00006 -0.00016 -0.00008 -0.00024 2.80229 R24 2.78302 0.00001 0.00012 -0.00009 0.00003 2.78304 R25 2.98027 -0.00008 0.00000 -0.00018 -0.00017 2.98009 R26 2.54416 0.00001 0.00022 -0.00010 0.00012 2.54428 R27 2.04651 -0.00001 0.00004 -0.00004 -0.00000 2.04651 R28 2.74819 0.00005 -0.00010 0.00004 -0.00006 2.74814 R29 2.54102 0.00006 -0.00005 0.00017 0.00012 2.54114 R30 2.05691 -0.00002 0.00014 -0.00011 0.00003 2.05694 R31 2.51649 -0.00004 -0.00020 0.00014 -0.00006 2.51643 R32 2.79228 0.00003 0.00002 0.00007 0.00009 2.79237 R33 2.05128 -0.00002 0.00002 -0.00005 -0.00003 2.05124 R34 2.58538 0.00002 -0.00006 0.00006 0.00000 2.58538 R35 2.04121 -0.00003 0.00008 -0.00011 -0.00002 2.04119 R36 2.78754 0.00002 -0.00008 0.00008 -0.00000 2.78753 R37 2.64790 0.00005 -0.00002 0.00008 0.00006 2.64796 R38 2.64677 0.00004 0.00031 -0.00012 0.00019 2.64696 R39 2.61847 0.00003 -0.00026 0.00020 -0.00006 2.61841 R40 2.04966 -0.00005 0.00009 -0.00014 -0.00005 2.04961 R41 2.64584 0.00001 0.00018 -0.00009 0.00009 2.64594 R42 2.04868 -0.00003 0.00009 -0.00010 -0.00001 2.04867 R43 2.64363 0.00003 0.00009 -0.00001 0.00008 2.64371 R44 2.71770 -0.00006 -0.00016 -0.00001 -0.00017 2.71753 R45 2.62077 -0.00001 -0.00031 0.00017 -0.00014 2.62063 R46 2.04899 -0.00003 0.00012 -0.00012 0.00000 2.04899 R47 2.04745 -0.00002 -0.00003 -0.00002 -0.00006 2.04740 A1 1.55355 -0.00001 0.00027 -0.00023 0.00004 1.55359 A2 1.86990 0.00002 -0.00037 0.00032 -0.00005 1.86984 A3 1.79497 -0.00011 0.00097 -0.00084 0.00013 1.79510 A4 1.79480 0.00001 0.00049 -0.00040 0.00009 1.79489 A5 1.91182 0.00002 -0.00029 0.00022 -0.00007 1.91174 A6 2.09790 -0.00004 -0.00029 0.00002 -0.00027 2.09763 A7 2.27345 0.00002 0.00059 -0.00024 0.00035 2.27380 A8 1.94964 -0.00004 0.00018 -0.00018 -0.00001 1.94963 A9 1.99877 0.00004 -0.00077 0.00066 -0.00011 1.99866 A10 2.15938 -0.00001 0.00044 -0.00031 0.00014 2.15952 A11 2.12504 -0.00003 0.00033 -0.00035 -0.00003 2.12501 A12 1.92439 0.00004 -0.00039 0.00035 -0.00004 1.92436 A13 2.21651 0.00002 0.00020 -0.00004 0.00016 2.21667 A14 2.14226 -0.00006 0.00019 -0.00031 -0.00012 2.14214 A15 1.92497 0.00003 -0.00028 0.00008 -0.00020 1.92477 A16 1.88717 -0.00000 0.00012 0.00013 0.00025 1.88742 A17 1.90416 -0.00000 0.00009 -0.00007 0.00002 1.90417 A18 1.96156 0.00000 0.00022 0.00005 0.00027 1.96183 A19 1.87455 -0.00003 -0.00035 -0.00004 -0.00039 1.87416 A20 1.91092 0.00000 0.00020 -0.00015 0.00005 1.91097 A21 1.98009 -0.00003 -0.00045 0.00008 -0.00037 1.97972 A22 2.00772 -0.00001 -0.00020 0.00006 -0.00014 2.00757 A23 2.00164 -0.00002 0.00006 -0.00000 0.00006 2.00169 A24 2.11680 0.00005 0.00038 -0.00003 0.00035 2.11714 A25 2.10606 0.00005 0.00041 -0.00004 0.00037 2.10643 A26 2.03494 0.00003 -0.00046 0.00011 -0.00035 2.03459 A27 2.14869 -0.00002 -0.00013 -0.00011 -0.00024 2.14845 A28 1.94558 -0.00002 0.00032 -0.00015 0.00017 1.94575 A29 2.07528 0.00001 -0.00007 0.00026 0.00019 2.07547 A30 2.10566 0.00001 0.00012 0.00002 0.00014 2.10580 A31 2.09973 0.00006 0.00019 0.00009 0.00028 2.10001 A32 2.08531 -0.00004 -0.00006 -0.00008 -0.00014 2.08517 A33 2.09804 -0.00002 -0.00013 -0.00001 -0.00014 2.09791 A34 2.11058 -0.00001 0.00049 -0.00034 0.00015 2.11073 A35 2.07378 0.00006 0.00001 0.00013 0.00014 2.07392 A36 2.08162 -0.00004 -0.00047 0.00012 -0.00036 2.08126 A37 2.01343 -0.00004 0.00041 -0.00020 0.00021 2.01364 A38 2.06665 0.00002 -0.00034 0.00014 -0.00020 2.06646 A39 2.18279 0.00002 0.00007 -0.00006 0.00000 2.18280 A40 2.15950 0.00002 -0.00010 -0.00008 -0.00018 2.15932 A41 2.06262 -0.00003 -0.00023 -0.00003 -0.00026 2.06235 A42 2.13135 0.00003 0.00014 -0.00012 0.00002 2.13136 A43 2.07966 0.00001 0.00013 0.00018 0.00031 2.07998 A44 2.18346 0.00000 -0.00022 0.00027 0.00005 2.18351 A45 2.03348 -0.00004 0.00012 -0.00026 -0.00013 2.03335 A46 2.13045 -0.00003 -0.00015 0.00001 -0.00014 2.13030 A47 1.93651 -0.00000 0.00030 -0.00024 0.00006 1.93657 A48 1.94809 0.00002 0.00005 0.00001 0.00006 1.94815 A49 1.99289 0.00002 -0.00025 0.00020 -0.00005 1.99284 A50 2.19278 -0.00003 -0.00019 0.00008 -0.00011 2.19268 A51 2.09744 0.00002 0.00044 -0.00028 0.00016 2.09760 A52 1.93198 0.00003 -0.00028 0.00025 -0.00003 1.93195 A53 2.10108 -0.00002 0.00060 -0.00038 0.00022 2.10130 A54 2.25011 -0.00001 -0.00033 0.00014 -0.00019 2.24992 A55 1.99665 0.00001 0.00008 -0.00004 0.00004 1.99669 A56 2.07846 0.00001 -0.00000 0.00001 0.00001 2.07847 A57 2.20805 -0.00002 -0.00008 0.00002 -0.00006 2.20800 A58 2.11661 -0.00002 -0.00004 -0.00003 -0.00007 2.11653 A59 2.08729 0.00002 -0.00003 0.00005 0.00002 2.08731 A60 2.07929 0.00001 0.00007 -0.00002 0.00005 2.07934 A61 2.10657 -0.00001 -0.00004 0.00000 -0.00003 2.10654 A62 2.10039 0.00002 -0.00009 0.00013 0.00004 2.10043 A63 2.07618 -0.00001 0.00013 -0.00013 -0.00001 2.07618 A64 2.08737 -0.00003 0.00009 -0.00013 -0.00005 2.08733 A65 2.10273 -0.00001 0.00008 -0.00009 -0.00001 2.10272 A66 2.09308 0.00004 -0.00016 0.00022 0.00005 2.09313 A67 2.09944 0.00006 -0.00014 0.00024 0.00010 2.09954 A68 2.09111 -0.00004 0.00001 -0.00009 -0.00008 2.09104 A69 2.09263 -0.00002 0.00013 -0.00015 -0.00002 2.09260 A70 2.08786 -0.00004 0.00017 -0.00021 -0.00005 2.08781 A71 2.09262 0.00004 -0.00022 0.00024 0.00003 2.09264 A72 2.10271 0.00000 0.00005 -0.00003 0.00002 2.10273 A73 2.10581 0.00001 -0.00015 0.00012 -0.00003 2.10579 A74 2.07786 0.00001 -0.00010 0.00011 0.00001 2.07787 A75 2.09951 -0.00003 0.00025 -0.00024 0.00002 2.09953 A76 3.14092 0.00005 -0.00054 0.00045 -0.00008 3.14083 A77 3.14138 0.00001 0.00001 0.00043 0.00044 3.14182 D1 0.00895 0.00001 0.00009 0.00019 0.00028 0.00923 D2 3.13800 0.00001 -0.00022 0.00029 0.00007 3.13806 D3 -0.01020 -0.00001 -0.00005 -0.00022 -0.00026 -0.01046 D4 3.12692 -0.00000 0.00001 -0.00013 -0.00012 3.12680 D5 -0.89621 0.00000 -0.00114 0.00057 -0.00057 -0.89678 D6 1.64888 0.00004 -0.00141 0.00072 -0.00069 1.64819 D7 2.86981 -0.00002 -0.00132 0.00053 -0.00079 2.86901 D8 -0.00645 -0.00003 -0.00016 -0.00035 -0.00051 -0.00696 D9 3.13443 -0.00000 0.00016 -0.00012 0.00004 3.13447 D10 0.00550 0.00002 -0.00001 0.00020 0.00019 0.00569 D11 -3.12950 -0.00001 0.00051 -0.00056 -0.00005 -3.12956 D12 -0.00090 -0.00002 -0.00026 -0.00019 -0.00045 -0.00135 D13 3.13432 -0.00001 0.00072 -0.00036 0.00037 3.13468 D14 0.00464 0.00003 0.00026 0.00034 0.00060 0.00524 D15 -3.13625 0.00000 -0.00006 0.00012 0.00006 -3.13619 D16 -0.00308 -0.00000 0.00018 -0.00001 0.00017 -0.00292 D17 3.13225 0.00002 -0.00032 0.00072 0.00040 3.13265 D18 -3.13746 -0.00001 -0.00093 0.00017 -0.00076 -3.13821 D19 -0.00212 0.00001 -0.00142 0.00090 -0.00052 -0.00265 D20 -0.82834 -0.00000 -0.00082 0.00016 -0.00065 -0.82900 D21 -2.97954 -0.00003 -0.00100 -0.00003 -0.00103 -2.98056 D22 1.22667 -0.00002 -0.00135 0.00012 -0.00124 1.22544 D23 2.30538 0.00001 0.00039 -0.00004 0.00035 2.30573 D24 0.15418 -0.00001 0.00021 -0.00023 -0.00002 0.15416 D25 -1.92279 -0.00001 -0.00015 -0.00008 -0.00023 -1.92302 D26 -0.00501 -0.00001 -0.00011 -0.00010 -0.00021 -0.00523 D27 -3.13481 -0.00000 0.00019 -0.00020 -0.00001 -3.13482 D28 -0.00320 0.00000 0.00008 -0.00007 0.00000 -0.00319 D29 -3.13768 0.00000 -0.00013 0.00019 0.00007 -3.13761 D30 1.20203 -0.00000 0.00076 0.00002 0.00078 1.20281 D31 -1.30159 -0.00001 0.00129 -0.00018 0.00111 -1.30048 D32 -2.60523 -0.00001 0.00079 0.00008 0.00087 -2.60436 D33 -2.97392 0.00002 0.00087 0.00027 0.00114 -2.97278 D34 0.80565 0.00001 0.00140 0.00007 0.00147 0.80712 D35 -0.49799 0.00001 0.00090 0.00033 0.00123 -0.49676 D36 -0.87115 0.00000 0.00102 0.00009 0.00110 -0.87005 D37 2.90842 -0.00001 0.00155 -0.00012 0.00143 2.90985 D38 1.60478 -0.00000 0.00105 0.00015 0.00119 1.60597 D39 -0.03825 -0.00003 0.00003 -0.00033 -0.00031 -0.03856 D40 -2.56216 -0.00001 0.00041 -0.00002 0.00038 -2.56177 D41 2.45605 -0.00002 -0.00059 -0.00013 -0.00071 2.45533 D42 -0.06786 0.00000 -0.00021 0.00019 -0.00002 -0.06788 D43 0.07267 0.00000 0.00005 0.00003 0.00008 0.07274 D44 2.66675 -0.00001 -0.00003 0.00007 0.00004 2.66678 D45 -2.39565 0.00001 0.00019 -0.00006 0.00013 -2.39551 D46 0.19843 0.00000 0.00011 -0.00002 0.00009 0.19853 D47 -2.88523 0.00002 0.00162 0.00035 0.00197 -2.88326 D48 0.27210 0.00002 0.00205 -0.00009 0.00196 0.27406 D49 -0.29200 0.00000 0.00117 0.00007 0.00124 -0.29076 D50 2.86533 -0.00000 0.00160 -0.00037 0.00123 2.86656 D51 2.28142 0.00001 0.00182 0.00028 0.00209 2.28351 D52 -0.84444 0.00001 0.00225 -0.00017 0.00208 -0.84236 D53 0.08662 -0.00003 -0.00252 -0.00047 -0.00298 0.08363 D54 3.08325 -0.00002 -0.00219 -0.00026 -0.00246 3.08079 D55 -2.46480 -0.00002 -0.00192 -0.00025 -0.00217 -2.46697 D56 0.53183 -0.00001 -0.00160 -0.00005 -0.00165 0.53018 D57 1.25620 -0.00003 -0.00251 -0.00055 -0.00306 1.25314 D58 -2.03035 -0.00003 -0.00219 -0.00034 -0.00253 -2.03288 D59 -0.19911 -0.00000 -0.00027 -0.00044 -0.00071 -0.19983 D60 -2.55292 0.00000 -0.00056 -0.00016 -0.00072 -2.55364 D61 2.32125 0.00000 0.00049 -0.00026 0.00023 2.32148 D62 -0.03255 0.00000 0.00020 0.00002 0.00023 -0.03233 D63 3.13592 -0.00000 -0.00074 0.00039 -0.00034 3.13558 D64 -0.20631 -0.00001 -0.00056 -0.00015 -0.00071 -0.20702 D65 -0.02152 0.00000 -0.00117 0.00084 -0.00033 -0.02185 D66 2.91943 -0.00000 -0.00099 0.00029 -0.00070 2.91873 D67 -2.83019 0.00000 0.00063 -0.00041 0.00022 -2.82997 D68 0.51555 0.00001 -0.00007 0.00020 0.00014 0.51569 D69 0.50779 0.00002 0.00040 0.00018 0.00058 0.50837 D70 -2.42966 0.00002 -0.00030 0.00079 0.00050 -2.42916 D71 -0.27045 -0.00004 -0.00098 -0.00016 -0.00114 -0.27159 D72 2.65153 -0.00005 -0.00029 -0.00080 -0.00108 2.65045 D73 2.73161 0.00004 0.00188 0.00033 0.00221 2.73382 D74 -0.25907 0.00004 0.00157 0.00011 0.00168 -0.25739 D75 -0.12513 -0.00001 0.00118 -0.00012 0.00106 -0.12407 D76 3.00322 -0.00002 0.00084 -0.00000 0.00084 3.00406 D77 1.19205 0.00002 0.00085 0.00031 0.00115 1.19320 D78 -1.96279 0.00002 0.00051 0.00042 0.00093 -1.96186 D79 -2.74189 0.00001 0.00123 -0.00008 0.00116 -2.74073 D80 0.38646 0.00001 0.00089 0.00004 0.00093 0.38739 D81 0.00988 0.00001 -0.00001 0.00021 0.00021 0.01009 D82 -3.13945 0.00000 0.00021 -0.00007 0.00014 -3.13931 D83 -3.12675 0.00000 -0.00007 0.00012 0.00005 -3.12670 D84 0.00711 -0.00000 0.00015 -0.00017 -0.00002 0.00709 D85 -3.01589 -0.00000 -0.00009 -0.00022 -0.00031 -3.01621 D86 0.12667 -0.00001 0.00002 -0.00035 -0.00033 0.12634 D87 0.13376 -0.00000 -0.00032 0.00008 -0.00025 0.13352 D88 -3.00687 -0.00000 -0.00021 -0.00005 -0.00026 -3.00713 D89 -3.13343 -0.00000 0.00005 -0.00006 -0.00001 -3.13344 D90 0.01719 -0.00000 -0.00003 -0.00004 -0.00007 0.01712 D91 0.00720 0.00000 -0.00006 0.00007 0.00001 0.00721 D92 -3.12537 0.00000 -0.00014 0.00009 -0.00005 -3.12542 D93 3.13496 0.00000 -0.00006 0.00007 0.00001 3.13497 D94 -0.00525 0.00000 -0.00009 0.00010 0.00000 -0.00525 D95 -0.00569 -0.00000 0.00005 -0.00006 -0.00001 -0.00569 D96 3.13728 -0.00000 0.00002 -0.00003 -0.00001 3.13727 D97 -0.00371 -0.00000 0.00006 -0.00005 0.00000 -0.00371 D98 -3.14090 -0.00000 -0.00002 -0.00001 -0.00002 -3.14092 D99 3.12898 0.00000 0.00013 -0.00007 0.00006 3.12904 D100 -0.00821 0.00000 0.00006 -0.00003 0.00003 -0.00817 D101 -0.00137 -0.00000 -0.00004 0.00003 -0.00002 -0.00139 D102 -3.14052 -0.00000 -0.00004 0.00003 -0.00002 -3.14054 D103 3.13585 0.00000 0.00003 -0.00002 0.00001 3.13585 D104 -0.00331 -0.00000 0.00003 -0.00002 0.00001 -0.00330 D105 0.00286 0.00000 0.00004 -0.00002 0.00002 0.00288 D106 -3.14010 0.00000 -0.00003 0.00004 0.00001 -3.14009 D107 -3.14118 0.00000 0.00004 -0.00002 0.00002 -3.14116 D108 -0.00095 0.00000 -0.00003 0.00004 0.00001 -0.00094 D109 0.00071 0.00000 -0.00004 0.00003 -0.00001 0.00071 D110 3.14091 -0.00000 -0.00001 0.00001 -0.00000 3.14091 D111 -3.13950 -0.00000 0.00002 -0.00002 0.00000 -3.13950 D112 0.00069 -0.00000 0.00006 -0.00005 0.00001 0.00070 Item Value Threshold Converged? Maximum Force 0.000272 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.006763 0.000006 NO RMS Displacement 0.001347 0.000004 NO Predicted change in Energy=-8.231937D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.615463 5.314004 7.281995 2 9 0 -1.117559 7.947499 3.842757 3 9 0 3.886446 9.616965 3.858707 4 8 0 3.106637 5.627562 4.900560 5 1 0 3.255132 5.388473 3.963713 6 7 0 5.280093 7.433869 0.955831 7 7 0 4.362752 6.039013 2.465451 8 7 0 4.958081 7.079395 3.087606 9 7 0 2.048193 7.544397 8.476747 10 7 0 -0.372947 9.399352 15.457039 11 6 0 4.579092 6.297900 1.188306 12 6 0 5.496612 7.900104 2.173488 13 6 0 4.935505 7.173783 4.539134 14 6 0 3.532300 6.929969 5.059990 15 6 0 2.417748 8.009482 4.919485 16 6 0 1.058583 7.520021 4.584651 17 6 0 0.113761 8.377874 4.155557 18 6 0 0.348761 9.808530 4.268899 19 6 0 1.637719 10.187192 4.210080 20 6 0 2.661893 9.349197 4.358709 21 6 0 3.065233 7.582366 6.292532 22 6 0 2.281426 6.923788 7.358080 23 6 0 0.982396 5.533265 8.859982 24 6 0 1.312155 6.768998 9.345769 25 6 0 0.949995 7.318257 10.666024 26 6 0 0.333873 6.522218 11.640803 27 6 0 -0.009960 7.052960 12.873678 28 6 0 0.265697 8.397889 13.148731 29 6 0 0.885926 9.202221 12.186683 30 6 0 1.224088 8.661054 10.955447 31 6 0 -0.088010 8.953117 14.427252 32 1 0 4.218337 5.645036 0.406799 33 1 0 6.019823 8.807300 2.438947 34 1 0 0.827008 6.468625 4.701919 35 1 0 -0.476471 10.445513 4.582030 36 1 0 3.692641 8.374474 6.688982 37 1 0 0.407181 4.750149 9.331769 38 1 0 0.126256 5.476197 11.443055 39 1 0 -0.485960 6.433687 13.625487 40 1 0 1.097672 10.242550 12.407001 41 1 0 1.704177 9.274239 10.202219 42 1 0 5.317946 8.151771 4.820763 43 1 0 5.579306 6.395746 4.958346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.121822 0.000000 3 F 5.949096 5.275172 0.000000 4 O 2.827217 4.934054 4.196296 0.000000 5 H 3.702034 5.067906 4.276649 0.978210 0.000000 6 N 7.612076 7.037621 3.890353 4.852581 4.163107 7 N 5.592167 5.964318 3.869079 2.770716 1.973528 8 N 5.646468 6.183628 2.860465 2.970263 2.554763 9 N 2.566971 5.626574 5.385258 4.193289 5.145112 10 N 9.352817 11.728336 12.357633 11.737682 12.702230 11 C 6.847204 6.497624 4.315900 4.049482 3.206682 12 C 6.917230 6.821727 2.894859 4.279409 3.812797 13 C 4.690921 6.141918 2.744566 2.422021 2.518351 14 C 3.350062 4.913065 2.964532 1.379446 1.911767 15 C 3.672971 3.696157 2.422050 2.479611 2.912799 16 C 3.528781 2.338533 3.594576 2.806373 3.123121 17 C 4.627853 1.341348 3.982037 4.132379 4.340683 18 C 5.557342 2.407306 3.566535 5.048303 5.298776 19 C 5.760653 3.569692 2.346359 4.839908 5.069953 20 C 5.091503 4.063892 1.349531 3.787079 4.024337 21 C 2.868159 4.861118 3.276811 2.400116 3.205093 22 C 1.743761 4.995856 4.698394 2.898376 3.850587 23 C 1.714319 5.950704 7.079750 4.494254 5.399976 24 C 2.543259 6.129887 6.696697 4.927772 5.886216 25 C 3.988926 7.157352 7.761853 6.383583 7.345658 26 C 4.701218 8.059007 9.097211 7.342990 8.291974 27 C 6.077243 9.142456 10.150163 8.678454 9.634252 28 C 6.763934 9.418991 10.044925 9.153031 10.117206 29 C 6.301303 8.672333 8.861733 8.414115 9.368833 30 C 4.984995 7.522156 7.639741 7.029063 7.982435 31 C 8.197540 10.681890 11.310665 10.584090 11.548547 32 H 7.358863 6.751217 5.272764 4.629262 3.693945 33 H 7.420015 7.324763 2.687484 4.965574 4.653687 34 H 2.934554 2.589704 4.470259 2.437941 2.758163 35 H 6.164283 2.682832 4.499415 6.012718 6.315127 36 H 3.746039 5.605473 3.097063 3.329772 4.066289 37 H 2.445291 6.532773 8.108365 5.262369 6.110180 38 H 4.422495 8.088197 9.423764 7.190954 8.107904 39 H 6.775659 9.919291 11.164282 9.470002 10.413362 40 H 7.129120 9.138970 9.013431 9.037738 9.975259 41 H 4.921285 7.082738 6.717136 6.585799 7.511565 42 H 5.274369 6.512599 2.263082 3.356767 3.553245 43 H 4.720335 6.964228 3.801478 2.589891 2.721338 6 7 8 9 10 6 N 0.000000 7 N 2.250798 0.000000 8 N 2.184905 1.350514 0.000000 9 N 8.186670 6.615061 6.142190 0.000000 10 N 15.687735 14.230252 13.667660 7.617563 0.000000 11 C 1.354944 1.320956 2.088471 7.815406 15.418769 12 C 1.321720 2.198759 1.341339 7.193691 14.599733 13 C 3.609217 2.432264 1.454768 4.896807 12.342345 14 C 4.489189 2.866197 2.438335 3.775489 11.377497 15 C 4.922896 3.699739 3.267129 3.606520 10.989075 16 C 5.567486 4.195464 4.200164 4.016010 11.126095 17 C 6.149827 5.136209 5.127767 4.807223 11.357985 18 C 6.397927 5.794290 5.485386 5.071523 11.218858 19 C 5.606944 5.260886 4.684352 5.035604 11.452405 20 C 4.701386 4.175484 3.469896 4.537859 11.505899 21 C 5.779968 4.325741 3.755982 2.409690 9.955437 22 C 7.088087 5.390043 5.042384 1.300372 8.875092 23 C 9.195547 7.250697 7.177528 2.308126 7.765614 24 C 9.304711 7.561600 7.249395 1.377750 6.863378 25 C 10.632543 8.974005 8.576376 2.459698 5.388410 26 C 11.809522 10.032568 9.739143 3.740988 4.831269 27 C 13.044724 11.334896 10.974941 4.879601 3.508713 28 C 13.218937 11.682577 11.179585 5.072788 2.595974 29 C 12.188839 10.797988 10.192253 4.226449 3.509823 30 C 10.860455 9.423712 8.851399 2.840780 4.833212 31 C 14.580941 13.091446 12.552348 6.477374 1.157919 32 H 2.151437 2.100982 3.129111 8.569782 16.176666 33 H 2.152475 3.226454 2.129252 7.336470 14.515122 34 H 5.898715 4.205691 4.477143 4.110706 11.211676 35 H 7.440252 6.878606 6.564937 5.473502 10.925704 36 H 6.022770 4.872539 4.030939 2.566971 9.718962 37 H 10.055046 8.028326 8.070046 3.351388 7.729335 38 H 11.848054 9.942938 9.784186 4.095153 5.634929 39 H 13.955927 12.174242 11.878613 5.845095 3.487481 40 H 12.510421 11.276740 10.571632 4.861113 3.489476 41 H 10.083146 8.797289 8.125451 2.467379 5.651834 42 H 3.931223 3.305092 2.069619 4.942308 12.127370 43 H 4.145763 2.796746 2.086376 5.115398 12.436781 11 12 13 14 15 11 C 0.000000 12 C 2.092721 0.000000 13 C 3.481702 2.537452 0.000000 14 C 4.060200 3.623752 1.516483 0.000000 15 C 4.639248 4.126968 2.679955 1.557984 0.000000 16 C 5.042095 5.065004 3.892618 2.587157 1.482908 17 C 5.750656 5.756035 4.984594 3.821104 2.455128 18 C 6.301609 5.876496 5.296521 4.364270 2.817897 19 C 5.736671 4.926412 4.479320 3.862809 2.419530 20 C 4.799742 3.861437 3.151871 2.664970 1.472723 21 C 5.476746 4.793650 2.596008 1.470691 1.576998 22 C 6.613404 6.178236 3.879831 2.616475 2.672837 23 C 8.507379 8.407691 6.081784 4.784634 4.870257 24 C 8.799944 8.380376 6.032931 4.829374 4.727909 25 C 10.199932 9.650567 7.310536 6.184390 5.971164 26 C 11.283922 10.871177 8.487240 7.328253 7.192399 27 C 12.576861 12.063749 9.692102 8.580003 8.371254 28 C 12.886702 12.168246 9.870699 8.846084 8.514850 29 C 11.959885 11.100360 8.888118 7.934492 7.522052 30 C 10.594225 9.795729 7.560137 6.563605 6.187262 31 C 14.286417 13.507464 11.232836 10.244285 9.877596 32 H 1.080337 3.136958 4.464033 4.875848 5.403431 33 H 3.152285 1.080382 2.873136 4.072102 4.445732 34 H 5.143224 5.499754 4.171749 2.767609 2.225315 35 H 7.367413 6.925164 6.324203 5.353292 3.797977 36 H 5.946040 4.885593 2.758299 2.183098 2.211265 37 H 9.279890 9.330889 7.024889 5.724166 5.842420 38 H 11.209943 10.983666 8.583402 7.379573 7.363792 39 H 13.429693 13.003454 10.606688 9.474199 9.311773 40 H 12.391112 11.382553 9.276293 8.418977 7.924146 41 H 9.918385 8.985062 6.850105 5.939710 5.478693 42 H 4.144573 2.665206 1.087215 2.176824 2.905365 43 H 3.901692 3.166286 1.093417 2.118009 3.549803 16 17 18 19 20 16 C 0.000000 17 C 1.346373 0.000000 18 C 2.416778 1.454251 0.000000 19 C 2.754905 2.366231 1.344714 0.000000 20 C 2.442854 2.734541 2.360007 1.331638 0.000000 21 C 2.635790 3.729703 4.053408 3.627606 2.650292 22 C 3.089134 4.131500 4.647576 4.579746 3.876027 23 C 4.715025 5.565783 6.305349 6.611360 6.135430 24 C 4.826654 5.564435 5.995122 6.177811 5.774945 25 C 6.085688 6.648929 6.891019 7.098096 6.843795 26 C 7.163107 7.714973 8.071247 8.387353 8.151096 27 C 8.370657 8.819090 9.042348 9.359284 9.214998 28 C 8.645391 8.994479 8.991563 9.218651 9.160307 29 C 7.787843 8.110165 7.959111 8.072271 8.028252 30 C 6.474287 6.895762 6.840528 6.928216 6.786588 31 C 10.012255 10.289769 10.203658 10.435118 10.444827 32 H 5.563638 6.194282 6.871981 6.461867 5.635683 33 H 5.556531 6.165446 6.042526 4.923805 3.905744 34 H 1.082965 2.110087 3.401646 3.837565 3.432534 35 H 3.303770 2.192118 1.088488 2.162146 3.331833 36 H 3.478011 4.384819 4.369766 3.695079 2.728131 37 H 5.534586 6.327690 7.157044 7.570163 7.139068 38 H 7.216936 7.843948 8.383742 8.763214 8.462715 39 H 9.235933 9.686026 9.981586 10.356095 10.211873 40 H 8.282684 8.516538 8.184005 8.214879 8.247416 41 H 5.920401 6.316251 6.109575 6.061653 5.921946 42 H 4.312428 5.251396 5.267087 4.249700 2.949906 43 H 4.673391 5.869028 6.283393 5.520062 4.194489 21 22 23 24 25 21 C 0.000000 22 C 1.477657 0.000000 23 C 3.889579 2.424199 0.000000 24 C 3.613462 2.216835 1.368126 0.000000 25 C 4.865328 3.587591 2.539496 1.475099 0.000000 26 C 6.098216 4.721857 3.021850 2.507013 1.401242 27 C 7.283445 5.974024 4.404998 3.778196 2.421907 28 C 7.450500 6.306169 5.207024 4.267420 2.792436 29 C 6.489555 5.518522 4.953533 3.764709 2.421947 30 C 5.127979 4.132446 3.772593 2.485698 1.400713 31 C 8.831510 7.726940 6.620850 5.705463 4.230491 32 H 6.302757 7.328516 9.052078 9.466487 10.896487 33 H 5.008012 6.459187 8.793444 8.603546 9.777791 34 H 2.963127 3.062303 4.264801 4.678775 6.025575 35 H 4.864884 5.264503 6.675279 6.277671 6.987812 36 H 1.085472 2.131598 4.486774 3.911878 4.945156 37 H 4.931902 3.483238 1.080151 2.212448 2.944497 38 H 6.292966 4.840175 2.721856 2.734282 2.162293 39 H 8.228163 6.868698 5.067235 4.654206 3.406296 40 H 6.952309 6.156870 5.896779 4.634944 3.406508 41 H 4.472200 3.734564 4.039488 2.676457 2.147038 42 H 2.750462 4.143233 6.478338 6.199525 7.344442 43 H 3.083615 4.112611 6.090831 6.131670 7.406696 26 27 28 29 30 26 C 0.000000 27 C 1.385601 0.000000 28 C 2.407621 1.400170 0.000000 29 C 2.790191 2.427735 1.398989 0.000000 30 C 2.415950 2.790780 2.407958 1.386779 0.000000 31 C 3.721768 2.455663 1.438056 2.455760 3.722947 32 H 11.918949 13.239480 13.621982 12.748498 11.372593 33 H 11.055577 12.178654 12.164582 11.024120 9.775031 34 H 6.956591 8.235266 8.682497 7.968545 6.638602 35 H 8.116352 8.970980 8.839227 7.825129 6.833494 36 H 6.263602 7.328446 7.312513 6.227964 4.937470 37 H 2.911570 4.245241 5.281593 5.310431 4.312638 38 H 1.084606 2.133406 3.386010 3.874705 3.403868 39 H 2.149171 1.084108 2.156472 3.408373 3.874860 40 H 3.874444 3.408536 2.155254 1.084278 2.150376 41 H 3.394242 3.874150 3.393986 2.147747 1.083436 42 H 8.602870 9.718200 9.743760 8.660429 7.392794 43 H 8.496222 9.712070 9.966214 9.063828 7.750147 31 32 33 34 35 31 C 0.000000 32 H 15.035330 0.000000 33 H 13.455347 4.168320 0.000000 34 H 10.079289 5.534209 6.128276 0.000000 35 H 9.965267 7.906855 7.034087 4.186773 0.000000 36 H 8.631859 6.869644 4.864762 3.973982 5.109789 37 H 6.623753 9.745811 9.771040 4.956301 7.468469 38 H 4.586973 11.771686 11.265183 6.849736 8.493000 39 H 2.673709 14.052975 13.156669 9.019710 9.893379 40 H 2.673929 13.224240 11.209354 8.583942 7.984315 41 H 4.600647 10.744412 8.894450 6.236522 6.141143 42 H 11.052202 5.193836 2.568150 4.797461 6.236467 43 H 11.327789 4.809614 3.515256 4.759769 7.294838 36 37 38 39 40 36 H 0.000000 37 H 5.560063 0.000000 38 H 6.612135 2.250243 0.000000 39 H 8.327212 4.697661 2.460611 0.000000 40 H 6.551283 6.332479 4.958928 4.301166 0.000000 41 H 4.135989 4.786154 4.295886 4.958245 2.483251 42 H 2.486253 7.485708 8.829898 10.684583 8.929338 43 H 3.235733 6.970344 8.522487 10.578668 9.506072 41 42 43 41 H 0.000000 42 H 6.578704 0.000000 43 H 7.127451 1.780691 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): 0.3272434 0.0637585 0.0618398 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 2865.9739728595 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.002219 -0.000713 0.000400 Rot= 1.000000 0.000011 0.000013 -0.000058 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= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2101 373. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2395 2012. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195210 A.U. after 8 cycles NFock= 8 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 -0.000039559 -0.000073943 -0.000009345 2 9 -0.000074929 -0.000066353 -0.000011561 3 9 -0.000066537 -0.000028016 0.000076929 4 8 0.000006474 -0.000080521 -0.000182222 5 1 -0.000019369 0.000041248 0.000218172 6 7 0.000057832 0.000096486 -0.000261796 7 7 0.000022024 0.000036311 0.000027905 8 7 0.000037325 -0.000035643 -0.000160643 9 7 -0.000007608 0.000051237 0.000045944 10 7 -0.000016201 0.000051939 0.000057292 11 6 0.000001875 -0.000031610 0.000145811 12 6 -0.000096488 -0.000050618 0.000155707 13 6 -0.000051656 0.000014121 0.000020317 14 6 0.000143205 0.000042949 -0.000030027 15 6 -0.000097920 -0.000000630 0.000169334 16 6 -0.000008721 0.000065922 -0.000002326 17 6 0.000103983 0.000024613 -0.000024639 18 6 -0.000081657 0.000050272 0.000034822 19 6 0.000045059 -0.000031130 -0.000095964 20 6 0.000079509 0.000047757 -0.000029331 21 6 -0.000056429 -0.000032684 -0.000080797 22 6 0.000005303 -0.000012464 0.000018317 23 6 0.000031330 0.000015191 -0.000023689 24 6 0.000002984 0.000000584 -0.000004220 25 6 0.000011301 0.000065413 -0.000004475 26 6 0.000014811 -0.000057962 -0.000075565 27 6 -0.000042960 0.000044149 0.000135123 28 6 0.000014870 -0.000037470 -0.000077843 29 6 -0.000007011 0.000100482 0.000083492 30 6 0.000000214 -0.000102913 -0.000050941 31 6 0.000014578 -0.000085834 -0.000042894 32 1 0.000002989 0.000015210 0.000010572 33 1 0.000005559 -0.000023313 0.000016785 34 1 0.000002838 0.000006486 -0.000003295 35 1 0.000033675 -0.000009789 0.000026149 36 1 0.000009168 -0.000001283 -0.000029472 37 1 0.000016778 0.000003281 -0.000027802 38 1 0.000001372 0.000026372 0.000018191 39 1 0.000010688 -0.000000657 -0.000025476 40 1 0.000000485 -0.000029605 -0.000015456 41 1 -0.000002415 0.000008307 0.000011047 42 1 0.000010795 -0.000019498 0.000004165 43 1 -0.000017564 0.000003610 -0.000006296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261796 RMS 0.000063384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222650 RMS 0.000033132 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= -8.95D-07 DEPred=-8.23D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.00D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00231 0.00693 0.01051 0.01102 0.01131 Eigenvalues --- 0.01443 0.01497 0.01598 0.01688 0.01716 Eigenvalues --- 0.01787 0.01803 0.01841 0.01918 0.02028 Eigenvalues --- 0.02091 0.02100 0.02139 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02333 0.02354 0.02383 0.02464 0.02515 Eigenvalues --- 0.02529 0.02563 0.02638 0.02921 0.03396 Eigenvalues --- 0.03502 0.04692 0.05711 0.05782 0.06789 Eigenvalues --- 0.07869 0.09170 0.09329 0.11339 0.12748 Eigenvalues --- 0.13973 0.15750 0.15868 0.15990 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16015 0.16060 Eigenvalues --- 0.16390 0.17848 0.18015 0.20400 0.21028 Eigenvalues --- 0.22014 0.22564 0.22971 0.23110 0.23316 Eigenvalues --- 0.23879 0.24114 0.24330 0.24543 0.24660 Eigenvalues --- 0.24996 0.25011 0.25102 0.25863 0.26386 Eigenvalues --- 0.29790 0.30048 0.30380 0.31467 0.33195 Eigenvalues --- 0.33374 0.33933 0.34267 0.34444 0.35021 Eigenvalues --- 0.35092 0.35100 0.35230 0.35290 0.35382 Eigenvalues --- 0.35438 0.35467 0.35536 0.35617 0.35671 Eigenvalues --- 0.35918 0.35960 0.36607 0.40013 0.41884 Eigenvalues --- 0.42494 0.43393 0.44892 0.45789 0.46288 Eigenvalues --- 0.46731 0.47774 0.48061 0.48938 0.49379 Eigenvalues --- 0.50325 0.51467 0.51828 0.53866 0.54595 Eigenvalues --- 0.55062 0.56981 0.58166 0.59782 0.62411 Eigenvalues --- 0.64058 0.68195 1.29705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.47732650D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40644 -0.03859 -0.26131 -0.23367 0.04055 RFO-DIIS coefs: 0.01720 0.06209 0.00306 -0.00042 0.00464 Iteration 1 RMS(Cart)= 0.00107883 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00004 0.00026 -0.00002 0.00023 3.29546 R2 3.23959 -0.00003 -0.00000 -0.00006 -0.00007 3.23953 R3 2.53478 0.00009 -0.00042 0.00030 -0.00011 2.53467 R4 2.55024 -0.00009 0.00032 -0.00026 0.00006 2.55031 R5 1.84855 -0.00022 0.00001 -0.00030 -0.00029 1.84826 R6 2.60677 0.00004 0.00029 -0.00008 0.00021 2.60698 R7 2.56047 0.00008 0.00007 0.00010 0.00017 2.56064 R8 2.49769 0.00011 -0.00022 0.00027 0.00005 2.49774 R9 2.55210 -0.00011 0.00028 -0.00024 0.00004 2.55214 R10 2.49625 -0.00002 -0.00010 0.00001 -0.00009 2.49616 R11 2.53476 -0.00007 0.00022 -0.00023 -0.00001 2.53475 R12 2.74911 0.00006 -0.00004 0.00008 0.00003 2.74915 R13 2.45735 0.00005 -0.00011 0.00009 -0.00002 2.45733 R14 2.60357 -0.00002 0.00029 -0.00017 0.00012 2.60369 R15 2.18815 0.00008 0.00003 0.00002 0.00005 2.18820 R16 2.04154 -0.00002 -0.00003 0.00000 -0.00003 2.04151 R17 2.04163 -0.00001 -0.00004 0.00001 -0.00004 2.04159 R18 2.86574 -0.00001 0.00037 -0.00024 0.00013 2.86587 R19 2.05454 -0.00001 -0.00005 -0.00001 -0.00006 2.05448 R20 2.06626 -0.00001 -0.00016 0.00007 -0.00010 2.06616 R21 2.94416 0.00005 -0.00024 0.00041 0.00017 2.94434 R22 2.77920 -0.00001 -0.00012 0.00003 -0.00009 2.77911 R23 2.80229 -0.00003 -0.00017 -0.00003 -0.00020 2.80209 R24 2.78304 0.00000 0.00010 -0.00001 0.00009 2.78313 R25 2.98009 -0.00005 -0.00029 -0.00008 -0.00037 2.97972 R26 2.54428 -0.00002 0.00017 -0.00012 0.00006 2.54433 R27 2.04651 -0.00001 -0.00001 0.00000 -0.00000 2.04650 R28 2.74814 0.00003 0.00006 -0.00003 0.00002 2.74816 R29 2.54114 0.00004 0.00001 0.00007 0.00008 2.54122 R30 2.05694 -0.00002 0.00006 -0.00007 -0.00001 2.05693 R31 2.51643 -0.00001 -0.00020 0.00011 -0.00009 2.51634 R32 2.79237 0.00001 0.00010 -0.00003 0.00007 2.79244 R33 2.05124 -0.00001 -0.00005 0.00002 -0.00003 2.05122 R34 2.58538 0.00002 -0.00001 0.00002 0.00001 2.58539 R35 2.04119 -0.00002 -0.00000 -0.00004 -0.00004 2.04115 R36 2.78753 0.00001 -0.00002 0.00003 0.00001 2.78754 R37 2.64796 0.00002 0.00009 -0.00003 0.00006 2.64802 R38 2.64696 -0.00004 0.00035 -0.00025 0.00009 2.64706 R39 2.61841 0.00007 -0.00018 0.00020 0.00003 2.61843 R40 2.04961 -0.00003 -0.00004 -0.00004 -0.00007 2.04954 R41 2.64594 -0.00004 0.00019 -0.00016 0.00003 2.64597 R42 2.04867 -0.00002 0.00001 -0.00005 -0.00004 2.04863 R43 2.64371 -0.00000 0.00012 -0.00007 0.00006 2.64376 R44 2.71753 0.00000 -0.00026 0.00015 -0.00012 2.71741 R45 2.62063 0.00006 -0.00027 0.00023 -0.00005 2.62059 R46 2.04899 -0.00003 0.00004 -0.00008 -0.00004 2.04895 R47 2.04740 -0.00000 -0.00008 0.00004 -0.00004 2.04736 A1 1.55359 -0.00004 0.00019 -0.00022 -0.00004 1.55356 A2 1.86984 0.00002 -0.00020 0.00025 0.00004 1.86989 A3 1.79510 -0.00016 0.00029 -0.00036 -0.00007 1.79503 A4 1.79489 -0.00002 0.00011 -0.00006 0.00005 1.79495 A5 1.91174 0.00003 -0.00010 0.00007 -0.00003 1.91171 A6 2.09763 0.00001 -0.00041 0.00022 -0.00019 2.09743 A7 2.27380 -0.00004 0.00052 -0.00029 0.00023 2.27403 A8 1.94963 -0.00004 0.00005 -0.00010 -0.00005 1.94958 A9 1.99866 0.00008 -0.00018 0.00018 -0.00000 1.99866 A10 2.15952 -0.00004 0.00021 -0.00016 0.00005 2.15957 A11 2.12501 -0.00004 -0.00003 -0.00002 -0.00005 2.12496 A12 1.92436 0.00007 -0.00012 0.00017 0.00005 1.92441 A13 2.21667 -0.00001 0.00020 -0.00005 0.00015 2.21682 A14 2.14214 -0.00005 -0.00008 -0.00012 -0.00020 2.14194 A15 1.92477 0.00008 -0.00017 0.00017 -0.00001 1.92476 A16 1.88742 -0.00003 0.00024 -0.00004 0.00020 1.88763 A17 1.90417 -0.00002 0.00006 -0.00012 -0.00006 1.90412 A18 1.96183 -0.00002 0.00032 -0.00013 0.00019 1.96202 A19 1.87416 -0.00002 -0.00052 0.00019 -0.00033 1.87383 A20 1.91097 0.00001 0.00006 -0.00007 -0.00001 1.91096 A21 1.97972 -0.00000 -0.00038 0.00014 -0.00024 1.97948 A22 2.00757 0.00001 -0.00014 0.00010 -0.00004 2.00753 A23 2.00169 -0.00002 -0.00005 -0.00007 -0.00012 2.00158 A24 2.11714 0.00001 0.00040 -0.00009 0.00031 2.11745 A25 2.10643 0.00003 0.00042 -0.00007 0.00034 2.10677 A26 2.03459 0.00004 -0.00028 0.00002 -0.00026 2.03433 A27 2.14845 -0.00004 -0.00030 -0.00011 -0.00041 2.14804 A28 1.94575 -0.00001 0.00015 -0.00006 0.00009 1.94584 A29 2.07547 0.00002 0.00013 0.00022 0.00035 2.07582 A30 2.10580 0.00001 0.00017 -0.00000 0.00017 2.10597 A31 2.10001 0.00003 0.00036 -0.00007 0.00030 2.10030 A32 2.08517 -0.00002 -0.00022 0.00006 -0.00016 2.08501 A33 2.09791 -0.00001 -0.00015 0.00001 -0.00014 2.09777 A34 2.11073 -0.00005 0.00035 -0.00033 0.00002 2.11074 A35 2.07392 0.00005 0.00013 0.00009 0.00022 2.07414 A36 2.08126 -0.00000 -0.00051 0.00020 -0.00030 2.08096 A37 2.01364 -0.00003 0.00004 -0.00005 -0.00001 2.01363 A38 2.06646 0.00003 -0.00019 0.00015 -0.00004 2.06642 A39 2.18280 0.00000 0.00016 -0.00016 0.00000 2.18280 A40 2.15932 0.00000 0.00019 -0.00015 0.00003 2.15935 A41 2.06235 -0.00004 -0.00028 0.00003 -0.00025 2.06210 A42 2.13136 0.00003 0.00024 -0.00013 0.00011 2.13148 A43 2.07998 0.00001 0.00007 0.00013 0.00020 2.08017 A44 2.18351 0.00002 -0.00004 0.00007 0.00002 2.18353 A45 2.03335 -0.00005 -0.00015 -0.00005 -0.00020 2.03315 A46 2.13030 0.00000 -0.00012 0.00011 -0.00001 2.13029 A47 1.93657 -0.00003 0.00029 -0.00030 -0.00002 1.93655 A48 1.94815 0.00002 0.00006 0.00001 0.00007 1.94822 A49 1.99284 0.00004 -0.00018 0.00020 0.00002 1.99285 A50 2.19268 -0.00002 -0.00017 0.00004 -0.00013 2.19255 A51 2.09760 -0.00001 0.00034 -0.00023 0.00012 2.09772 A52 1.93195 0.00005 -0.00017 0.00022 0.00006 1.93201 A53 2.10130 -0.00005 0.00042 -0.00036 0.00006 2.10136 A54 2.24992 -0.00000 -0.00025 0.00014 -0.00012 2.24981 A55 1.99669 -0.00001 0.00011 -0.00009 0.00002 1.99671 A56 2.07847 -0.00000 0.00003 -0.00002 0.00001 2.07848 A57 2.20800 0.00001 -0.00014 0.00011 -0.00003 2.20797 A58 2.11653 0.00000 -0.00014 0.00009 -0.00005 2.11648 A59 2.08731 0.00001 0.00003 -0.00001 0.00003 2.08733 A60 2.07934 -0.00001 0.00011 -0.00008 0.00003 2.07937 A61 2.10654 0.00000 -0.00006 0.00004 -0.00002 2.10652 A62 2.10043 0.00001 0.00005 0.00003 0.00007 2.10050 A63 2.07618 -0.00002 0.00002 -0.00007 -0.00005 2.07613 A64 2.08733 -0.00002 -0.00005 -0.00002 -0.00007 2.08725 A65 2.10272 -0.00000 -0.00001 -0.00002 -0.00003 2.10269 A66 2.09313 0.00003 0.00006 0.00004 0.00011 2.09324 A67 2.09954 0.00003 0.00012 0.00001 0.00014 2.09968 A68 2.09104 -0.00003 -0.00010 0.00002 -0.00008 2.09096 A69 2.09260 -0.00001 -0.00002 -0.00004 -0.00006 2.09255 A70 2.08781 -0.00003 -0.00004 -0.00006 -0.00010 2.08772 A71 2.09264 0.00003 0.00002 0.00007 0.00009 2.09273 A72 2.10273 0.00000 0.00002 -0.00001 0.00001 2.10274 A73 2.10579 0.00002 -0.00008 0.00010 0.00002 2.10581 A74 2.07787 0.00000 0.00003 0.00000 0.00003 2.07790 A75 2.09953 -0.00002 0.00005 -0.00010 -0.00006 2.09947 A76 3.14083 0.00006 -0.00002 0.00022 0.00020 3.14104 A77 3.14182 -0.00002 0.00008 -0.00049 -0.00041 3.14141 D1 0.00923 -0.00001 0.00011 -0.00008 0.00002 0.00926 D2 3.13806 -0.00000 -0.00022 0.00022 -0.00000 3.13806 D3 -0.01046 0.00001 -0.00009 0.00009 0.00000 -0.01046 D4 3.12680 0.00000 -0.00001 -0.00000 -0.00001 3.12678 D5 -0.89678 0.00001 -0.00033 0.00025 -0.00008 -0.89686 D6 1.64819 0.00003 -0.00037 0.00044 0.00007 1.64826 D7 2.86901 -0.00001 -0.00047 0.00029 -0.00018 2.86883 D8 -0.00696 0.00001 -0.00004 -0.00005 -0.00009 -0.00705 D9 3.13447 -0.00000 -0.00000 -0.00003 -0.00003 3.13444 D10 0.00569 -0.00000 -0.00006 0.00009 0.00002 0.00571 D11 -3.12956 -0.00001 -0.00024 -0.00008 -0.00032 -3.12987 D12 -0.00135 0.00001 -0.00016 0.00006 -0.00010 -0.00145 D13 3.13468 0.00001 0.00082 -0.00042 0.00040 3.13508 D14 0.00524 -0.00001 0.00013 -0.00001 0.00012 0.00536 D15 -3.13619 0.00000 0.00009 -0.00003 0.00006 -3.13612 D16 -0.00292 -0.00000 0.00015 -0.00010 0.00005 -0.00287 D17 3.13265 0.00001 0.00032 0.00006 0.00037 3.13302 D18 -3.13821 -0.00000 -0.00095 0.00044 -0.00051 -3.13872 D19 -0.00265 0.00001 -0.00078 0.00060 -0.00019 -0.00283 D20 -0.82900 -0.00001 -0.00126 0.00004 -0.00122 -0.83022 D21 -2.98056 -0.00002 -0.00171 0.00012 -0.00159 -2.98215 D22 1.22544 -0.00000 -0.00196 0.00030 -0.00166 1.22377 D23 2.30573 -0.00001 -0.00006 -0.00055 -0.00061 2.30512 D24 0.15416 -0.00002 -0.00051 -0.00047 -0.00098 0.15319 D25 -1.92302 -0.00000 -0.00076 -0.00029 -0.00105 -1.92407 D26 -0.00523 0.00000 -0.00010 0.00005 -0.00005 -0.00527 D27 -3.13482 0.00000 0.00021 -0.00023 -0.00002 -3.13484 D28 -0.00319 0.00000 0.00003 0.00002 0.00005 -0.00314 D29 -3.13761 0.00000 -0.00004 0.00010 0.00006 -3.13755 D30 1.20281 0.00001 0.00048 0.00015 0.00063 1.20343 D31 -1.30048 -0.00001 0.00075 -0.00013 0.00062 -1.29985 D32 -2.60436 0.00001 0.00043 0.00012 0.00054 -2.60382 D33 -2.97278 0.00002 0.00088 0.00013 0.00101 -2.97177 D34 0.80712 -0.00000 0.00115 -0.00014 0.00101 0.80813 D35 -0.49676 0.00002 0.00083 0.00010 0.00093 -0.49583 D36 -0.87005 0.00000 0.00081 0.00009 0.00090 -0.86915 D37 2.90985 -0.00002 0.00108 -0.00019 0.00089 2.91075 D38 1.60597 0.00000 0.00076 0.00005 0.00081 1.60678 D39 -0.03856 -0.00004 -0.00034 -0.00041 -0.00076 -0.03932 D40 -2.56177 -0.00002 0.00038 -0.00013 0.00025 -2.56153 D41 2.45533 -0.00002 -0.00069 -0.00013 -0.00082 2.45452 D42 -0.06788 0.00001 0.00004 0.00015 0.00019 -0.06769 D43 0.07274 0.00000 0.00002 0.00012 0.00013 0.07288 D44 2.66678 -0.00001 -0.00025 0.00017 -0.00008 2.66670 D45 -2.39551 -0.00000 0.00018 0.00007 0.00026 -2.39525 D46 0.19853 -0.00001 -0.00009 0.00013 0.00005 0.19857 D47 -2.88326 0.00002 0.00182 0.00024 0.00206 -2.88120 D48 0.27406 0.00002 0.00192 -0.00013 0.00179 0.27585 D49 -0.29076 -0.00001 0.00104 -0.00003 0.00101 -0.28975 D50 2.86656 -0.00001 0.00114 -0.00040 0.00074 2.86730 D51 2.28351 0.00001 0.00183 0.00022 0.00205 2.28556 D52 -0.84236 0.00000 0.00193 -0.00014 0.00178 -0.84057 D53 0.08363 -0.00002 -0.00266 -0.00036 -0.00302 0.08061 D54 3.08079 -0.00001 -0.00244 -0.00012 -0.00256 3.07823 D55 -2.46697 -0.00001 -0.00184 -0.00012 -0.00196 -2.46893 D56 0.53018 -0.00001 -0.00162 0.00012 -0.00149 0.52869 D57 1.25314 -0.00003 -0.00263 -0.00046 -0.00309 1.25005 D58 -2.03288 -0.00003 -0.00241 -0.00022 -0.00263 -2.03551 D59 -0.19983 0.00001 -0.00039 -0.00024 -0.00063 -0.20046 D60 -2.55364 0.00001 -0.00072 0.00000 -0.00071 -2.55435 D61 2.32148 0.00002 0.00047 0.00003 0.00050 2.32198 D62 -0.03233 0.00002 0.00014 0.00027 0.00041 -0.03191 D63 3.13558 0.00000 -0.00052 0.00023 -0.00030 3.13528 D64 -0.20702 0.00000 -0.00067 0.00003 -0.00064 -0.20766 D65 -0.02185 0.00001 -0.00063 0.00060 -0.00003 -0.02188 D66 2.91873 0.00001 -0.00078 0.00040 -0.00038 2.91836 D67 -2.82997 -0.00001 0.00065 -0.00033 0.00032 -2.82965 D68 0.51569 0.00001 0.00058 -0.00003 0.00055 0.51624 D69 0.50837 0.00001 0.00077 -0.00009 0.00068 0.50905 D70 -2.42916 0.00002 0.00070 0.00021 0.00091 -2.42825 D71 -0.27159 -0.00003 -0.00152 0.00021 -0.00130 -0.27289 D72 2.65045 -0.00003 -0.00149 -0.00007 -0.00156 2.64890 D73 2.73382 0.00003 0.00210 0.00007 0.00218 2.73599 D74 -0.25739 0.00003 0.00192 -0.00020 0.00172 -0.25567 D75 -0.12407 -0.00003 0.00067 -0.00012 0.00055 -0.12352 D76 3.00406 -0.00002 0.00032 0.00020 0.00052 3.00458 D77 1.19320 0.00003 0.00057 0.00021 0.00078 1.19397 D78 -1.96186 0.00003 0.00022 0.00053 0.00075 -1.96111 D79 -2.74073 0.00000 0.00098 -0.00016 0.00083 -2.73991 D80 0.38739 0.00001 0.00063 0.00017 0.00080 0.38819 D81 0.01009 -0.00001 0.00005 -0.00008 -0.00003 0.01005 D82 -3.13931 -0.00001 0.00013 -0.00017 -0.00004 -3.13935 D83 -3.12670 -0.00000 -0.00003 0.00002 -0.00001 -3.12672 D84 0.00709 -0.00000 0.00005 -0.00006 -0.00002 0.00707 D85 -3.01621 -0.00000 -0.00021 -0.00012 -0.00034 -3.01654 D86 0.12634 -0.00000 -0.00020 -0.00017 -0.00038 0.12596 D87 0.13352 -0.00000 -0.00029 -0.00003 -0.00033 0.13319 D88 -3.00713 -0.00000 -0.00029 -0.00008 -0.00037 -3.00750 D89 -3.13344 -0.00000 0.00001 -0.00003 -0.00002 -3.13346 D90 0.01712 -0.00000 -0.00008 0.00002 -0.00006 0.01706 D91 0.00721 0.00000 0.00000 0.00002 0.00002 0.00723 D92 -3.12542 0.00000 -0.00009 0.00007 -0.00002 -3.12544 D93 3.13497 0.00000 -0.00000 0.00003 0.00002 3.13500 D94 -0.00525 0.00000 -0.00003 0.00006 0.00003 -0.00522 D95 -0.00569 -0.00000 0.00000 -0.00002 -0.00001 -0.00571 D96 3.13727 0.00000 -0.00002 0.00001 -0.00001 3.13726 D97 -0.00371 -0.00000 0.00001 -0.00003 -0.00002 -0.00372 D98 -3.14092 -0.00000 -0.00004 0.00002 -0.00002 -3.14094 D99 3.12904 -0.00000 0.00011 -0.00008 0.00003 3.12907 D100 -0.00817 -0.00000 0.00005 -0.00003 0.00002 -0.00815 D101 -0.00139 0.00000 -0.00003 0.00004 0.00001 -0.00138 D102 -3.14054 0.00000 -0.00001 0.00003 0.00003 -3.14051 D103 3.13585 0.00000 0.00002 -0.00000 0.00001 3.13587 D104 -0.00330 0.00000 0.00004 -0.00002 0.00003 -0.00327 D105 0.00288 -0.00000 0.00004 -0.00005 -0.00001 0.00287 D106 -3.14009 0.00000 0.00000 0.00001 0.00001 -3.14008 D107 -3.14116 -0.00000 0.00001 -0.00004 -0.00002 -3.14118 D108 -0.00094 -0.00000 -0.00002 0.00002 -0.00001 -0.00095 D109 0.00071 0.00000 -0.00003 0.00003 0.00001 0.00071 D110 3.14091 0.00000 -0.00001 0.00000 -0.00000 3.14091 D111 -3.13950 -0.00000 0.00001 -0.00002 -0.00001 -3.13951 D112 0.00070 -0.00000 0.00003 -0.00005 -0.00002 0.00069 Item Value Threshold Converged? Maximum Force 0.000223 0.000002 NO RMS Force 0.000033 0.000001 NO Maximum Displacement 0.005819 0.000006 NO RMS Displacement 0.001079 0.000004 NO Predicted change in Energy=-6.328114D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.616603 5.313728 7.282736 2 9 0 -1.116605 7.946915 3.840699 3 9 0 3.888094 9.617254 3.861786 4 8 0 3.106302 5.627718 4.900883 5 1 0 3.254341 5.388653 3.964118 6 7 0 5.278564 7.434533 0.955324 7 7 0 4.362155 6.039159 2.465085 8 7 0 4.957323 7.079679 3.087210 9 7 0 2.048521 7.544567 8.477194 10 7 0 -0.374178 9.399408 15.456909 11 6 0 4.577905 6.298273 1.187933 12 6 0 5.495310 7.900648 2.173016 13 6 0 4.935510 7.173321 4.538816 14 6 0 3.532331 6.930132 5.060237 15 6 0 2.417819 8.009895 4.920309 16 6 0 1.058862 7.520434 4.585097 17 6 0 0.114349 8.377718 4.154098 18 6 0 0.349351 9.808459 4.266516 19 6 0 1.638393 10.187033 4.208017 20 6 0 2.662442 9.349408 4.359138 21 6 0 3.065615 7.582467 6.292888 22 6 0 2.282003 6.923887 7.358629 23 6 0 0.983416 5.533027 8.860630 24 6 0 1.312670 6.768953 9.346281 25 6 0 0.950164 7.318223 10.666442 26 6 0 0.333886 6.522081 11.641084 27 6 0 -0.010271 7.052790 12.873898 28 6 0 0.265268 8.397762 13.148940 29 6 0 0.885655 9.202242 12.187075 30 6 0 1.224109 8.661085 10.955944 31 6 0 -0.088730 8.952905 14.427348 32 1 0 4.217031 5.645375 0.406531 33 1 0 6.018548 8.807761 2.438628 34 1 0 0.827111 6.469194 4.703397 35 1 0 -0.475964 10.445633 4.579015 36 1 0 3.693403 8.374335 6.689176 37 1 0 0.408462 4.749844 9.332571 38 1 0 0.126354 5.476085 11.443325 39 1 0 -0.486388 6.433458 13.625554 40 1 0 1.097290 10.242565 12.407430 41 1 0 1.704304 9.274324 10.202859 42 1 0 5.319035 8.150691 4.820992 43 1 0 5.578636 6.394377 4.957241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.123643 0.000000 3 F 5.948353 5.276125 0.000000 4 O 2.826839 4.933113 4.196107 0.000000 5 H 3.701490 5.066074 4.277053 0.978057 0.000000 6 N 7.612090 7.034637 3.891684 4.852910 4.163646 7 N 5.592323 5.962270 3.870178 2.771203 1.974212 8 N 5.646365 6.181622 2.860508 2.970501 2.555129 9 N 2.567084 5.628231 5.383498 4.193234 5.144883 10 N 9.352705 11.730186 12.355618 11.737507 12.701833 11 C 6.847281 6.494815 4.317518 4.049846 3.207247 12 C 6.917063 6.819144 2.895138 4.279582 3.813149 13 C 4.690664 6.141165 2.743767 2.421979 2.518262 14 C 3.349967 4.912609 2.963693 1.379557 1.911783 15 C 3.673190 3.696171 2.421937 2.479748 2.912899 16 C 3.529573 2.338519 3.595051 2.806083 3.122536 17 C 4.629598 1.341289 3.982844 4.131824 4.339372 18 C 5.559327 2.407424 3.566941 5.047949 5.297650 19 C 5.762245 3.569742 2.346419 4.839645 5.069046 20 C 5.091946 4.064107 1.349564 3.787014 4.024173 21 C 2.868207 4.861791 3.275223 2.400078 3.204935 22 C 1.743883 4.997295 4.696985 2.898282 3.850337 23 C 1.714283 5.952869 7.078595 4.493908 5.399423 24 C 2.543279 6.131916 6.695170 4.927585 5.885829 25 C 3.988935 7.159438 7.760175 6.383448 7.345313 26 C 4.701135 8.061022 9.095601 7.342784 8.291533 27 C 6.077183 9.144513 10.148492 8.678297 9.633858 28 C 6.763854 9.421050 10.043070 9.152872 10.116830 29 C 6.301378 8.674496 8.859871 8.414101 9.368627 30 C 4.985108 7.524339 7.637941 7.029063 7.982247 31 C 8.197392 10.683898 11.308739 10.583885 11.548125 32 H 7.358968 6.748205 5.274733 4.629603 3.694469 33 H 7.419621 7.322381 2.686911 4.965536 4.653844 34 H 2.934517 2.589583 4.470818 2.437579 2.757816 35 H 6.166473 2.683117 4.499515 6.012364 6.313978 36 H 3.746028 5.606486 3.094654 3.329652 4.066081 37 H 2.445280 6.535117 8.107342 5.262021 6.109615 38 H 4.422409 8.090110 9.422298 7.190732 8.107434 39 H 6.775522 9.921246 11.162608 9.469769 10.412877 40 H 7.129208 9.141128 9.011528 9.037765 9.975112 41 H 4.921496 7.084957 6.715337 6.585916 7.511521 42 H 5.274139 6.513061 2.262404 3.356779 3.553315 43 H 4.719474 6.962995 3.800643 2.589089 2.720317 6 7 8 9 10 6 N 0.000000 7 N 2.250834 0.000000 8 N 2.184962 1.350536 0.000000 9 N 8.186807 6.615483 6.142408 0.000000 10 N 15.687900 14.230658 13.668047 7.617502 0.000000 11 C 1.355034 1.320910 2.088494 7.815648 15.418944 12 C 1.321748 2.198746 1.341332 7.193734 14.599965 13 C 3.609340 2.432164 1.454786 4.897280 12.343136 14 C 4.489328 2.866576 2.438402 3.775555 11.377562 15 C 4.923008 3.700321 3.267206 3.606153 10.988445 16 C 5.566733 4.195280 4.199516 4.016021 11.125666 17 C 6.147428 5.134733 5.126164 4.808775 11.359404 18 C 6.395049 5.792700 5.483649 5.073676 11.221217 19 C 5.604205 5.259425 4.682644 5.037529 11.454622 20 C 4.700723 4.175430 3.469287 4.537922 11.505828 21 C 5.780019 4.326071 3.756025 2.409795 9.955538 22 C 7.088192 5.390413 5.042483 1.300363 8.875001 23 C 9.195536 7.250865 7.177496 2.308195 7.765492 24 C 9.304809 7.561932 7.249553 1.377812 6.863274 25 C 10.632704 8.974405 8.576654 2.459762 5.388301 26 C 11.809652 10.032902 9.739396 3.741076 4.831241 27 C 13.044919 11.335297 10.975290 4.879701 3.508702 28 C 13.219124 11.682990 11.179944 5.072785 2.595940 29 C 12.189122 10.798530 10.192708 4.226508 3.509682 30 C 10.860729 9.424251 8.851819 2.840857 4.833046 31 C 14.581109 13.091831 12.552703 6.477314 1.157947 32 H 2.151537 2.100897 3.129105 8.570003 16.176706 33 H 2.152562 3.226375 2.129114 7.336283 14.515255 34 H 5.898760 4.206128 4.476986 4.109721 11.210142 35 H 7.437234 6.876998 6.563211 5.475856 10.928565 36 H 6.022709 4.872702 4.030855 2.567325 9.719523 37 H 10.055035 8.028474 8.069994 3.351408 7.729067 38 H 11.848163 9.943232 9.784397 4.095275 5.634878 39 H 13.956058 12.174560 11.878901 5.845164 3.487594 40 H 12.510749 11.277332 10.572143 4.861152 3.489334 41 H 10.083505 8.797933 8.125950 2.467482 5.651617 42 H 3.931655 3.305221 2.069759 4.942820 12.128261 43 H 4.145758 2.795863 2.086309 5.116124 12.438217 11 12 13 14 15 11 C 0.000000 12 C 2.092755 0.000000 13 C 3.481667 2.537595 0.000000 14 C 4.060444 3.623704 1.516552 0.000000 15 C 4.639639 4.126803 2.680328 1.558077 0.000000 16 C 5.041633 5.064067 3.892432 2.586941 1.482804 17 C 5.748526 5.753870 4.984192 3.820889 2.455270 18 C 6.299185 5.873958 5.296315 4.364186 2.817949 19 C 5.734465 4.923880 4.479159 3.862730 2.419668 20 C 4.799475 3.860463 3.151900 2.664797 1.472769 21 C 5.476927 4.793537 2.596281 1.470643 1.576802 22 C 6.613626 6.178187 3.880034 2.616480 2.672689 23 C 8.507422 8.407556 6.081750 4.784544 4.870166 24 C 8.800110 8.380390 6.033258 4.829394 4.727633 25 C 10.200144 9.650692 7.311072 6.184475 5.970801 26 C 11.284066 10.871295 8.487713 7.328308 7.192022 27 C 12.577060 12.063961 9.692723 8.580115 8.370857 28 C 12.886907 12.168458 9.871406 8.846172 8.514358 29 C 11.960220 11.100651 8.888966 7.934683 7.521643 30 C 10.594567 9.795981 7.560917 6.563798 6.186911 31 C 14.286590 13.507679 11.233565 10.244338 9.877036 32 H 1.080322 3.136992 4.463922 4.876104 5.403916 33 H 3.152336 1.080362 2.873179 4.071805 4.445287 34 H 5.143554 5.499452 4.171549 2.767312 2.225121 35 H 7.364890 6.922564 6.324056 5.353199 3.797799 36 H 5.946095 4.885382 2.758499 2.182913 2.211067 37 H 9.279925 9.330746 7.024777 5.724076 5.842388 38 H 11.210056 10.983753 8.583754 7.379617 7.363474 39 H 13.429808 13.003614 10.607223 9.474252 9.311330 40 H 12.391498 11.382899 9.277246 8.419198 7.923736 41 H 9.918838 8.985382 6.851007 5.939990 5.478432 42 H 4.144857 2.665590 1.087183 2.176996 2.906328 43 H 3.901074 3.166655 1.093364 2.117783 3.549933 16 17 18 19 20 16 C 0.000000 17 C 1.346403 0.000000 18 C 2.416600 1.454264 0.000000 19 C 2.754777 2.366271 1.344756 0.000000 20 C 2.442883 2.734777 2.360021 1.331589 0.000000 21 C 2.635803 3.730525 4.054542 3.628693 2.650286 22 C 3.089406 4.132961 4.649415 4.581344 3.876188 23 C 4.715470 5.567673 6.307712 6.613288 6.135741 24 C 4.826802 5.566225 5.997548 6.179896 5.775138 25 C 6.085677 6.650695 6.893570 7.100351 6.843953 26 C 7.163047 7.716640 8.073708 8.389523 8.151238 27 C 8.370542 8.820764 9.044892 9.361574 9.215150 28 C 8.645167 8.996131 8.994142 9.221013 9.160387 29 C 7.787718 8.111934 7.961808 8.074763 8.028402 30 C 6.474263 6.897606 6.843253 6.930704 6.786784 31 C 10.011935 10.291343 10.206194 10.437469 10.444856 32 H 5.563298 6.192088 6.869475 6.459669 5.635575 33 H 5.555450 6.163387 6.040063 4.921269 3.904508 34 H 1.082963 2.110029 3.401442 3.837435 3.432578 35 H 3.303409 2.192098 1.088481 2.162179 3.331613 36 H 3.478089 4.385916 4.371347 3.696632 2.728136 37 H 5.535133 6.329657 7.159469 7.572107 7.139429 38 H 7.216940 7.845537 8.386047 8.765214 8.462865 39 H 9.235756 9.687596 9.984022 10.358283 10.211972 40 H 8.282535 8.518294 8.186718 8.217436 8.247572 41 H 5.920471 6.318178 6.112395 6.064282 5.922224 42 H 4.312998 5.252147 5.268149 4.250830 2.950884 43 H 4.672778 5.868315 6.283190 5.520063 4.194535 21 22 23 24 25 21 C 0.000000 22 C 1.477694 0.000000 23 C 3.889609 2.424216 0.000000 24 C 3.613562 2.216838 1.368129 0.000000 25 C 4.865484 3.587607 2.539486 1.475105 0.000000 26 C 6.098357 4.721866 3.021761 2.507007 1.401273 27 C 7.283634 5.974054 4.404931 3.778204 2.421932 28 C 7.450645 6.306126 5.206923 4.267352 2.792362 29 C 6.489788 5.518567 4.953578 3.764751 2.421986 30 C 5.128221 4.132513 3.772667 2.485763 1.400762 31 C 8.831616 7.726841 6.620680 5.705332 4.230354 32 H 6.302958 7.328751 9.052108 9.466618 10.896633 33 H 5.007642 6.458883 8.793097 8.603353 9.777738 34 H 2.962559 3.061653 4.264203 4.677819 6.024442 35 H 4.865990 5.266434 6.678002 6.280446 6.990801 36 H 1.085457 2.131670 4.486900 3.912204 4.945642 37 H 4.931925 3.483255 1.080128 2.212370 2.944354 38 H 6.293100 4.840216 2.721785 2.734310 2.162333 39 H 8.228301 6.868687 5.067110 4.654175 3.406294 40 H 6.952558 6.156912 5.896822 4.634977 3.406533 41 H 4.472519 3.734693 4.039624 2.676562 2.147083 42 H 2.750865 4.143455 6.478305 6.199871 7.345020 43 H 3.083956 4.112765 6.090519 6.132083 7.407511 26 27 28 29 30 26 C 0.000000 27 C 1.385615 0.000000 28 C 2.407596 1.400185 0.000000 29 C 2.790308 2.427870 1.399019 0.000000 30 C 2.416040 2.790852 2.407893 1.386755 0.000000 31 C 3.721663 2.455565 1.437993 2.455691 3.722815 32 H 11.919001 13.239567 13.622079 12.748748 11.372870 33 H 11.055537 12.178729 12.164667 11.024265 9.775112 34 H 6.955398 8.234008 8.681143 7.967335 6.637494 35 H 8.119293 8.974037 8.842331 7.828321 6.836671 36 H 6.264071 7.329015 7.313085 6.228625 4.938111 37 H 2.911291 4.244985 5.281333 5.310344 4.312588 38 H 1.084567 2.133356 3.385944 3.874784 3.403944 39 H 2.149146 1.084088 2.156534 3.408503 3.874912 40 H 3.874542 3.408658 2.155318 1.084259 2.150344 41 H 3.394315 3.874200 3.393903 2.147672 1.083414 42 H 8.603356 9.718858 9.744554 8.661397 7.393683 43 H 8.496909 9.713025 9.967415 9.065246 7.751406 31 32 33 34 35 31 C 0.000000 32 H 15.035379 0.000000 33 H 13.455457 4.168401 0.000000 34 H 10.077837 5.534735 6.127731 0.000000 35 H 9.968342 7.904195 7.031540 4.186352 0.000000 36 H 8.632414 6.869719 4.864290 3.973476 5.111425 37 H 6.623418 9.745838 9.770681 4.955874 7.471312 38 H 4.586822 11.771708 11.265105 6.848646 8.495761 39 H 2.673690 14.052964 13.156703 9.018395 9.896339 40 H 2.673936 13.224542 11.209570 8.582742 7.987519 41 H 4.600498 10.744818 8.894586 6.235568 6.144359 42 H 11.053034 5.194081 2.568407 4.797775 6.237573 43 H 11.329079 4.808735 3.515872 4.758889 7.294786 36 37 38 39 40 36 H 0.000000 37 H 5.560153 0.000000 38 H 6.612535 2.249954 0.000000 39 H 8.327724 4.697341 2.460516 0.000000 40 H 6.551986 6.332395 4.958987 4.301298 0.000000 41 H 4.136721 4.786180 4.295963 4.958275 2.483162 42 H 2.486526 7.485575 8.830218 10.685137 8.930460 43 H 3.236347 6.969842 8.522906 10.579494 9.507699 41 42 43 41 H 0.000000 42 H 6.579767 0.000000 43 H 7.128889 1.780617 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): 0.3272683 0.0637547 0.0618361 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 2865.9393003530 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.001277 -0.000240 0.000077 Rot= 1.000000 0.000003 0.000013 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1783. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2032 783. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2315 1625. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195283 A.U. after 8 cycles NFock= 8 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 -0.000023279 -0.000029529 -0.000014359 2 9 -0.000103664 -0.000072718 -0.000013406 3 9 -0.000079193 -0.000018872 0.000052537 4 8 0.000009215 0.000022470 -0.000078356 5 1 0.000001459 0.000007134 0.000098534 6 7 0.000020587 0.000064718 -0.000212695 7 7 -0.000005514 0.000036266 0.000068353 8 7 0.000031436 -0.000086262 -0.000151819 9 7 -0.000029359 0.000012934 0.000049801 10 7 0.000010909 0.000015248 0.000006654 11 6 0.000047143 0.000030933 0.000129097 12 6 -0.000079104 -0.000061018 0.000147132 13 6 -0.000102950 0.000018301 0.000019409 14 6 0.000146589 -0.000052212 -0.000050123 15 6 -0.000101299 0.000054401 0.000120640 16 6 -0.000035465 0.000016900 -0.000013303 17 6 0.000169771 0.000085020 0.000014849 18 6 -0.000066690 -0.000026024 -0.000003417 19 6 0.000008282 0.000026106 -0.000040350 20 6 0.000110484 0.000009456 -0.000032778 21 6 -0.000051816 -0.000031877 -0.000030405 22 6 0.000002449 -0.000053273 0.000010173 23 6 0.000035945 0.000044864 -0.000006324 24 6 0.000016194 0.000021576 -0.000018174 25 6 0.000013904 0.000071324 0.000011324 26 6 0.000024118 -0.000006412 -0.000073827 27 6 -0.000014855 0.000070058 0.000088388 28 6 0.000027163 -0.000053488 -0.000080641 29 6 -0.000024739 0.000047785 0.000095130 30 6 -0.000009092 -0.000144431 -0.000066958 31 6 -0.000034230 -0.000017135 0.000042853 32 1 0.000004272 0.000014704 -0.000004850 33 1 0.000006506 -0.000000631 -0.000002010 34 1 -0.000004468 0.000000459 -0.000007793 35 1 0.000030491 0.000006917 0.000013227 36 1 0.000009022 0.000017358 -0.000019480 37 1 0.000009201 -0.000012589 -0.000025536 38 1 -0.000000241 0.000002684 0.000006281 39 1 0.000005614 0.000000228 -0.000010124 40 1 -0.000000201 -0.000019775 -0.000006082 41 1 0.000004985 0.000010706 -0.000005611 42 1 0.000004339 -0.000006101 -0.000003560 43 1 0.000016081 -0.000016199 -0.000002400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212695 RMS 0.000055884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140609 RMS 0.000028114 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= -7.31D-07 DEPred=-6.33D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 9.68D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00221 0.00587 0.01051 0.01102 0.01134 Eigenvalues --- 0.01443 0.01483 0.01675 0.01710 0.01727 Eigenvalues --- 0.01787 0.01812 0.01837 0.01930 0.02037 Eigenvalues --- 0.02091 0.02103 0.02129 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02331 0.02377 0.02390 0.02454 0.02523 Eigenvalues --- 0.02526 0.02555 0.02682 0.02917 0.03229 Eigenvalues --- 0.03518 0.04718 0.05742 0.05814 0.06805 Eigenvalues --- 0.07977 0.09183 0.09272 0.11292 0.12769 Eigenvalues --- 0.14083 0.15701 0.15807 0.15975 0.15994 Eigenvalues --- 0.16000 0.16001 0.16006 0.16025 0.16153 Eigenvalues --- 0.16432 0.17727 0.17998 0.20328 0.21014 Eigenvalues --- 0.21998 0.22618 0.22930 0.23204 0.23334 Eigenvalues --- 0.23823 0.24035 0.24361 0.24564 0.24668 Eigenvalues --- 0.24997 0.25062 0.25278 0.25920 0.26684 Eigenvalues --- 0.29723 0.30065 0.30588 0.31589 0.33121 Eigenvalues --- 0.33351 0.33605 0.34258 0.34624 0.34996 Eigenvalues --- 0.35071 0.35170 0.35224 0.35327 0.35400 Eigenvalues --- 0.35430 0.35442 0.35552 0.35633 0.35727 Eigenvalues --- 0.35936 0.35963 0.36317 0.40300 0.41914 Eigenvalues --- 0.42482 0.42832 0.43412 0.45735 0.46391 Eigenvalues --- 0.46825 0.47720 0.48224 0.48979 0.49517 Eigenvalues --- 0.50794 0.51452 0.51857 0.53366 0.54474 Eigenvalues --- 0.55015 0.56926 0.58295 0.59883 0.62369 Eigenvalues --- 0.64518 0.65772 1.29906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-9.31953506D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33786 -0.04954 0.02315 -0.38034 -0.07630 RFO-DIIS coefs: 0.07790 0.05022 0.05877 -0.01619 -0.02554 Iteration 1 RMS(Cart)= 0.00109481 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29546 -0.00000 0.00027 -0.00013 0.00013 3.29559 R2 3.23953 -0.00001 -0.00008 0.00001 -0.00006 3.23946 R3 2.53467 0.00012 -0.00015 0.00021 0.00006 2.53473 R4 2.55031 -0.00009 0.00009 -0.00014 -0.00005 2.55025 R5 1.84826 -0.00010 -0.00032 0.00002 -0.00030 1.84796 R6 2.60698 -0.00003 0.00024 -0.00015 0.00009 2.60707 R7 2.56064 0.00003 0.00018 -0.00003 0.00016 2.56080 R8 2.49774 0.00007 -0.00001 0.00013 0.00012 2.49786 R9 2.55214 -0.00012 0.00003 -0.00012 -0.00008 2.55206 R10 2.49616 0.00001 -0.00009 0.00003 -0.00006 2.49610 R11 2.53475 -0.00006 0.00005 -0.00014 -0.00009 2.53466 R12 2.74915 0.00003 0.00008 -0.00003 0.00005 2.74920 R13 2.45733 0.00003 -0.00000 0.00002 0.00002 2.45734 R14 2.60369 -0.00006 0.00021 -0.00017 0.00004 2.60372 R15 2.18820 0.00001 0.00007 -0.00003 0.00004 2.18824 R16 2.04151 -0.00001 -0.00007 0.00004 -0.00003 2.04149 R17 2.04159 0.00000 -0.00007 0.00005 -0.00002 2.04157 R18 2.86587 -0.00005 0.00023 -0.00023 -0.00000 2.86587 R19 2.05448 -0.00001 -0.00007 0.00001 -0.00005 2.05443 R20 2.06616 0.00002 -0.00018 0.00014 -0.00004 2.06612 R21 2.94434 0.00006 0.00005 0.00032 0.00037 2.94471 R22 2.77911 0.00001 -0.00012 0.00005 -0.00007 2.77904 R23 2.80209 -0.00001 -0.00020 0.00001 -0.00019 2.80190 R24 2.78313 0.00001 -0.00002 0.00006 0.00004 2.78317 R25 2.97972 -0.00002 -0.00032 -0.00002 -0.00033 2.97939 R26 2.54433 -0.00004 0.00010 -0.00009 0.00001 2.54434 R27 2.04650 0.00000 -0.00003 0.00003 -0.00000 2.04650 R28 2.74816 -0.00001 0.00004 -0.00010 -0.00006 2.74810 R29 2.54122 0.00002 0.00012 -0.00000 0.00012 2.54134 R30 2.05693 -0.00002 -0.00001 -0.00002 -0.00003 2.05690 R31 2.51634 0.00002 -0.00006 0.00007 0.00000 2.51634 R32 2.79244 -0.00000 0.00010 -0.00006 0.00004 2.79248 R33 2.05122 0.00001 -0.00007 0.00007 -0.00001 2.05121 R34 2.58539 0.00000 0.00002 -0.00002 0.00000 2.58539 R35 2.04115 -0.00001 -0.00005 0.00002 -0.00003 2.04111 R36 2.78754 0.00001 0.00003 -0.00001 0.00002 2.78756 R37 2.64802 -0.00001 0.00012 -0.00009 0.00003 2.64805 R38 2.64706 -0.00009 0.00023 -0.00026 -0.00003 2.64703 R39 2.61843 0.00007 -0.00006 0.00014 0.00008 2.61851 R40 2.04954 -0.00001 -0.00010 0.00004 -0.00005 2.04948 R41 2.64597 -0.00006 0.00012 -0.00015 -0.00003 2.64593 R42 2.04863 -0.00001 -0.00004 -0.00000 -0.00004 2.04859 R43 2.64376 -0.00002 0.00010 -0.00009 0.00001 2.64377 R44 2.71741 0.00005 -0.00023 0.00021 -0.00002 2.71740 R45 2.62059 0.00008 -0.00015 0.00019 0.00005 2.62063 R46 2.04895 -0.00002 -0.00003 -0.00002 -0.00005 2.04890 R47 2.04736 0.00001 -0.00008 0.00007 -0.00001 2.04734 A1 1.55356 -0.00004 0.00007 -0.00014 -0.00007 1.55349 A2 1.86989 0.00002 -0.00006 0.00015 0.00009 1.86998 A3 1.79503 -0.00014 -0.00015 -0.00009 -0.00024 1.79479 A4 1.79495 -0.00005 -0.00009 0.00001 -0.00008 1.79487 A5 1.91171 0.00004 0.00003 0.00003 0.00006 1.91178 A6 2.09743 0.00002 -0.00028 0.00019 -0.00009 2.09734 A7 2.27403 -0.00007 0.00026 -0.00023 0.00003 2.27405 A8 1.94958 -0.00001 -0.00005 -0.00000 -0.00005 1.94952 A9 1.99866 0.00009 0.00014 0.00002 0.00016 1.99882 A10 2.15957 -0.00006 0.00004 -0.00012 -0.00008 2.15949 A11 2.12496 -0.00003 -0.00019 0.00011 -0.00008 2.12488 A12 1.92441 0.00005 0.00006 0.00004 0.00010 1.92451 A13 2.21682 -0.00003 0.00016 -0.00010 0.00006 2.21688 A14 2.14194 -0.00002 -0.00021 0.00006 -0.00016 2.14178 A15 1.92476 0.00005 -0.00003 0.00010 0.00007 1.92483 A16 1.88763 -0.00002 0.00020 -0.00010 0.00009 1.88772 A17 1.90412 -0.00002 0.00005 -0.00013 -0.00008 1.90404 A18 1.96202 -0.00002 0.00026 -0.00014 0.00012 1.96214 A19 1.87383 0.00000 -0.00044 0.00026 -0.00018 1.87365 A20 1.91096 0.00001 -0.00004 0.00001 -0.00003 1.91092 A21 1.97948 -0.00000 -0.00019 0.00006 -0.00013 1.97935 A22 2.00753 0.00001 -0.00007 0.00004 -0.00003 2.00751 A23 2.00158 -0.00001 -0.00013 -0.00000 -0.00013 2.00145 A24 2.11745 -0.00000 0.00021 -0.00001 0.00020 2.11765 A25 2.10677 0.00001 0.00035 -0.00006 0.00030 2.10707 A26 2.03433 0.00003 -0.00017 -0.00009 -0.00026 2.03407 A27 2.14804 -0.00003 -0.00037 -0.00004 -0.00041 2.14763 A28 1.94584 -0.00001 0.00008 0.00002 0.00010 1.94593 A29 2.07582 0.00001 0.00024 0.00014 0.00038 2.07620 A30 2.10597 -0.00000 0.00017 -0.00002 0.00015 2.10612 A31 2.10030 0.00000 0.00033 -0.00013 0.00020 2.10050 A32 2.08501 0.00001 -0.00021 0.00013 -0.00008 2.08493 A33 2.09777 -0.00001 -0.00012 0.00000 -0.00011 2.09765 A34 2.11074 -0.00006 0.00011 -0.00024 -0.00013 2.11061 A35 2.07414 0.00003 0.00017 0.00003 0.00021 2.07434 A36 2.08096 0.00003 -0.00034 0.00020 -0.00013 2.08082 A37 2.01363 -0.00001 -0.00003 0.00006 0.00004 2.01367 A38 2.06642 0.00003 -0.00009 0.00012 0.00003 2.06644 A39 2.18280 -0.00002 0.00009 -0.00021 -0.00012 2.18268 A40 2.15935 -0.00002 0.00004 -0.00013 -0.00009 2.15926 A41 2.06210 -0.00002 -0.00030 0.00008 -0.00021 2.06189 A42 2.13148 0.00001 0.00015 -0.00012 0.00003 2.13150 A43 2.08017 0.00001 0.00020 0.00006 0.00025 2.08042 A44 2.18353 0.00002 0.00005 0.00002 0.00007 2.18360 A45 2.03315 -0.00004 -0.00027 0.00004 -0.00022 2.03293 A46 2.13029 0.00001 -0.00012 0.00012 0.00000 2.13030 A47 1.93655 -0.00003 0.00012 -0.00026 -0.00014 1.93641 A48 1.94822 0.00001 0.00011 -0.00003 0.00008 1.94831 A49 1.99285 0.00003 -0.00007 0.00011 0.00005 1.99290 A50 2.19255 0.00001 -0.00014 0.00006 -0.00007 2.19247 A51 2.09772 -0.00004 0.00020 -0.00017 0.00003 2.09774 A52 1.93201 0.00004 -0.00005 0.00014 0.00009 1.93209 A53 2.10136 -0.00005 0.00016 -0.00024 -0.00008 2.10128 A54 2.24981 0.00001 -0.00011 0.00011 -0.00001 2.24980 A55 1.99671 -0.00001 0.00009 -0.00010 -0.00001 1.99670 A56 2.07848 -0.00001 0.00004 -0.00004 0.00000 2.07848 A57 2.20797 0.00002 -0.00013 0.00014 0.00001 2.20798 A58 2.11648 0.00002 -0.00015 0.00013 -0.00002 2.11646 A59 2.08733 -0.00000 0.00006 -0.00004 0.00002 2.08735 A60 2.07937 -0.00001 0.00009 -0.00009 -0.00000 2.07937 A61 2.10652 0.00001 -0.00006 0.00005 -0.00001 2.10651 A62 2.10050 0.00000 0.00011 -0.00005 0.00007 2.10057 A63 2.07613 -0.00001 -0.00005 -0.00001 -0.00006 2.07606 A64 2.08725 -0.00000 -0.00012 0.00006 -0.00006 2.08720 A65 2.10269 -0.00000 -0.00006 0.00002 -0.00004 2.10264 A66 2.09324 0.00001 0.00018 -0.00008 0.00010 2.09334 A67 2.09968 -0.00000 0.00024 -0.00013 0.00011 2.09979 A68 2.09096 -0.00000 -0.00014 0.00009 -0.00005 2.09091 A69 2.09255 0.00000 -0.00010 0.00005 -0.00006 2.09249 A70 2.08772 -0.00001 -0.00015 0.00006 -0.00010 2.08762 A71 2.09273 0.00001 0.00016 -0.00006 0.00010 2.09283 A72 2.10274 -0.00000 -0.00000 -0.00000 -0.00000 2.10273 A73 2.10581 0.00002 -0.00000 0.00005 0.00005 2.10586 A74 2.07790 -0.00000 0.00010 -0.00006 0.00004 2.07794 A75 2.09947 -0.00001 -0.00010 0.00001 -0.00009 2.09938 A76 3.14104 0.00004 0.00031 0.00004 0.00035 3.14139 A77 3.14141 0.00001 -0.00011 0.00055 0.00044 3.14185 D1 0.00926 -0.00001 0.00006 -0.00023 -0.00016 0.00909 D2 3.13806 -0.00000 -0.00017 0.00010 -0.00007 3.13800 D3 -0.01046 0.00001 -0.00004 0.00022 0.00018 -0.01028 D4 3.12678 0.00000 -0.00001 0.00009 0.00008 3.12686 D5 -0.89686 0.00001 -0.00009 0.00018 0.00009 -0.89677 D6 1.64826 0.00003 -0.00008 0.00029 0.00022 1.64848 D7 2.86883 0.00000 -0.00028 0.00020 -0.00007 2.86876 D8 -0.00705 0.00001 0.00003 0.00016 0.00019 -0.00686 D9 3.13444 -0.00000 -0.00009 0.00002 -0.00007 3.13436 D10 0.00571 -0.00001 -0.00004 -0.00003 -0.00008 0.00564 D11 -3.12987 -0.00001 -0.00060 0.00028 -0.00032 -3.13019 D12 -0.00145 0.00001 -0.00003 0.00018 0.00015 -0.00129 D13 3.13508 0.00000 0.00064 -0.00045 0.00020 3.13528 D14 0.00536 -0.00001 -0.00000 -0.00021 -0.00021 0.00515 D15 -3.13612 0.00000 0.00012 -0.00008 0.00004 -3.13608 D16 -0.00287 -0.00000 0.00005 -0.00010 -0.00005 -0.00292 D17 3.13302 -0.00000 0.00057 -0.00039 0.00018 3.13320 D18 -3.13872 0.00001 -0.00071 0.00061 -0.00010 -3.13882 D19 -0.00283 0.00001 -0.00018 0.00031 0.00013 -0.00270 D20 -0.83022 -0.00001 -0.00096 0.00004 -0.00092 -0.83113 D21 -2.98215 -0.00001 -0.00138 0.00022 -0.00117 -2.98332 D22 1.22377 0.00001 -0.00148 0.00034 -0.00114 1.22264 D23 2.30512 -0.00002 -0.00013 -0.00073 -0.00086 2.30426 D24 0.15319 -0.00002 -0.00056 -0.00055 -0.00111 0.15207 D25 -1.92407 -0.00000 -0.00066 -0.00043 -0.00108 -1.92516 D26 -0.00527 0.00001 -0.00006 0.00016 0.00010 -0.00517 D27 -3.13484 0.00000 0.00016 -0.00015 0.00001 -3.13483 D28 -0.00314 0.00000 0.00003 0.00001 0.00004 -0.00310 D29 -3.13755 0.00000 0.00004 -0.00002 0.00002 -3.13753 D30 1.20343 0.00001 0.00054 0.00010 0.00064 1.20407 D31 -1.29985 -0.00001 0.00064 -0.00005 0.00059 -1.29926 D32 -2.60382 0.00002 0.00053 0.00010 0.00063 -2.60319 D33 -2.97177 0.00001 0.00094 -0.00006 0.00088 -2.97089 D34 0.80813 -0.00001 0.00105 -0.00021 0.00084 0.80897 D35 -0.49583 0.00001 0.00093 -0.00006 0.00087 -0.49496 D36 -0.86915 0.00001 0.00076 0.00004 0.00080 -0.86836 D37 2.91075 -0.00001 0.00086 -0.00011 0.00075 2.91150 D38 1.60678 0.00001 0.00074 0.00004 0.00078 1.60757 D39 -0.03932 -0.00002 -0.00056 -0.00026 -0.00082 -0.04014 D40 -2.56153 -0.00001 0.00024 -0.00007 0.00017 -2.56136 D41 2.45452 -0.00001 -0.00070 -0.00011 -0.00081 2.45370 D42 -0.06769 0.00001 0.00009 0.00009 0.00018 -0.06751 D43 0.07288 0.00001 -0.00004 0.00020 0.00016 0.07303 D44 2.66670 -0.00000 -0.00025 0.00026 0.00002 2.66672 D45 -2.39525 0.00000 -0.00001 0.00018 0.00017 -2.39509 D46 0.19857 -0.00001 -0.00021 0.00024 0.00003 0.19860 D47 -2.88120 0.00002 0.00179 0.00019 0.00198 -2.87922 D48 0.27585 0.00001 0.00163 0.00000 0.00163 0.27748 D49 -0.28975 -0.00001 0.00093 0.00000 0.00094 -0.28881 D50 2.86730 -0.00001 0.00078 -0.00019 0.00059 2.86789 D51 2.28556 0.00001 0.00178 0.00023 0.00200 2.28757 D52 -0.84057 0.00000 0.00162 0.00003 0.00166 -0.83891 D53 0.08061 -0.00001 -0.00261 -0.00024 -0.00285 0.07776 D54 3.07823 -0.00001 -0.00224 -0.00012 -0.00236 3.07587 D55 -2.46893 -0.00000 -0.00179 -0.00002 -0.00180 -2.47074 D56 0.52869 -0.00000 -0.00141 0.00010 -0.00131 0.52738 D57 1.25005 -0.00002 -0.00267 -0.00030 -0.00298 1.24708 D58 -2.03551 -0.00002 -0.00229 -0.00019 -0.00248 -2.03799 D59 -0.20046 -0.00000 -0.00050 -0.00024 -0.00074 -0.20120 D60 -2.55435 0.00000 -0.00069 -0.00002 -0.00070 -2.55505 D61 2.32198 0.00001 0.00040 0.00002 0.00042 2.32240 D62 -0.03191 0.00002 0.00021 0.00024 0.00046 -0.03146 D63 3.13528 0.00000 -0.00031 0.00011 -0.00020 3.13509 D64 -0.20766 0.00000 -0.00061 0.00010 -0.00051 -0.20817 D65 -0.02188 0.00001 -0.00015 0.00031 0.00015 -0.02173 D66 2.91836 0.00001 -0.00045 0.00029 -0.00016 2.91820 D67 -2.82965 -0.00001 0.00035 -0.00031 0.00004 -2.82960 D68 0.51624 0.00000 0.00048 -0.00017 0.00031 0.51654 D69 0.50905 0.00000 0.00065 -0.00026 0.00039 0.50944 D70 -2.42825 0.00001 0.00078 -0.00013 0.00065 -2.42760 D71 -0.27289 -0.00000 -0.00127 0.00042 -0.00085 -0.27374 D72 2.64890 -0.00001 -0.00143 0.00032 -0.00111 2.64779 D73 2.73599 0.00001 0.00200 -0.00016 0.00183 2.73783 D74 -0.25567 0.00001 0.00164 -0.00030 0.00134 -0.25432 D75 -0.12352 -0.00002 0.00058 -0.00017 0.00041 -0.12311 D76 3.00458 -0.00002 0.00033 0.00018 0.00051 3.00509 D77 1.19397 0.00002 0.00068 0.00008 0.00076 1.19473 D78 -1.96111 0.00003 0.00043 0.00042 0.00086 -1.96025 D79 -2.73991 -0.00000 0.00087 -0.00024 0.00063 -2.73928 D80 0.38819 0.00000 0.00063 0.00011 0.00073 0.38892 D81 0.01005 -0.00001 0.00002 -0.00018 -0.00016 0.00989 D82 -3.13935 -0.00001 0.00001 -0.00015 -0.00014 -3.13949 D83 -3.12672 -0.00000 -0.00002 -0.00003 -0.00006 -3.12677 D84 0.00707 -0.00000 -0.00003 0.00000 -0.00003 0.00703 D85 -3.01654 -0.00000 -0.00027 -0.00010 -0.00037 -3.01691 D86 0.12596 -0.00000 -0.00032 -0.00008 -0.00040 0.12556 D87 0.13319 -0.00000 -0.00026 -0.00013 -0.00039 0.13280 D88 -3.00750 -0.00000 -0.00030 -0.00012 -0.00042 -3.00792 D89 -3.13346 -0.00000 -0.00001 -0.00002 -0.00002 -3.13348 D90 0.01706 -0.00000 -0.00009 0.00004 -0.00005 0.01701 D91 0.00723 -0.00000 0.00004 -0.00003 0.00001 0.00724 D92 -3.12544 0.00000 -0.00004 0.00002 -0.00002 -3.12546 D93 3.13500 0.00000 0.00002 0.00001 0.00003 3.13502 D94 -0.00522 0.00000 0.00002 0.00002 0.00004 -0.00518 D95 -0.00571 0.00000 -0.00002 0.00002 -0.00000 -0.00571 D96 3.13726 0.00000 -0.00002 0.00004 0.00001 3.13727 D97 -0.00372 -0.00000 -0.00002 0.00001 -0.00001 -0.00373 D98 -3.14094 0.00000 -0.00004 0.00003 -0.00002 -3.14096 D99 3.12907 -0.00000 0.00006 -0.00004 0.00002 3.12909 D100 -0.00815 -0.00000 0.00004 -0.00003 0.00001 -0.00814 D101 -0.00138 0.00000 -0.00001 0.00001 0.00000 -0.00137 D102 -3.14051 -0.00000 0.00002 -0.00003 -0.00002 -3.14053 D103 3.13587 -0.00000 0.00001 0.00000 0.00001 3.13588 D104 -0.00327 -0.00000 0.00004 -0.00005 -0.00001 -0.00327 D105 0.00287 -0.00000 0.00003 -0.00002 0.00000 0.00287 D106 -3.14008 0.00000 0.00002 -0.00001 0.00001 -3.14007 D107 -3.14118 0.00000 -0.00000 0.00002 0.00002 -3.14116 D108 -0.00095 0.00000 -0.00001 0.00004 0.00003 -0.00092 D109 0.00071 0.00000 -0.00001 0.00001 -0.00000 0.00071 D110 3.14091 -0.00000 -0.00001 -0.00001 -0.00001 3.14090 D111 -3.13951 -0.00000 -0.00000 -0.00001 -0.00001 -3.13952 D112 0.00069 -0.00000 -0.00000 -0.00002 -0.00003 0.00066 Item Value Threshold Converged? Maximum Force 0.000141 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.006149 0.000006 NO RMS Displacement 0.001095 0.000004 NO Predicted change in Energy=-4.241958D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.617421 5.313195 7.283459 2 9 0 -1.115658 7.946212 3.838591 3 9 0 3.889643 9.617293 3.864974 4 8 0 3.105979 5.627564 4.901170 5 1 0 3.253700 5.388468 3.964529 6 7 0 5.276987 7.436097 0.955020 7 7 0 4.361587 6.039531 2.464531 8 7 0 4.956659 7.079898 3.086908 9 7 0 2.048718 7.544462 8.477568 10 7 0 -0.374496 9.400002 15.456838 11 6 0 4.576897 6.299356 1.187481 12 6 0 5.493969 7.901543 2.172992 13 6 0 4.935436 7.172648 4.538606 14 6 0 3.532352 6.929919 5.060494 15 6 0 2.417828 8.010029 4.921138 16 6 0 1.059090 7.520611 4.585409 17 6 0 0.115010 8.377472 4.152609 18 6 0 0.349982 9.808259 4.264113 19 6 0 1.639126 10.186804 4.206272 20 6 0 2.662984 9.349366 4.359719 21 6 0 3.065897 7.582158 6.293248 22 6 0 2.282438 6.923598 7.359147 23 6 0 0.984316 5.532605 8.861332 24 6 0 1.313073 6.768748 9.346770 25 6 0 0.950285 7.318150 10.666808 26 6 0 0.333821 6.522070 11.641403 27 6 0 -0.010590 7.052896 12.874144 28 6 0 0.264916 8.397883 13.149051 29 6 0 0.885485 9.202346 12.187281 30 6 0 1.224160 8.661023 10.956256 31 6 0 -0.089346 8.953142 14.427326 32 1 0 4.215917 5.646737 0.405913 33 1 0 6.017112 8.808560 2.439072 34 1 0 0.827105 6.469509 4.704473 35 1 0 -0.475440 10.445687 4.575761 36 1 0 3.694012 8.373844 6.689375 37 1 0 0.409661 4.749303 9.333398 38 1 0 0.126296 5.476082 11.443752 39 1 0 -0.486849 6.433601 13.625710 40 1 0 1.097098 10.242666 12.407541 41 1 0 1.704480 9.274241 10.203243 42 1 0 5.319821 8.149485 4.821349 43 1 0 5.578117 6.392934 4.956228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.125390 0.000000 3 F 5.947629 5.276954 0.000000 4 O 2.826646 4.932284 4.195923 0.000000 5 H 3.701131 5.064504 4.277534 0.977899 0.000000 6 N 7.612376 7.031438 3.892323 4.853470 4.164567 7 N 5.592859 5.960176 3.870964 2.771909 1.975169 8 N 5.646484 6.179689 2.860469 2.970831 2.555626 9 N 2.567190 5.629812 5.381604 4.193199 5.144688 10 N 9.352746 11.732284 12.353194 11.737423 12.701550 11 C 6.847770 6.491973 4.318564 4.050481 3.208203 12 C 6.916938 6.816406 2.894903 4.279770 3.813654 13 C 4.690522 6.140372 2.742946 2.421910 2.518154 14 C 3.349975 4.912219 2.962921 1.379604 1.911768 15 C 3.673435 3.696147 2.421780 2.479937 2.913137 16 C 3.530424 2.338462 3.595431 2.805902 3.122152 17 C 4.631334 1.341319 3.983433 4.131372 4.338306 18 C 5.561335 2.407569 3.567209 5.047729 5.296780 19 C 5.763820 3.569913 2.346412 4.839546 5.068463 20 C 5.092360 4.064302 1.349536 3.786981 4.024156 21 C 2.868239 4.862436 3.273659 2.399984 3.204759 22 C 1.743953 4.998711 4.695566 2.898201 3.850117 23 C 1.714249 5.955109 7.077372 4.493702 5.399034 24 C 2.543327 6.133937 6.693504 4.927491 5.885552 25 C 3.988981 7.161503 7.758275 6.383390 7.345062 26 C 4.701137 8.063066 9.093795 7.342733 8.291269 27 C 6.077231 9.146606 10.146580 8.678299 9.633647 28 C 6.763856 9.423092 10.040901 9.152805 10.116564 29 C 6.301484 8.676582 8.857649 8.414099 9.368445 30 C 4.985182 7.526410 7.635805 7.029023 7.982035 31 C 8.197384 10.685903 11.306490 10.583818 11.547856 32 H 7.359624 6.745114 5.276066 4.630299 3.695445 33 H 7.419093 7.319748 2.685772 4.965416 4.654084 34 H 2.934762 2.589350 4.471290 2.437381 2.757631 35 H 6.168806 2.683407 4.499489 6.012217 6.313125 36 H 3.746029 5.607385 3.092196 3.329490 4.065849 37 H 2.445181 6.537563 8.106248 5.261760 6.109161 38 H 4.422446 8.092124 9.420736 7.190746 8.107225 39 H 6.775501 9.923260 11.160713 9.469725 10.412609 40 H 7.129281 9.143134 9.009153 9.037719 9.974900 41 H 4.921647 7.087005 6.713142 6.585927 7.511383 42 H 5.273926 6.513258 2.261531 3.356718 3.553338 43 H 4.718999 6.961926 3.799772 2.588492 2.719436 6 7 8 9 10 6 N 0.000000 7 N 2.250995 0.000000 8 N 2.185048 1.350492 0.000000 9 N 8.186709 6.615950 6.142569 0.000000 10 N 15.687540 14.231068 13.668184 7.617427 0.000000 11 C 1.355117 1.320880 2.088370 7.815840 15.418977 12 C 1.321809 2.198721 1.341285 7.193396 14.599480 13 C 3.609454 2.432087 1.454813 4.897633 12.343592 14 C 4.489419 2.866958 2.438480 3.775610 11.377554 15 C 4.922833 3.700809 3.267293 3.605716 10.987723 16 C 5.565745 4.195022 4.198901 4.016072 11.125433 17 C 6.144654 5.133128 5.124547 4.810240 11.360932 18 C 6.391607 5.790923 5.481901 5.075794 11.223575 19 C 5.600988 5.257883 4.681011 5.039217 11.456394 20 C 4.699531 4.175165 3.468642 4.537806 11.505429 21 C 5.779873 4.326382 3.756043 2.409840 9.955513 22 C 7.088217 5.390890 5.042609 1.300371 8.874936 23 C 9.195656 7.251345 7.177576 2.308201 7.765553 24 C 9.304807 7.562434 7.249717 1.377830 6.863259 25 C 10.632643 8.974921 8.576869 2.459785 5.388278 26 C 11.809705 10.033480 9.739670 3.741124 4.831330 27 C 13.044954 11.335911 10.975622 4.879781 3.508795 28 C 13.218937 11.683472 11.180173 5.072774 2.595952 29 C 12.188873 10.799007 10.192940 4.226542 3.509504 30 C 10.860505 9.424705 8.852013 2.840862 4.832911 31 C 14.580878 13.092303 12.552939 6.477292 1.157968 32 H 2.151556 2.100812 3.128958 8.570282 16.176811 33 H 2.152639 3.226288 2.128973 7.335498 14.514292 34 H 5.898656 4.206517 4.476863 4.109027 11.209147 35 H 7.433560 6.875197 6.561472 5.478373 10.931673 36 H 6.022292 4.872779 4.030674 2.567587 9.719782 37 H 10.055195 8.028932 8.070037 3.351397 7.729193 38 H 11.848408 9.943921 9.784756 4.095381 5.634963 39 H 13.956116 12.175160 11.879217 5.845209 3.487863 40 H 12.510338 11.277708 10.572299 4.861129 3.489109 41 H 10.083215 8.798366 8.126133 2.467507 5.651390 42 H 3.931826 3.305255 2.069828 4.943087 12.128589 43 H 4.145905 2.795244 2.086261 5.116885 12.439408 11 12 13 14 15 11 C 0.000000 12 C 2.092667 0.000000 13 C 3.481556 2.537593 0.000000 14 C 4.060654 3.623487 1.516551 0.000000 15 C 4.639847 4.126345 2.680651 1.558275 0.000000 16 C 5.041066 5.062905 3.892213 2.586822 1.482704 17 C 5.746216 5.751399 4.983684 3.820719 2.455325 18 C 6.296418 5.871027 5.296054 4.364235 2.818031 19 C 5.732003 4.921022 4.478978 3.862810 2.419868 20 C 4.798825 3.859072 3.151847 2.664697 1.472792 21 C 5.477003 4.793125 2.596467 1.470605 1.576627 22 C 6.613901 6.177905 3.880189 2.616511 2.672555 23 C 8.507793 8.407302 6.081698 4.784490 4.870084 24 C 8.800391 8.380107 6.033497 4.829424 4.727312 25 C 10.200387 9.650405 7.311461 6.184541 5.970352 26 C 11.284405 10.871103 8.488099 7.328390 7.191597 27 C 12.577399 12.063790 9.693230 8.580250 8.370401 28 C 12.887054 12.168123 9.871916 8.846232 8.513755 29 C 11.960330 11.100279 8.889545 7.934792 7.521072 30 C 10.594682 9.795601 7.561419 6.563877 6.186379 31 C 14.286704 13.507330 11.234116 10.244397 9.876385 32 H 1.080308 3.136899 4.463772 4.876365 5.404214 33 H 3.152270 1.080351 2.873026 4.071262 4.444452 34 H 5.143844 5.498976 4.171366 2.767144 2.224982 35 H 7.361971 6.919524 6.323902 5.353315 3.797724 36 H 5.945908 4.884734 2.758588 2.182729 2.210807 37 H 9.280328 9.330500 7.024619 5.723985 5.842355 38 H 11.210563 10.983704 8.584124 7.379759 7.363185 39 H 13.430156 13.003452 10.607677 9.474346 9.310845 40 H 12.391467 11.382413 9.277822 8.419255 7.923082 41 H 9.918906 8.984957 6.851561 5.940104 5.477931 42 H 4.144866 2.665632 1.087155 2.177057 2.907056 43 H 3.900596 3.166920 1.093343 2.117635 3.550162 16 17 18 19 20 16 C 0.000000 17 C 1.346408 0.000000 18 C 2.416485 1.454233 0.000000 19 C 2.754773 2.366325 1.344818 0.000000 20 C 2.442899 2.734894 2.360022 1.331591 0.000000 21 C 2.635863 3.731300 4.055750 3.629783 2.650264 22 C 3.089762 4.134414 4.651332 4.582901 3.876304 23 C 4.716067 5.569654 6.310152 6.615129 6.135969 24 C 4.827045 5.568003 5.999964 6.181758 5.775165 25 C 6.085741 6.652416 6.896050 7.102267 6.843870 26 C 7.163111 7.718318 8.076119 8.391380 8.151167 27 C 8.370550 8.822440 9.047357 9.363490 9.215053 28 C 8.645016 8.997714 8.996584 9.222906 9.160154 29 C 7.787608 8.113569 7.964326 8.076734 8.028191 30 C 6.474216 6.899291 6.845810 6.932711 6.786629 31 C 10.011713 10.292860 10.208581 10.439324 10.444569 32 H 5.562836 6.189676 6.866544 6.457150 5.635037 33 H 5.554057 6.160914 6.037097 4.918264 3.902759 34 H 1.082963 2.109966 3.401296 3.837430 3.432620 35 H 3.303172 2.192076 1.088466 2.162159 3.331411 36 H 3.478145 4.386850 4.372869 3.697997 2.727995 37 H 5.535821 6.331746 7.162000 7.573997 7.139715 38 H 7.217138 7.847226 8.388385 8.767022 8.462898 39 H 9.235722 9.689195 9.986395 10.360121 10.211842 40 H 8.282317 8.519821 8.189158 8.219351 8.247268 41 H 5.920457 6.319872 6.114991 6.066358 5.922090 42 H 4.313349 5.252547 5.268904 4.251647 2.951542 43 H 4.672340 5.867685 6.283062 5.520102 4.194557 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889564 2.424158 0.000000 24 C 3.613589 2.216820 1.368130 0.000000 25 C 4.865547 3.587607 2.539502 1.475113 0.000000 26 C 6.098425 4.721870 3.021750 2.507015 1.401287 27 C 7.283755 5.974102 4.404972 3.778253 2.421977 28 C 7.450701 6.306101 5.206908 4.267325 2.792327 29 C 6.489903 5.518610 4.953655 3.764802 2.422031 30 C 5.128312 4.132528 3.772694 2.485770 1.400748 31 C 8.831669 7.726809 6.620658 5.705297 4.230311 32 H 6.303103 7.329131 9.052645 9.467012 10.896969 33 H 5.006835 6.458173 8.792403 8.602622 9.776998 34 H 2.962158 3.061287 4.264034 4.677245 6.023686 35 H 4.867302 5.268609 6.680972 6.283405 6.993928 36 H 1.085454 2.131748 4.486924 3.912410 4.945959 37 H 4.931853 3.483177 1.080110 2.212349 2.944355 38 H 6.293211 4.840274 2.721816 2.734366 2.162363 39 H 8.228377 6.868687 5.067091 4.654177 3.406300 40 H 6.952629 6.156909 5.896863 4.634984 3.406538 41 H 4.472658 3.734762 4.039703 2.676611 2.147091 42 H 2.751094 4.143539 6.478127 6.199992 7.345295 43 H 3.084335 4.113043 6.090403 6.132593 7.408345 26 27 28 29 30 26 C 0.000000 27 C 1.385657 0.000000 28 C 2.407577 1.400167 0.000000 29 C 2.790375 2.427934 1.399024 0.000000 30 C 2.416040 2.790873 2.407850 1.386779 0.000000 31 C 3.721633 2.455506 1.437985 2.455646 3.722762 32 H 11.919442 13.239993 13.622290 12.748912 11.373049 33 H 11.054896 12.178106 12.163884 11.023441 9.774281 34 H 6.954645 8.233200 8.680183 7.966443 6.636653 35 H 8.122374 8.977208 8.845504 7.831555 6.839911 36 H 6.264386 7.329417 7.313460 6.229062 4.938513 37 H 2.911244 4.245001 5.281316 5.310428 4.312612 38 H 1.084539 2.133332 3.385880 3.874822 3.403940 39 H 2.149139 1.084066 2.156561 3.408566 3.874912 40 H 3.874583 3.408713 2.155363 1.084233 2.150342 41 H 3.394327 3.874216 3.393838 2.147633 1.083408 42 H 8.603593 9.719223 9.744968 8.661918 7.394132 43 H 8.497699 9.714041 9.968565 9.066516 7.752516 31 32 33 34 35 31 C 0.000000 32 H 15.035545 0.000000 33 H 13.454663 4.168353 0.000000 34 H 10.076814 5.535216 6.126938 0.000000 35 H 9.971464 7.901036 7.028432 4.186069 0.000000 36 H 8.632802 6.869598 4.863213 3.973094 5.113142 37 H 6.623396 9.746433 9.769995 4.955836 7.474443 38 H 4.586738 11.772340 11.264607 6.848058 8.498727 39 H 2.673702 14.053404 13.156093 9.017551 9.899421 40 H 2.673958 13.224548 11.208638 8.581775 7.990674 41 H 4.600412 10.744942 8.893706 6.234804 6.147593 42 H 11.053495 5.194076 2.568236 4.797966 6.238422 43 H 11.330335 4.808093 3.516253 4.758293 7.294868 36 37 38 39 40 36 H 0.000000 37 H 5.560136 0.000000 38 H 6.612845 2.249910 0.000000 39 H 8.328078 4.697289 2.460433 0.000000 40 H 6.552396 6.332453 4.958999 4.301371 0.000000 41 H 4.137176 4.786257 4.295991 4.958269 2.483080 42 H 2.486587 7.485286 8.830402 10.685431 8.931020 43 H 3.236920 6.969511 8.523552 10.580424 9.509050 41 42 43 41 H 0.000000 42 H 6.580316 0.000000 43 H 7.130089 1.780556 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): 0.3272803 0.0637518 0.0618346 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 2865.9190784936 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.001050 -0.000263 0.000138 Rot= 1.000000 0.000004 0.000009 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1795 1303. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2929 1773. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195330 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 0.000005777 0.000009081 -0.000008936 2 9 -0.000082467 -0.000049749 -0.000009757 3 9 -0.000053541 0.000000978 0.000021124 4 8 0.000002033 0.000089744 0.000012113 5 1 0.000016238 -0.000025182 -0.000022186 6 7 -0.000002680 -0.000003326 -0.000084977 7 7 0.000006523 0.000015277 0.000061584 8 7 0.000018662 -0.000075731 -0.000070078 9 7 -0.000027718 -0.000020358 0.000032554 10 7 0.000003337 -0.000012105 -0.000040117 11 6 0.000021523 0.000062153 0.000044903 12 6 -0.000040238 -0.000027791 0.000092314 13 6 -0.000099286 0.000018719 0.000009410 14 6 0.000113757 -0.000096310 -0.000045308 15 6 -0.000088722 0.000073237 0.000068131 16 6 -0.000027576 -0.000024871 -0.000014708 17 6 0.000145985 0.000102275 0.000028689 18 6 -0.000034251 -0.000072802 -0.000021635 19 6 -0.000015929 0.000045042 0.000003914 20 6 0.000083821 -0.000009948 -0.000027064 21 6 -0.000037810 -0.000016025 -0.000000623 22 6 -0.000004040 -0.000058696 0.000003077 23 6 0.000016796 0.000050032 0.000006063 24 6 0.000021741 0.000024836 -0.000020897 25 6 0.000010391 0.000046034 0.000017631 26 6 0.000021411 0.000029996 -0.000040348 27 6 0.000009069 0.000057405 0.000017932 28 6 0.000005601 -0.000038518 -0.000057896 29 6 -0.000029131 -0.000008137 0.000064160 30 6 -0.000008488 -0.000114145 -0.000049313 31 6 -0.000010284 0.000024668 0.000102432 32 1 0.000004253 0.000007882 -0.000016403 33 1 0.000005390 0.000014766 -0.000013760 34 1 -0.000010156 -0.000002738 -0.000005110 35 1 0.000017341 0.000017993 0.000001197 36 1 0.000006030 0.000024459 -0.000005927 37 1 0.000000046 -0.000019210 -0.000015317 38 1 -0.000001685 -0.000015421 -0.000004444 39 1 -0.000000764 -0.000000940 0.000004072 40 1 -0.000000715 -0.000005426 0.000002689 41 1 0.000008203 0.000007549 -0.000013478 42 1 0.000002813 0.000001147 -0.000005233 43 1 0.000028739 -0.000025845 -0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145985 RMS 0.000042235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094374 RMS 0.000020332 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= -4.75D-07 DEPred=-4.24D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 8.78D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00198 0.00538 0.01050 0.01102 0.01134 Eigenvalues --- 0.01445 0.01484 0.01670 0.01699 0.01787 Eigenvalues --- 0.01804 0.01832 0.01900 0.01933 0.02048 Eigenvalues --- 0.02092 0.02110 0.02133 0.02149 0.02152 Eigenvalues --- 0.02182 0.02183 0.02206 0.02213 0.02213 Eigenvalues --- 0.02329 0.02380 0.02399 0.02457 0.02520 Eigenvalues --- 0.02525 0.02557 0.02689 0.02924 0.03380 Eigenvalues --- 0.03526 0.04714 0.05730 0.05862 0.06814 Eigenvalues --- 0.08064 0.09149 0.09187 0.11325 0.12779 Eigenvalues --- 0.13767 0.15524 0.15802 0.15976 0.15995 Eigenvalues --- 0.16000 0.16001 0.16007 0.16035 0.16202 Eigenvalues --- 0.16406 0.17714 0.18037 0.20363 0.21028 Eigenvalues --- 0.21972 0.22427 0.22942 0.23241 0.23344 Eigenvalues --- 0.23772 0.24005 0.24363 0.24552 0.24661 Eigenvalues --- 0.24997 0.25096 0.25255 0.25957 0.26747 Eigenvalues --- 0.29433 0.30170 0.30601 0.31439 0.32200 Eigenvalues --- 0.33267 0.33404 0.34317 0.34554 0.34971 Eigenvalues --- 0.35061 0.35138 0.35232 0.35301 0.35408 Eigenvalues --- 0.35436 0.35509 0.35584 0.35603 0.35705 Eigenvalues --- 0.35924 0.35962 0.36585 0.40083 0.41903 Eigenvalues --- 0.42488 0.43198 0.43814 0.45737 0.46433 Eigenvalues --- 0.46945 0.47725 0.48302 0.48850 0.49603 Eigenvalues --- 0.50830 0.51544 0.52100 0.53002 0.54502 Eigenvalues --- 0.55094 0.56695 0.58434 0.60508 0.60722 Eigenvalues --- 0.63142 0.65163 1.30550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.94902538D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35958 0.32826 -0.77817 -0.06843 0.07797 RFO-DIIS coefs: 0.14982 -0.00465 -0.02732 -0.03589 -0.00118 Iteration 1 RMS(Cart)= 0.00117266 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29559 -0.00003 0.00010 -0.00016 -0.00005 3.29554 R2 3.23946 0.00001 -0.00007 0.00006 -0.00001 3.23945 R3 2.53473 0.00009 0.00011 0.00007 0.00018 2.53491 R4 2.55025 -0.00006 -0.00011 0.00000 -0.00010 2.55015 R5 1.84796 0.00003 -0.00030 0.00022 -0.00008 1.84788 R6 2.60707 -0.00006 0.00005 -0.00015 -0.00010 2.60698 R7 2.56080 -0.00002 0.00014 -0.00010 0.00004 2.56084 R8 2.49786 0.00002 0.00016 -0.00006 0.00010 2.49795 R9 2.55206 -0.00007 -0.00013 -0.00000 -0.00014 2.55192 R10 2.49610 0.00002 -0.00004 0.00004 0.00001 2.49611 R11 2.53466 -0.00003 -0.00013 0.00003 -0.00010 2.53456 R12 2.74920 -0.00002 0.00004 -0.00004 -0.00001 2.74919 R13 2.45734 0.00001 0.00004 -0.00003 0.00001 2.45736 R14 2.60372 -0.00006 -0.00005 -0.00001 -0.00006 2.60366 R15 2.18824 -0.00004 0.00004 -0.00005 -0.00001 2.18823 R16 2.04149 0.00001 -0.00001 0.00002 0.00000 2.04149 R17 2.04157 0.00001 -0.00001 0.00002 0.00001 2.04158 R18 2.86587 -0.00006 -0.00009 -0.00006 -0.00015 2.86572 R19 2.05443 -0.00000 -0.00004 0.00001 -0.00003 2.05439 R20 2.06612 0.00004 -0.00000 0.00006 0.00006 2.06618 R21 2.94471 0.00006 0.00041 0.00015 0.00056 2.94527 R22 2.77904 0.00003 -0.00004 0.00001 -0.00003 2.77901 R23 2.80190 0.00000 -0.00016 0.00002 -0.00014 2.80176 R24 2.78317 0.00002 0.00002 0.00000 0.00002 2.78319 R25 2.97939 0.00000 -0.00022 0.00002 -0.00020 2.97919 R26 2.54434 -0.00002 -0.00003 0.00002 -0.00001 2.54433 R27 2.04650 0.00001 0.00000 0.00001 0.00001 2.04652 R28 2.74810 -0.00004 -0.00006 -0.00014 -0.00020 2.74790 R29 2.54134 0.00000 0.00012 0.00000 0.00012 2.54146 R30 2.05690 -0.00000 -0.00004 0.00003 -0.00001 2.05689 R31 2.51634 0.00003 0.00004 0.00006 0.00010 2.51644 R32 2.79248 -0.00000 0.00003 -0.00002 0.00001 2.79249 R33 2.05121 0.00002 0.00001 0.00003 0.00004 2.05125 R34 2.58539 -0.00001 0.00001 -0.00003 -0.00002 2.58537 R35 2.04111 0.00001 -0.00004 0.00005 0.00001 2.04112 R36 2.78756 -0.00000 0.00002 -0.00001 0.00000 2.78756 R37 2.64805 -0.00003 0.00000 -0.00004 -0.00004 2.64801 R38 2.64703 -0.00008 -0.00011 -0.00003 -0.00014 2.64689 R39 2.61851 0.00004 0.00013 -0.00006 0.00008 2.61859 R40 2.04948 0.00001 -0.00005 0.00006 0.00001 2.04949 R41 2.64593 -0.00005 -0.00008 0.00000 -0.00008 2.64585 R42 2.04859 0.00000 -0.00005 0.00004 -0.00001 2.04858 R43 2.64377 -0.00003 -0.00002 -0.00003 -0.00005 2.64372 R44 2.71740 0.00006 0.00004 0.00008 0.00012 2.71752 R45 2.62063 0.00006 0.00011 -0.00000 0.00011 2.62074 R46 2.04890 -0.00000 -0.00006 0.00004 -0.00002 2.04888 R47 2.04734 0.00002 0.00001 0.00003 0.00003 2.04738 A1 1.55349 -0.00002 -0.00016 0.00012 -0.00004 1.55345 A2 1.86998 0.00003 0.00015 -0.00001 0.00014 1.87012 A3 1.79479 -0.00005 -0.00028 0.00006 -0.00022 1.79456 A4 1.79487 -0.00003 -0.00006 -0.00011 -0.00017 1.79470 A5 1.91178 0.00003 0.00004 0.00009 0.00013 1.91191 A6 2.09734 0.00002 -0.00000 0.00001 0.00001 2.09735 A7 2.27405 -0.00004 -0.00005 -0.00010 -0.00014 2.27391 A8 1.94952 0.00001 -0.00008 0.00009 0.00001 1.94953 A9 1.99882 0.00004 0.00016 0.00005 0.00021 1.99902 A10 2.15949 -0.00004 -0.00010 -0.00008 -0.00018 2.15931 A11 2.12488 -0.00001 -0.00006 0.00004 -0.00002 2.12485 A12 1.92451 0.00002 0.00014 -0.00009 0.00005 1.92456 A13 2.21688 -0.00003 0.00002 -0.00010 -0.00008 2.21680 A14 2.14178 0.00001 -0.00016 0.00019 0.00003 2.14181 A15 1.92483 0.00001 0.00004 -0.00002 0.00003 1.92486 A16 1.88772 -0.00001 0.00009 -0.00012 -0.00003 1.88769 A17 1.90404 -0.00001 -0.00009 0.00000 -0.00009 1.90395 A18 1.96214 -0.00001 0.00004 0.00003 0.00007 1.96221 A19 1.87365 0.00001 -0.00006 0.00009 0.00003 1.87368 A20 1.91092 0.00000 -0.00003 0.00001 -0.00002 1.91091 A21 1.97935 -0.00001 -0.00010 0.00003 -0.00007 1.97928 A22 2.00751 0.00001 0.00002 -0.00014 -0.00012 2.00739 A23 2.00145 0.00001 -0.00005 0.00004 -0.00001 2.00144 A24 2.11765 0.00001 0.00011 0.00005 0.00016 2.11781 A25 2.10707 0.00001 0.00019 0.00002 0.00021 2.10728 A26 2.03407 0.00000 -0.00019 -0.00015 -0.00033 2.03374 A27 2.14763 -0.00001 -0.00032 0.00005 -0.00027 2.14736 A28 1.94593 0.00000 0.00006 0.00007 0.00013 1.94606 A29 2.07620 0.00001 0.00034 -0.00001 0.00033 2.07652 A30 2.10612 -0.00000 0.00010 0.00001 0.00011 2.10622 A31 2.10050 -0.00002 0.00011 -0.00008 0.00003 2.10053 A32 2.08493 0.00002 -0.00003 0.00008 0.00006 2.08499 A33 2.09765 -0.00000 -0.00008 -0.00001 -0.00008 2.09757 A34 2.11061 -0.00005 -0.00020 -0.00003 -0.00023 2.11038 A35 2.07434 0.00001 0.00017 -0.00006 0.00011 2.07446 A36 2.08082 0.00004 -0.00004 0.00012 0.00008 2.08090 A37 2.01367 0.00000 0.00006 0.00010 0.00016 2.01383 A38 2.06644 0.00002 0.00003 0.00004 0.00008 2.06652 A39 2.18268 -0.00003 -0.00015 -0.00011 -0.00026 2.18242 A40 2.15926 -0.00002 -0.00018 -0.00004 -0.00022 2.15904 A41 2.06189 0.00001 -0.00015 0.00006 -0.00009 2.06180 A42 2.13150 -0.00001 -0.00005 -0.00006 -0.00011 2.13139 A43 2.08042 0.00000 0.00027 -0.00001 0.00026 2.08068 A44 2.18360 0.00000 0.00009 0.00002 0.00011 2.18370 A45 2.03293 -0.00001 -0.00015 -0.00004 -0.00018 2.03274 A46 2.13030 0.00000 0.00003 -0.00002 0.00002 2.13031 A47 1.93641 -0.00001 -0.00023 -0.00001 -0.00023 1.93618 A48 1.94831 0.00000 0.00004 0.00001 0.00005 1.94835 A49 1.99290 0.00001 0.00012 -0.00010 0.00002 1.99292 A50 2.19247 0.00003 -0.00003 0.00008 0.00005 2.19252 A51 2.09774 -0.00004 -0.00009 0.00002 -0.00007 2.09768 A52 1.93209 0.00002 0.00017 -0.00011 0.00005 1.93215 A53 2.10128 -0.00003 -0.00018 0.00002 -0.00016 2.10112 A54 2.24980 0.00001 0.00001 0.00010 0.00011 2.24990 A55 1.99670 -0.00002 -0.00005 0.00001 -0.00005 1.99665 A56 2.07848 -0.00001 -0.00002 -0.00000 -0.00002 2.07846 A57 2.20798 0.00002 0.00007 -0.00001 0.00006 2.20804 A58 2.11646 0.00002 0.00004 0.00001 0.00004 2.11651 A59 2.08735 -0.00001 0.00000 -0.00001 -0.00001 2.08734 A60 2.07937 -0.00001 -0.00004 0.00000 -0.00003 2.07934 A61 2.10651 0.00001 0.00002 -0.00000 0.00001 2.10653 A62 2.10057 -0.00001 0.00004 -0.00002 0.00002 2.10060 A63 2.07606 -0.00000 -0.00006 0.00003 -0.00004 2.07603 A64 2.08720 0.00001 -0.00004 0.00005 0.00001 2.08720 A65 2.10264 -0.00000 -0.00003 -0.00000 -0.00003 2.10261 A66 2.09334 -0.00001 0.00007 -0.00004 0.00002 2.09336 A67 2.09979 -0.00002 0.00006 -0.00007 -0.00001 2.09978 A68 2.09091 0.00001 -0.00002 0.00005 0.00003 2.09093 A69 2.09249 0.00001 -0.00004 0.00002 -0.00002 2.09247 A70 2.08762 0.00001 -0.00007 0.00005 -0.00002 2.08760 A71 2.09283 -0.00001 0.00007 -0.00003 0.00004 2.09287 A72 2.10273 -0.00000 -0.00000 -0.00002 -0.00002 2.10272 A73 2.10586 0.00001 0.00007 -0.00003 0.00004 2.10591 A74 2.07794 -0.00001 0.00001 0.00001 0.00002 2.07796 A75 2.09938 -0.00000 -0.00008 0.00001 -0.00007 2.09931 A76 3.14139 0.00001 0.00044 -0.00022 0.00023 3.14161 A77 3.14185 -0.00002 -0.00013 -0.00011 -0.00024 3.14161 D1 0.00909 0.00000 -0.00006 0.00004 -0.00002 0.00908 D2 3.13800 0.00000 0.00011 -0.00005 0.00006 3.13806 D3 -0.01028 -0.00000 0.00007 -0.00007 -0.00000 -0.01028 D4 3.12686 0.00000 0.00000 0.00008 0.00008 3.12694 D5 -0.89677 0.00001 0.00003 0.00028 0.00031 -0.89646 D6 1.64848 0.00002 0.00011 0.00022 0.00033 1.64881 D7 2.86876 0.00000 -0.00010 0.00016 0.00005 2.86881 D8 -0.00686 -0.00000 0.00002 -0.00011 -0.00009 -0.00695 D9 3.13436 0.00000 -0.00005 0.00005 -0.00000 3.13436 D10 0.00564 0.00000 0.00001 0.00009 0.00010 0.00574 D11 -3.13019 0.00001 -0.00018 0.00028 0.00010 -3.13009 D12 -0.00129 -0.00000 0.00006 -0.00003 0.00003 -0.00127 D13 3.13528 -0.00001 -0.00001 -0.00043 -0.00044 3.13484 D14 0.00515 0.00000 -0.00005 0.00009 0.00004 0.00519 D15 -3.13608 -0.00000 0.00002 -0.00007 -0.00004 -3.13613 D16 -0.00292 0.00000 -0.00004 -0.00004 -0.00008 -0.00300 D17 3.13320 -0.00000 0.00014 -0.00022 -0.00008 3.13312 D18 -3.13882 0.00001 0.00003 0.00042 0.00044 -3.13838 D19 -0.00270 0.00001 0.00021 0.00024 0.00045 -0.00225 D20 -0.83113 -0.00001 -0.00051 0.00008 -0.00043 -0.83156 D21 -2.98332 -0.00000 -0.00064 0.00013 -0.00052 -2.98383 D22 1.22264 0.00001 -0.00061 0.00018 -0.00043 1.22221 D23 2.30426 -0.00002 -0.00058 -0.00042 -0.00100 2.30325 D24 0.15207 -0.00001 -0.00072 -0.00037 -0.00109 0.15098 D25 -1.92516 -0.00000 -0.00069 -0.00032 -0.00101 -1.92616 D26 -0.00517 0.00000 0.00003 -0.00000 0.00003 -0.00514 D27 -3.13483 -0.00000 -0.00013 0.00008 -0.00005 -3.13488 D28 -0.00310 -0.00000 0.00003 -0.00006 -0.00003 -0.00313 D29 -3.13753 -0.00000 0.00008 -0.00010 -0.00002 -3.13755 D30 1.20407 0.00000 0.00053 -0.00007 0.00046 1.20453 D31 -1.29926 -0.00000 0.00049 0.00007 0.00055 -1.29871 D32 -2.60319 0.00001 0.00057 0.00007 0.00064 -2.60255 D33 -2.97089 -0.00000 0.00070 -0.00021 0.00049 -2.97040 D34 0.80897 -0.00001 0.00066 -0.00007 0.00059 0.80955 D35 -0.49496 0.00001 0.00074 -0.00007 0.00067 -0.49429 D36 -0.86836 0.00000 0.00065 -0.00012 0.00053 -0.86782 D37 2.91150 -0.00000 0.00061 0.00002 0.00063 2.91213 D38 1.60757 0.00001 0.00069 0.00002 0.00071 1.60828 D39 -0.04014 -0.00001 -0.00063 0.00004 -0.00059 -0.04073 D40 -2.56136 0.00000 0.00014 0.00007 0.00021 -2.56115 D41 2.45370 -0.00000 -0.00063 -0.00005 -0.00067 2.45303 D42 -0.06751 0.00000 0.00015 -0.00002 0.00013 -0.06739 D43 0.07303 0.00001 0.00015 0.00019 0.00034 0.07337 D44 2.66672 0.00001 0.00013 0.00016 0.00029 2.66700 D45 -2.39509 0.00001 0.00013 0.00005 0.00018 -2.39491 D46 0.19860 0.00000 0.00011 0.00002 0.00013 0.19872 D47 -2.87922 0.00001 0.00152 0.00013 0.00165 -2.87758 D48 0.27748 0.00001 0.00118 0.00020 0.00138 0.27886 D49 -0.28881 -0.00000 0.00071 0.00011 0.00082 -0.28799 D50 2.86789 -0.00000 0.00037 0.00018 0.00055 2.86845 D51 2.28757 0.00000 0.00155 0.00022 0.00176 2.28933 D52 -0.83891 0.00000 0.00121 0.00029 0.00150 -0.83742 D53 0.07776 -0.00000 -0.00219 -0.00010 -0.00229 0.07547 D54 3.07587 -0.00001 -0.00173 -0.00014 -0.00187 3.07401 D55 -2.47074 0.00000 -0.00138 -0.00001 -0.00139 -2.47213 D56 0.52738 -0.00000 -0.00093 -0.00004 -0.00097 0.52641 D57 1.24708 -0.00001 -0.00232 -0.00011 -0.00243 1.24464 D58 -2.03799 -0.00001 -0.00186 -0.00015 -0.00201 -2.04000 D59 -0.20120 -0.00001 -0.00065 -0.00024 -0.00088 -0.20208 D60 -2.55505 -0.00000 -0.00047 -0.00022 -0.00068 -2.55574 D61 2.32240 -0.00000 0.00027 -0.00010 0.00017 2.32257 D62 -0.03146 0.00001 0.00045 -0.00008 0.00037 -0.03109 D63 3.13509 0.00000 -0.00002 -0.00008 -0.00010 3.13499 D64 -0.20817 0.00000 -0.00038 0.00008 -0.00030 -0.20847 D65 -0.02173 0.00000 0.00032 -0.00015 0.00017 -0.02156 D66 2.91820 0.00000 -0.00004 0.00001 -0.00003 2.91817 D67 -2.82960 -0.00001 -0.00013 -0.00020 -0.00033 -2.82993 D68 0.51654 -0.00000 0.00015 -0.00033 -0.00019 0.51636 D69 0.50944 -0.00000 0.00026 -0.00036 -0.00009 0.50934 D70 -2.42760 0.00001 0.00054 -0.00049 0.00005 -2.42755 D71 -0.27374 0.00001 -0.00054 0.00047 -0.00007 -0.27381 D72 2.64779 0.00001 -0.00081 0.00064 -0.00017 2.64761 D73 2.73783 -0.00000 0.00138 -0.00029 0.00109 2.73892 D74 -0.25432 -0.00000 0.00090 -0.00026 0.00065 -0.25368 D75 -0.12311 -0.00002 0.00041 -0.00019 0.00022 -0.12289 D76 3.00509 -0.00001 0.00059 -0.00028 0.00031 3.00540 D77 1.19473 0.00001 0.00076 -0.00012 0.00065 1.19538 D78 -1.96025 0.00002 0.00095 -0.00021 0.00073 -1.95952 D79 -2.73928 -0.00000 0.00048 -0.00014 0.00034 -2.73894 D80 0.38892 -0.00000 0.00066 -0.00024 0.00043 0.38935 D81 0.00989 0.00000 -0.00007 0.00009 0.00002 0.00991 D82 -3.13949 0.00000 -0.00013 0.00014 0.00001 -3.13948 D83 -3.12677 -0.00000 0.00001 -0.00008 -0.00007 -3.12684 D84 0.00703 -0.00000 -0.00005 -0.00003 -0.00008 0.00696 D85 -3.01691 -0.00000 -0.00030 -0.00017 -0.00047 -3.01738 D86 0.12556 -0.00000 -0.00035 -0.00011 -0.00046 0.12510 D87 0.13280 -0.00000 -0.00024 -0.00022 -0.00046 0.13234 D88 -3.00792 -0.00000 -0.00029 -0.00016 -0.00045 -3.00836 D89 -3.13348 -0.00000 -0.00003 0.00001 -0.00002 -3.13350 D90 0.01701 0.00000 -0.00002 -0.00000 -0.00003 0.01698 D91 0.00724 -0.00000 0.00001 -0.00005 -0.00003 0.00720 D92 -3.12546 -0.00000 0.00002 -0.00006 -0.00004 -3.12550 D93 3.13502 0.00000 0.00003 -0.00002 0.00001 3.13504 D94 -0.00518 0.00000 0.00005 -0.00003 0.00002 -0.00516 D95 -0.00571 0.00000 -0.00001 0.00004 0.00003 -0.00568 D96 3.13727 0.00000 0.00001 0.00002 0.00003 3.13730 D97 -0.00373 0.00000 -0.00002 0.00003 0.00001 -0.00372 D98 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D99 3.12909 -0.00000 -0.00003 0.00005 0.00002 3.12911 D100 -0.00814 0.00000 -0.00001 0.00002 0.00001 -0.00813 D101 -0.00137 0.00000 0.00003 -0.00001 0.00001 -0.00136 D102 -3.14053 0.00000 0.00001 -0.00002 -0.00000 -3.14053 D103 3.13588 0.00000 0.00000 0.00002 0.00002 3.13590 D104 -0.00327 0.00000 -0.00001 0.00001 0.00000 -0.00327 D105 0.00287 -0.00000 -0.00003 0.00001 -0.00002 0.00285 D106 -3.14007 -0.00000 0.00001 -0.00001 -0.00000 -3.14007 D107 -3.14116 -0.00000 -0.00001 0.00001 -0.00000 -3.14116 D108 -0.00092 -0.00000 0.00002 -0.00000 0.00002 -0.00090 D109 0.00071 0.00000 0.00002 -0.00002 -0.00000 0.00071 D110 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14089 D111 -3.13952 -0.00000 -0.00002 -0.00000 -0.00002 -3.13954 D112 0.00066 -0.00000 -0.00004 0.00001 -0.00002 0.00064 Item Value Threshold Converged? Maximum Force 0.000094 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.006653 0.000006 NO RMS Displacement 0.001173 0.000004 NO Predicted change in Energy=-2.260381D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.617885 5.312448 7.284122 2 9 0 -1.114728 7.945066 3.836453 3 9 0 3.890753 9.617409 3.867945 4 8 0 3.105767 5.627223 4.901131 5 1 0 3.253492 5.388148 3.964529 6 7 0 5.275480 7.438412 0.955198 7 7 0 4.361066 6.040189 2.464028 8 7 0 4.956284 7.080063 3.086933 9 7 0 2.048838 7.543985 8.477848 10 7 0 -0.374651 9.401244 15.456547 11 6 0 4.575683 6.301356 1.187131 12 6 0 5.492915 7.902700 2.173586 13 6 0 4.935431 7.171830 4.538696 14 6 0 3.532443 6.929388 5.060746 15 6 0 2.417799 8.009860 4.921843 16 6 0 1.059351 7.520311 4.585462 17 6 0 0.115691 8.376851 4.151135 18 6 0 0.350404 9.807633 4.261836 19 6 0 1.639582 10.186468 4.205143 20 6 0 2.663325 9.349150 4.360445 21 6 0 3.066056 7.581479 6.293584 22 6 0 2.282689 6.922920 7.359558 23 6 0 0.984714 5.532120 8.861926 24 6 0 1.313286 6.768376 9.347173 25 6 0 0.950413 7.318025 10.667088 26 6 0 0.333527 6.522290 11.641668 27 6 0 -0.010934 7.053392 12.874323 28 6 0 0.264943 8.398281 13.149113 29 6 0 0.885903 9.202416 12.187360 30 6 0 1.224621 8.660779 10.956419 31 6 0 -0.089368 8.953860 14.427307 32 1 0 4.214455 5.649429 0.405098 33 1 0 6.015965 8.809604 2.440261 34 1 0 0.827174 6.469300 4.705014 35 1 0 -0.475321 10.445268 4.572240 36 1 0 3.694338 8.373100 6.689632 37 1 0 0.410206 4.748726 9.334031 38 1 0 0.125667 5.476339 11.444136 39 1 0 -0.487521 6.434319 13.625856 40 1 0 1.097824 10.242689 12.407485 41 1 0 1.705255 9.273802 10.203421 42 1 0 5.320401 8.148260 4.821988 43 1 0 5.577897 6.391488 4.955559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.126818 0.000000 3 F 5.947174 5.277553 0.000000 4 O 2.826928 4.931381 4.195863 0.000000 5 H 3.701437 5.063159 4.278093 0.977856 0.000000 6 N 7.612687 7.028022 3.892248 4.853705 4.165105 7 N 5.593564 5.957888 3.871522 2.772326 1.975698 8 N 5.646748 6.177961 2.860675 2.970939 2.555828 9 N 2.567189 5.631302 5.379865 4.193326 5.144790 10 N 9.352913 11.734340 12.350550 11.737689 12.701764 11 C 6.848343 6.488564 4.318808 4.050791 3.208751 12 C 6.916852 6.813800 2.894478 4.279693 3.813852 13 C 4.690499 6.139664 2.742648 2.421744 2.517957 14 C 3.350138 4.911893 2.962536 1.379552 1.911786 15 C 3.673724 3.696081 2.421676 2.480058 2.913452 16 C 3.531201 2.338387 3.595760 2.805574 3.121847 17 C 4.632792 1.341415 3.983752 4.130800 4.337391 18 C 5.563039 2.407638 3.567269 5.047431 5.296051 19 C 5.765123 3.570160 2.346339 4.839506 5.068183 20 C 5.092719 4.064444 1.349481 3.786930 4.024249 21 C 2.868251 4.862988 3.272440 2.399921 3.204735 22 C 1.743925 4.999949 4.694412 2.898302 3.850221 23 C 1.714243 5.956958 7.076334 4.493975 5.399313 24 C 2.543361 6.135787 6.691955 4.927728 5.885769 25 C 3.989024 7.163488 7.756359 6.383621 7.345263 26 C 4.701224 8.064931 9.091996 7.343113 8.291619 27 C 6.077358 9.148581 10.144565 8.678685 9.633999 28 C 6.763944 9.425208 10.038569 9.153046 10.116764 29 C 6.301539 8.678773 8.855168 8.414210 9.368514 30 C 4.985152 7.528526 7.633470 7.029060 7.982039 31 C 8.197541 10.688087 11.304060 10.584112 11.548104 32 H 7.360482 6.741242 5.276453 4.630766 3.696115 33 H 7.418639 7.317347 2.684652 4.965148 4.654140 34 H 2.935187 2.589067 4.471778 2.437118 2.757576 35 H 6.171033 2.683511 4.499331 6.012147 6.312512 36 H 3.746020 5.608116 3.090114 3.329414 4.065768 37 H 2.445076 6.539524 8.105331 5.261977 6.109393 38 H 4.422589 8.093827 9.419289 7.191292 8.107748 39 H 6.775613 9.925128 11.158772 9.470161 10.413015 40 H 7.129277 9.145330 9.006396 9.037683 9.974817 41 H 4.921612 7.089156 6.710643 6.585837 7.511266 42 H 5.273761 6.513329 2.261082 3.356560 3.553247 43 H 4.718922 6.961123 3.799464 2.588144 2.718766 6 7 8 9 10 6 N 0.000000 7 N 2.251166 0.000000 8 N 2.185084 1.350420 0.000000 9 N 8.186125 6.616180 6.142511 0.000000 10 N 15.686485 14.231277 13.667995 7.617411 0.000000 11 C 1.355140 1.320884 2.088178 7.815601 15.418539 12 C 1.321859 2.198724 1.341233 7.192640 14.598322 13 C 3.609454 2.432027 1.454810 4.897739 12.343692 14 C 4.489189 2.867096 2.438436 3.775632 11.377527 15 C 4.922111 3.700912 3.267312 3.605321 10.986979 16 C 5.564285 4.194349 4.198273 4.016256 11.125410 17 C 6.141507 5.131231 5.123039 4.811566 11.362313 18 C 6.387758 5.788883 5.480344 5.077749 11.225524 19 C 5.597653 5.256386 4.679814 5.040458 11.457215 20 C 4.697870 4.174679 3.468176 4.537535 11.504585 21 C 5.779307 4.326445 3.755928 2.409802 9.955395 22 C 7.087903 5.391205 5.042632 1.300377 8.874952 23 C 9.195705 7.251965 7.177747 2.308132 7.765759 24 C 9.304471 7.562864 7.249772 1.377799 6.863350 25 C 10.632098 8.975278 8.576851 2.459749 5.388368 26 C 11.809439 10.034071 9.739841 3.741111 4.831479 27 C 13.044538 11.336455 10.975745 4.879788 3.508929 28 C 13.218109 11.683744 11.180065 5.072753 2.596009 29 C 12.187763 10.799057 10.192652 4.226498 3.509432 30 C 10.859469 9.424728 8.851711 2.840753 4.832919 31 C 14.579983 13.092589 12.552840 6.477324 1.157961 32 H 2.151475 2.100804 3.128779 8.570212 16.176591 33 H 2.152649 3.226285 2.128948 7.334327 14.512536 34 H 5.898113 4.206490 4.476692 4.108733 11.208752 35 H 7.429393 6.873130 6.559959 5.481112 10.934727 36 H 6.021411 4.872652 4.030372 2.567649 9.719698 37 H 10.055354 8.029577 8.070204 3.351363 7.729627 38 H 11.848550 9.944792 9.785175 4.095438 5.635125 39 H 13.955858 12.175819 11.879432 5.845209 3.488096 40 H 12.508864 11.277505 10.571784 4.861017 3.488981 41 H 10.081905 8.798170 8.125644 2.467371 5.651334 42 H 3.931662 3.305187 2.069793 4.943034 12.128373 43 H 4.146131 2.794963 2.086218 5.117521 12.440345 11 12 13 14 15 11 C 0.000000 12 C 2.092537 0.000000 13 C 3.481398 2.537460 0.000000 14 C 4.060501 3.623049 1.516474 0.000000 15 C 4.639345 4.125620 2.680964 1.558571 0.000000 16 C 5.039751 5.061606 3.891995 2.586748 1.482629 17 C 5.743216 5.748918 4.983190 3.820568 2.455275 18 C 6.292914 5.868133 5.295903 4.364393 2.818106 19 C 5.729152 4.918435 4.479054 3.863101 2.420104 20 C 4.797507 3.857609 3.151977 2.664776 1.472803 21 C 5.476637 4.792412 2.596538 1.470588 1.576522 22 C 6.613851 6.177364 3.880240 2.616575 2.672479 23 C 8.508188 8.406987 6.081706 4.784585 4.870029 24 C 8.800433 8.379519 6.033586 4.829496 4.727026 25 C 10.200283 9.649650 7.311562 6.184576 5.969899 26 C 11.284594 10.870575 8.488325 7.328528 7.191182 27 C 12.577483 12.063144 9.693464 8.580377 8.369917 28 C 12.886761 12.167148 9.872028 8.846236 8.513145 29 C 11.959751 11.099076 8.889546 7.934699 7.520414 30 C 10.594125 9.794446 7.561366 6.563742 6.185747 31 C 14.286382 13.506313 11.234272 10.244435 9.875771 32 H 1.080310 3.136756 4.463646 4.876320 5.403757 33 H 3.152151 1.080357 2.872853 4.070632 4.443495 34 H 5.143445 5.498355 4.171210 2.767076 2.224956 35 H 7.358233 6.916504 6.323982 5.353710 3.797838 36 H 5.945285 4.883731 2.758603 2.182610 2.210560 37 H 9.280831 9.330244 7.024552 5.724038 5.842330 38 H 11.211131 10.983518 8.584500 7.380050 7.362941 39 H 13.430398 13.002933 10.607961 9.474509 9.310373 40 H 12.390559 11.380908 9.277675 8.419020 7.922291 41 H 9.918078 8.983570 6.851382 5.939865 5.477256 42 H 4.144616 2.665350 1.087139 2.177027 2.907615 43 H 3.900463 3.167074 1.093376 2.117612 3.550561 16 17 18 19 20 16 C 0.000000 17 C 1.346401 0.000000 18 C 2.416440 1.454126 0.000000 19 C 2.754942 2.366405 1.344883 0.000000 20 C 2.442952 2.734889 2.359987 1.331643 0.000000 21 C 2.635961 3.731938 4.056912 3.630755 2.650260 22 C 3.090152 4.135671 4.653082 4.584175 3.876358 23 C 4.716633 5.571288 6.312146 6.616452 6.136024 24 C 4.827399 5.569582 6.002073 6.183065 5.774985 25 C 6.085964 6.653985 6.898218 7.103495 6.843485 26 C 7.163304 7.719776 8.078099 8.392490 8.150786 27 C 8.370708 8.823922 9.049384 9.364563 9.214569 28 C 8.645117 8.999242 8.998737 9.223982 9.159535 29 C 7.787709 8.115152 7.966616 8.077881 8.027537 30 C 6.474340 6.900886 6.848136 6.933948 6.786059 31 C 10.011819 10.294401 10.210735 10.440364 10.443911 32 H 5.561503 6.186396 6.862652 6.454072 5.633712 33 H 5.552674 6.158539 6.034301 4.915618 3.901078 34 H 1.082970 2.109915 3.401204 3.837606 3.432742 35 H 3.303144 2.192024 1.088462 2.162070 3.331281 36 H 3.478209 4.387562 4.374240 3.699055 2.727778 37 H 5.536423 6.333439 7.164027 7.575348 7.139818 38 H 7.217410 7.848627 8.390236 8.768140 8.462686 39 H 9.235850 9.690596 9.988305 10.361130 10.211362 40 H 8.282323 8.521342 8.191429 8.220406 8.246458 41 H 5.920590 6.321504 6.117437 6.067669 5.921482 42 H 4.313561 5.252743 5.269550 4.252437 2.952153 43 H 4.672094 5.867236 6.283151 5.520446 4.194836 21 22 23 24 25 21 C 0.000000 22 C 1.477723 0.000000 23 C 3.889504 2.424082 0.000000 24 C 3.613550 2.216808 1.368120 0.000000 25 C 4.865479 3.587592 2.539535 1.475116 0.000000 26 C 6.098410 4.721886 3.021828 2.507029 1.401267 27 C 7.283740 5.974141 4.405100 3.778304 2.422005 28 C 7.450616 6.306103 5.207007 4.267361 2.792360 29 C 6.489768 5.518585 4.953720 3.764820 2.422048 30 C 5.128138 4.132441 3.772660 2.485704 1.400675 31 C 8.831623 7.726865 6.620831 5.705395 4.230407 32 H 6.302849 7.329257 9.053338 9.467287 10.897092 33 H 5.005832 6.457277 8.791654 8.601584 9.775751 34 H 2.961941 3.061192 4.264158 4.677114 6.023441 35 H 4.868846 5.270928 6.683721 6.286385 6.997109 36 H 1.085475 2.131801 4.486880 3.912425 4.945954 37 H 4.931769 3.483081 1.080115 2.212400 2.944514 38 H 6.293305 4.840363 2.721926 2.734420 2.162364 39 H 8.228372 6.868718 5.067195 4.654206 3.406303 40 H 6.952393 6.156812 5.896884 4.634953 3.406520 41 H 4.472422 3.734653 4.039674 2.676557 2.147053 42 H 2.751164 4.143479 6.477922 6.199867 7.345153 43 H 3.084758 4.113396 6.090611 6.133124 7.409023 26 27 28 29 30 26 C 0.000000 27 C 1.385698 0.000000 28 C 2.407579 1.400123 0.000000 29 C 2.790336 2.427868 1.398998 0.000000 30 C 2.415937 2.790815 2.407862 1.386836 0.000000 31 C 3.721713 2.455543 1.438048 2.455666 3.722838 32 H 11.919899 13.240340 13.622216 12.748516 11.372674 33 H 11.053860 12.176923 12.162359 11.021696 9.772619 34 H 6.954399 8.232934 8.679855 7.966107 6.636310 35 H 8.125318 8.980259 8.848780 7.835028 6.843386 36 H 6.264440 7.329466 7.313432 6.228971 4.938393 37 H 2.911461 4.245293 5.281592 5.310662 4.312723 38 H 1.084545 2.133352 3.385866 3.874789 3.403855 39 H 2.149153 1.084061 2.156533 3.408508 3.874849 40 H 3.874532 3.408651 2.155353 1.084221 2.150375 41 H 3.394261 3.874176 3.393838 2.147660 1.083426 42 H 8.603530 9.719155 9.744803 8.661681 7.393871 43 H 8.498505 9.714935 9.969404 9.067252 7.753129 31 32 33 34 35 31 C 0.000000 32 H 15.035441 0.000000 33 H 13.453073 4.168217 0.000000 34 H 10.076510 5.534902 6.126148 0.000000 35 H 9.974748 7.896780 7.025491 4.185981 0.000000 36 H 8.632805 6.869081 4.861857 3.972883 5.115005 37 H 6.623760 9.747277 9.769306 4.956010 7.477259 38 H 4.586796 11.773211 11.263927 6.847908 8.501435 39 H 2.673749 14.053935 13.155032 9.017265 9.902314 40 H 2.673983 13.223794 11.206579 8.581362 7.994179 41 H 4.600461 10.744268 8.891814 6.234480 6.151215 42 H 11.053358 5.193860 2.567842 4.798091 6.239311 43 H 11.331268 4.807943 3.516521 4.757961 7.295307 36 37 38 39 40 36 H 0.000000 37 H 5.560077 0.000000 38 H 6.613013 2.250095 0.000000 39 H 8.328146 4.697543 2.460412 0.000000 40 H 6.552182 6.332660 4.958954 4.301329 0.000000 41 H 4.136959 4.786367 4.295951 4.958225 2.483065 42 H 2.486509 7.485010 8.830474 10.685394 8.930653 43 H 3.237528 6.969555 8.524431 10.581360 9.509679 41 42 43 41 H 0.000000 42 H 6.579966 0.000000 43 H 7.130578 1.780559 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): 0.3272737 0.0637509 0.0618371 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 2865.9250391501 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.001230 -0.000561 0.000369 Rot= 1.000000 0.000010 0.000006 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2654. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2230 2146. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3180. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3008 2932. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195362 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 0.000009028 0.000019941 -0.000014521 2 9 -0.000027651 -0.000011059 -0.000002148 3 9 -0.000006273 0.000004292 0.000002859 4 8 -0.000010449 0.000065850 0.000038910 5 1 0.000015030 -0.000023922 -0.000052280 6 7 -0.000038154 -0.000035898 0.000022138 7 7 0.000005873 0.000022929 0.000007911 8 7 0.000024236 -0.000021711 0.000028304 9 7 -0.000009397 -0.000013529 0.000015140 10 7 0.000005722 -0.000017809 -0.000024351 11 6 0.000010816 0.000008331 -0.000052646 12 6 -0.000002560 0.000015370 0.000028113 13 6 -0.000040879 0.000019408 -0.000003195 14 6 0.000050979 -0.000071866 -0.000014187 15 6 -0.000049789 0.000062602 0.000023189 16 6 0.000002563 -0.000036235 -0.000005843 17 6 0.000055115 0.000059955 0.000013597 18 6 -0.000012442 -0.000052451 -0.000011817 19 6 -0.000008470 0.000027740 0.000018356 20 6 0.000018292 -0.000018501 -0.000013995 21 6 -0.000019637 -0.000002663 -0.000000114 22 6 0.000000929 -0.000038288 0.000005707 23 6 0.000003424 0.000012965 0.000012478 24 6 0.000011981 0.000017676 -0.000018944 25 6 0.000001913 0.000008066 0.000006281 26 6 0.000002938 0.000019533 0.000001933 27 6 0.000012357 0.000008630 -0.000021031 28 6 0.000000688 -0.000008345 -0.000005768 29 6 -0.000011006 -0.000025267 0.000012678 30 6 0.000000086 -0.000025504 -0.000010995 31 6 -0.000007440 0.000023587 0.000045667 32 1 0.000000086 0.000001169 -0.000012561 33 1 0.000004010 0.000007981 -0.000008874 34 1 -0.000007313 0.000002063 0.000000039 35 1 0.000002043 0.000013192 -0.000005204 36 1 -0.000000128 0.000012246 0.000000589 37 1 -0.000000417 -0.000010144 -0.000006376 38 1 -0.000001352 -0.000010971 -0.000005734 39 1 -0.000002108 -0.000002632 0.000006454 40 1 0.000000261 0.000001789 0.000004473 41 1 0.000002947 -0.000000361 -0.000005311 42 1 0.000004384 0.000003542 -0.000000110 43 1 0.000009761 -0.000011703 0.000001190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071866 RMS 0.000022034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057500 RMS 0.000010465 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= -3.11D-07 DEPred=-2.26D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 7.00D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00186 0.00485 0.01051 0.01098 0.01130 Eigenvalues --- 0.01444 0.01511 0.01589 0.01709 0.01786 Eigenvalues --- 0.01799 0.01826 0.01896 0.01932 0.02038 Eigenvalues --- 0.02091 0.02108 0.02137 0.02149 0.02152 Eigenvalues --- 0.02182 0.02183 0.02206 0.02213 0.02214 Eigenvalues --- 0.02326 0.02372 0.02393 0.02484 0.02514 Eigenvalues --- 0.02525 0.02554 0.02639 0.02926 0.03452 Eigenvalues --- 0.03558 0.04695 0.05731 0.05867 0.06839 Eigenvalues --- 0.08211 0.09010 0.09190 0.11350 0.12744 Eigenvalues --- 0.13193 0.15509 0.15804 0.15980 0.15997 Eigenvalues --- 0.16000 0.16001 0.16007 0.16040 0.16157 Eigenvalues --- 0.16251 0.17708 0.18024 0.20451 0.21056 Eigenvalues --- 0.22005 0.22367 0.22956 0.23128 0.23357 Eigenvalues --- 0.23821 0.24025 0.24267 0.24591 0.24689 Eigenvalues --- 0.24998 0.25084 0.25733 0.25953 0.26462 Eigenvalues --- 0.29133 0.30156 0.30321 0.31466 0.33105 Eigenvalues --- 0.33379 0.33907 0.34372 0.34528 0.34955 Eigenvalues --- 0.35049 0.35153 0.35240 0.35291 0.35400 Eigenvalues --- 0.35438 0.35557 0.35562 0.35651 0.35735 Eigenvalues --- 0.35931 0.35965 0.37411 0.39881 0.41896 Eigenvalues --- 0.42496 0.43447 0.45618 0.45921 0.46455 Eigenvalues --- 0.47252 0.47810 0.48277 0.48491 0.49750 Eigenvalues --- 0.50626 0.51628 0.51980 0.53329 0.54925 Eigenvalues --- 0.55139 0.55699 0.57940 0.58671 0.60862 Eigenvalues --- 0.64150 0.68305 1.30411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.90167315D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.60410 -0.28188 -0.37243 -0.11900 0.11574 RFO-DIIS coefs: 0.09164 -0.03817 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00077834 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29554 -0.00003 -0.00005 -0.00001 -0.00007 3.29547 R2 3.23945 0.00001 -0.00002 0.00003 0.00001 3.23946 R3 2.53491 0.00003 0.00018 -0.00008 0.00010 2.53501 R4 2.55015 -0.00001 -0.00012 0.00008 -0.00004 2.55011 R5 1.84788 0.00006 -0.00010 0.00012 0.00003 1.84791 R6 2.60698 -0.00004 -0.00009 0.00000 -0.00008 2.60689 R7 2.56084 -0.00004 0.00004 -0.00008 -0.00003 2.56081 R8 2.49795 0.00002 0.00011 -0.00005 0.00006 2.49801 R9 2.55192 0.00001 -0.00013 0.00009 -0.00004 2.55189 R10 2.49611 0.00002 0.00001 0.00003 0.00003 2.49614 R11 2.53456 -0.00001 -0.00011 0.00007 -0.00004 2.53452 R12 2.74919 -0.00001 0.00002 -0.00002 -0.00000 2.74919 R13 2.45736 -0.00000 0.00002 -0.00002 0.00001 2.45736 R14 2.60366 -0.00003 -0.00006 -0.00000 -0.00006 2.60360 R15 2.18823 -0.00003 -0.00001 -0.00001 -0.00001 2.18822 R16 2.04149 0.00001 0.00000 0.00001 0.00001 2.04150 R17 2.04158 0.00000 0.00001 -0.00001 0.00000 2.04158 R18 2.86572 -0.00002 -0.00014 0.00005 -0.00008 2.86564 R19 2.05439 0.00000 -0.00002 0.00001 -0.00001 2.05438 R20 2.06618 0.00002 0.00006 -0.00002 0.00003 2.06622 R21 2.94527 0.00003 0.00042 0.00002 0.00044 2.94571 R22 2.77901 0.00001 -0.00001 -0.00002 -0.00003 2.77898 R23 2.80176 -0.00000 -0.00008 -0.00002 -0.00011 2.80166 R24 2.78319 0.00000 0.00002 -0.00005 -0.00003 2.78317 R25 2.97919 0.00000 -0.00017 0.00006 -0.00011 2.97909 R26 2.54433 0.00000 -0.00003 0.00005 0.00002 2.54435 R27 2.04652 0.00000 0.00001 -0.00001 -0.00000 2.04651 R28 2.74790 -0.00003 -0.00013 -0.00004 -0.00017 2.74773 R29 2.54146 -0.00000 0.00008 0.00001 0.00009 2.54155 R30 2.05689 0.00000 -0.00002 0.00002 0.00001 2.05690 R31 2.51644 0.00001 0.00007 -0.00000 0.00007 2.51651 R32 2.79249 -0.00001 -0.00001 0.00000 -0.00001 2.79249 R33 2.05125 0.00001 0.00003 -0.00001 0.00002 2.05128 R34 2.58537 0.00000 -0.00001 0.00002 0.00001 2.58538 R35 2.04112 0.00000 0.00000 -0.00000 0.00000 2.04112 R36 2.78756 0.00000 0.00001 0.00001 0.00001 2.78758 R37 2.64801 -0.00001 -0.00003 0.00002 -0.00001 2.64800 R38 2.64689 -0.00002 -0.00014 0.00008 -0.00006 2.64683 R39 2.61859 -0.00000 0.00008 -0.00006 0.00002 2.61861 R40 2.04949 0.00001 0.00001 0.00000 0.00001 2.04950 R41 2.64585 -0.00001 -0.00008 0.00005 -0.00003 2.64582 R42 2.04858 0.00001 -0.00001 0.00002 0.00000 2.04858 R43 2.64372 -0.00001 -0.00005 0.00002 -0.00003 2.64369 R44 2.71752 0.00002 0.00011 -0.00005 0.00006 2.71758 R45 2.62074 0.00001 0.00011 -0.00006 0.00005 2.62079 R46 2.04888 0.00000 -0.00003 0.00002 -0.00000 2.04888 R47 2.04738 0.00001 0.00003 -0.00002 0.00001 2.04739 A1 1.55345 -0.00001 -0.00005 0.00000 -0.00005 1.55339 A2 1.87012 0.00002 0.00011 0.00001 0.00013 1.87024 A3 1.79456 0.00003 -0.00021 0.00019 -0.00003 1.79454 A4 1.79470 0.00002 -0.00012 0.00014 0.00002 1.79472 A5 1.91191 -0.00001 0.00010 -0.00011 -0.00001 1.91190 A6 2.09735 0.00001 0.00005 -0.00002 0.00004 2.09739 A7 2.27391 0.00000 -0.00016 0.00013 -0.00003 2.27388 A8 1.94953 0.00000 -0.00001 -0.00002 -0.00002 1.94951 A9 1.99902 -0.00003 0.00017 -0.00018 -0.00000 1.99902 A10 2.15931 0.00001 -0.00016 0.00011 -0.00005 2.15926 A11 2.12485 0.00002 -0.00002 0.00007 0.00006 2.12491 A12 1.92456 -0.00001 0.00006 -0.00004 0.00002 1.92458 A13 2.21680 -0.00001 -0.00007 -0.00000 -0.00007 2.21673 A14 2.14181 0.00002 0.00001 0.00004 0.00005 2.14186 A15 1.92486 -0.00001 0.00010 -0.00012 -0.00002 1.92484 A16 1.88769 0.00001 -0.00006 0.00008 0.00002 1.88772 A17 1.90395 -0.00000 -0.00009 0.00003 -0.00005 1.90390 A18 1.96221 0.00000 0.00001 0.00006 0.00006 1.96227 A19 1.87368 0.00001 0.00006 -0.00007 -0.00001 1.87367 A20 1.91091 -0.00000 -0.00003 0.00002 -0.00001 1.91089 A21 1.97928 -0.00000 0.00001 -0.00004 -0.00003 1.97925 A22 2.00739 0.00000 -0.00004 -0.00004 -0.00008 2.00731 A23 2.00144 0.00001 -0.00008 0.00008 0.00000 2.00144 A24 2.11781 0.00000 0.00007 0.00001 0.00007 2.11789 A25 2.10728 0.00000 0.00013 0.00000 0.00014 2.10742 A26 2.03374 -0.00001 -0.00020 -0.00004 -0.00025 2.03350 A27 2.14736 0.00000 -0.00023 0.00002 -0.00020 2.14716 A28 1.94606 0.00000 0.00007 0.00003 0.00010 1.94616 A29 2.07652 0.00000 0.00027 -0.00004 0.00023 2.07675 A30 2.10622 -0.00000 0.00007 0.00002 0.00009 2.10631 A31 2.10053 -0.00002 0.00001 -0.00003 -0.00003 2.10050 A32 2.08499 0.00002 0.00005 0.00003 0.00008 2.08507 A33 2.09757 0.00000 -0.00005 0.00000 -0.00005 2.09752 A34 2.11038 -0.00001 -0.00021 0.00006 -0.00015 2.11024 A35 2.07446 -0.00001 0.00010 -0.00007 0.00002 2.07448 A36 2.08090 0.00002 0.00009 -0.00001 0.00009 2.08099 A37 2.01383 0.00000 0.00007 0.00006 0.00013 2.01396 A38 2.06652 0.00001 0.00010 -0.00006 0.00004 2.06656 A39 2.18242 -0.00001 -0.00019 0.00002 -0.00017 2.18225 A40 2.15904 -0.00001 -0.00012 -0.00007 -0.00019 2.15886 A41 2.06180 0.00000 -0.00006 -0.00002 -0.00007 2.06172 A42 2.13139 -0.00001 -0.00006 -0.00001 -0.00007 2.13133 A43 2.08068 0.00000 0.00016 0.00003 0.00019 2.08087 A44 2.18370 -0.00001 0.00006 -0.00005 0.00001 2.18371 A45 2.03274 0.00000 -0.00014 0.00005 -0.00009 2.03265 A46 2.13031 0.00000 0.00005 0.00001 0.00006 2.13038 A47 1.93618 -0.00000 -0.00020 0.00004 -0.00016 1.93602 A48 1.94835 0.00000 0.00004 -0.00002 0.00002 1.94837 A49 1.99292 0.00001 0.00004 0.00002 0.00006 1.99298 A50 2.19252 0.00000 0.00002 -0.00002 0.00000 2.19252 A51 2.09768 -0.00001 -0.00006 0.00000 -0.00006 2.09762 A52 1.93215 0.00000 0.00006 -0.00003 0.00004 1.93218 A53 2.10112 -0.00001 -0.00017 0.00005 -0.00011 2.10101 A54 2.24990 0.00001 0.00010 -0.00003 0.00008 2.24998 A55 1.99665 -0.00000 -0.00004 0.00002 -0.00002 1.99663 A56 2.07846 -0.00000 -0.00001 -0.00000 -0.00002 2.07844 A57 2.20804 0.00001 0.00006 -0.00002 0.00004 2.20809 A58 2.11651 0.00001 0.00004 -0.00002 0.00002 2.11653 A59 2.08734 -0.00000 -0.00001 0.00001 -0.00000 2.08734 A60 2.07934 -0.00001 -0.00003 0.00001 -0.00002 2.07932 A61 2.10653 0.00000 0.00002 -0.00000 0.00001 2.10654 A62 2.10060 -0.00001 0.00002 -0.00002 0.00000 2.10060 A63 2.07603 0.00000 -0.00004 0.00002 -0.00001 2.07601 A64 2.08720 0.00001 0.00000 0.00001 0.00001 2.08722 A65 2.10261 0.00000 -0.00003 0.00002 -0.00001 2.10261 A66 2.09336 -0.00001 0.00003 -0.00003 -0.00001 2.09335 A67 2.09978 -0.00002 -0.00000 -0.00002 -0.00002 2.09975 A68 2.09093 0.00001 0.00002 0.00000 0.00003 2.09096 A69 2.09247 0.00000 -0.00002 0.00002 -0.00000 2.09247 A70 2.08760 0.00001 -0.00003 0.00004 0.00001 2.08761 A71 2.09287 -0.00001 0.00004 -0.00003 0.00000 2.09288 A72 2.10272 -0.00000 -0.00001 -0.00000 -0.00001 2.10270 A73 2.10591 -0.00000 0.00005 -0.00004 0.00001 2.10592 A74 2.07796 -0.00000 0.00002 -0.00001 0.00001 2.07797 A75 2.09931 0.00000 -0.00006 0.00004 -0.00002 2.09929 A76 3.14161 -0.00001 0.00026 -0.00020 0.00006 3.14167 A77 3.14161 -0.00000 -0.00004 0.00000 -0.00003 3.14157 D1 0.00908 -0.00000 -0.00008 0.00005 -0.00003 0.00904 D2 3.13806 0.00000 0.00002 0.00004 0.00006 3.13813 D3 -0.01028 0.00000 0.00008 -0.00003 0.00005 -0.01023 D4 3.12694 0.00000 0.00008 -0.00003 0.00006 3.12700 D5 -0.89646 0.00001 0.00032 0.00008 0.00039 -0.89606 D6 1.64881 0.00001 0.00040 -0.00003 0.00037 1.64918 D7 2.86881 0.00000 0.00018 0.00001 0.00019 2.86900 D8 -0.00695 0.00000 0.00003 0.00003 0.00006 -0.00689 D9 3.13436 0.00000 -0.00002 0.00004 0.00002 3.13438 D10 0.00574 -0.00000 0.00005 -0.00008 -0.00003 0.00571 D11 -3.13009 0.00000 0.00002 -0.00002 0.00001 -3.13008 D12 -0.00127 0.00000 0.00012 -0.00008 0.00005 -0.00122 D13 3.13484 -0.00000 -0.00032 -0.00005 -0.00037 3.13447 D14 0.00519 -0.00000 -0.00009 0.00002 -0.00007 0.00512 D15 -3.13613 -0.00000 -0.00005 0.00002 -0.00003 -3.13616 D16 -0.00300 0.00000 -0.00012 0.00010 -0.00001 -0.00302 D17 3.13312 -0.00000 -0.00009 0.00004 -0.00005 3.13307 D18 -3.13838 0.00001 0.00039 0.00007 0.00046 -3.13792 D19 -0.00225 0.00000 0.00042 0.00001 0.00043 -0.00183 D20 -0.83156 -0.00000 -0.00040 0.00000 -0.00039 -0.83195 D21 -2.98383 0.00000 -0.00043 -0.00005 -0.00048 -2.98431 D22 1.22221 0.00000 -0.00032 -0.00013 -0.00045 1.22176 D23 2.30325 -0.00001 -0.00095 0.00004 -0.00091 2.30234 D24 0.15098 -0.00001 -0.00098 -0.00001 -0.00099 0.14999 D25 -1.92616 -0.00001 -0.00087 -0.00010 -0.00096 -1.92713 D26 -0.00514 -0.00000 0.00007 -0.00006 0.00001 -0.00513 D27 -3.13488 -0.00000 -0.00004 -0.00005 -0.00008 -3.13496 D28 -0.00313 0.00000 -0.00000 0.00004 0.00003 -0.00310 D29 -3.13755 0.00000 -0.00001 0.00002 0.00000 -3.13755 D30 1.20453 -0.00001 0.00027 -0.00023 0.00004 1.20457 D31 -1.29871 -0.00001 0.00022 -0.00009 0.00013 -1.29858 D32 -2.60255 0.00000 0.00033 -0.00013 0.00021 -2.60235 D33 -2.97040 -0.00001 0.00028 -0.00017 0.00011 -2.97029 D34 0.80955 -0.00001 0.00022 -0.00003 0.00019 0.80974 D35 -0.49429 0.00000 0.00034 -0.00007 0.00027 -0.49403 D36 -0.86782 -0.00000 0.00028 -0.00016 0.00012 -0.86770 D37 2.91213 -0.00000 0.00023 -0.00003 0.00021 2.91234 D38 1.60828 0.00001 0.00034 -0.00006 0.00028 1.60857 D39 -0.04073 -0.00000 -0.00056 0.00015 -0.00041 -0.04114 D40 -2.56115 -0.00000 0.00005 0.00012 0.00017 -2.56098 D41 2.45303 -0.00000 -0.00049 0.00002 -0.00048 2.45255 D42 -0.06739 -0.00000 0.00012 -0.00001 0.00011 -0.06728 D43 0.07337 0.00001 0.00023 0.00011 0.00033 0.07371 D44 2.66700 0.00001 0.00016 0.00005 0.00021 2.66721 D45 -2.39491 0.00001 0.00013 0.00005 0.00018 -2.39473 D46 0.19872 0.00000 0.00006 -0.00001 0.00005 0.19878 D47 -2.87758 0.00000 0.00112 0.00005 0.00117 -2.87641 D48 0.27886 0.00000 0.00086 0.00019 0.00105 0.27992 D49 -0.28799 -0.00000 0.00049 0.00007 0.00056 -0.28743 D50 2.86845 -0.00000 0.00023 0.00022 0.00045 2.86889 D51 2.28933 0.00001 0.00117 0.00010 0.00128 2.29061 D52 -0.83742 0.00001 0.00091 0.00025 0.00116 -0.83625 D53 0.07547 -0.00000 -0.00156 -0.00001 -0.00157 0.07390 D54 3.07401 -0.00000 -0.00125 0.00003 -0.00123 3.07278 D55 -2.47213 0.00000 -0.00089 -0.00001 -0.00091 -2.47303 D56 0.52641 0.00000 -0.00059 0.00003 -0.00057 0.52585 D57 1.24464 -0.00001 -0.00167 -0.00002 -0.00169 1.24296 D58 -2.04000 -0.00001 -0.00136 0.00002 -0.00135 -2.04135 D59 -0.20208 -0.00001 -0.00057 0.00002 -0.00055 -0.20263 D60 -2.55574 -0.00000 -0.00045 -0.00001 -0.00046 -2.55619 D61 2.32257 0.00000 0.00019 0.00005 0.00024 2.32281 D62 -0.03109 0.00001 0.00031 0.00003 0.00034 -0.03075 D63 3.13499 0.00000 -0.00005 0.00004 -0.00002 3.13497 D64 -0.20847 0.00000 -0.00016 -0.00005 -0.00021 -0.20868 D65 -0.02156 0.00000 0.00021 -0.00011 0.00010 -0.02146 D66 2.91817 0.00000 0.00010 -0.00020 -0.00010 2.91808 D67 -2.82993 -0.00000 -0.00024 -0.00011 -0.00035 -2.83028 D68 0.51636 -0.00000 -0.00006 -0.00026 -0.00033 0.51603 D69 0.50934 -0.00000 -0.00009 -0.00004 -0.00014 0.50921 D70 -2.42755 -0.00000 0.00008 -0.00019 -0.00011 -2.42767 D71 -0.27381 0.00001 -0.00001 0.00014 0.00013 -0.27368 D72 2.64761 0.00001 -0.00015 0.00029 0.00014 2.64775 D73 2.73892 -0.00000 0.00070 -0.00009 0.00061 2.73952 D74 -0.25368 -0.00001 0.00038 -0.00013 0.00025 -0.25343 D75 -0.12289 -0.00001 0.00003 -0.00015 -0.00012 -0.12301 D76 3.00540 -0.00001 0.00015 -0.00016 -0.00002 3.00538 D77 1.19538 0.00000 0.00036 -0.00017 0.00020 1.19557 D78 -1.95952 0.00000 0.00048 -0.00018 0.00030 -1.95922 D79 -2.73894 -0.00000 0.00015 -0.00012 0.00003 -2.73891 D80 0.38935 -0.00000 0.00026 -0.00013 0.00013 0.38948 D81 0.00991 -0.00000 -0.00006 0.00000 -0.00006 0.00985 D82 -3.13948 -0.00000 -0.00005 0.00002 -0.00003 -3.13951 D83 -3.12684 -0.00000 -0.00007 -0.00000 -0.00007 -3.12690 D84 0.00696 -0.00000 -0.00006 0.00002 -0.00004 0.00692 D85 -3.01738 -0.00000 -0.00033 -0.00010 -0.00042 -3.01781 D86 0.12510 -0.00000 -0.00032 -0.00013 -0.00044 0.12466 D87 0.13234 -0.00000 -0.00034 -0.00012 -0.00045 0.13188 D88 -3.00836 -0.00000 -0.00033 -0.00015 -0.00047 -3.00884 D89 -3.13350 -0.00000 -0.00001 -0.00003 -0.00005 -3.13355 D90 0.01698 -0.00000 -0.00001 -0.00005 -0.00006 0.01692 D91 0.00720 -0.00000 -0.00002 -0.00000 -0.00003 0.00718 D92 -3.12550 -0.00000 -0.00002 -0.00002 -0.00004 -3.12554 D93 3.13504 0.00000 0.00001 0.00003 0.00004 3.13508 D94 -0.00516 0.00000 0.00002 0.00001 0.00003 -0.00513 D95 -0.00568 0.00000 0.00002 0.00000 0.00002 -0.00566 D96 3.13730 0.00000 0.00003 -0.00001 0.00001 3.13732 D97 -0.00372 0.00000 0.00001 0.00001 0.00001 -0.00371 D98 -3.14096 0.00000 0.00000 0.00000 0.00001 -3.14095 D99 3.12911 0.00000 0.00001 0.00002 0.00003 3.12913 D100 -0.00813 0.00000 0.00000 0.00002 0.00002 -0.00811 D101 -0.00136 0.00000 0.00001 -0.00000 0.00001 -0.00135 D102 -3.14053 0.00000 -0.00001 0.00001 -0.00000 -3.14053 D103 3.13590 0.00000 0.00002 -0.00000 0.00002 3.13592 D104 -0.00327 0.00000 -0.00000 0.00001 0.00001 -0.00326 D105 0.00285 -0.00000 -0.00002 -0.00000 -0.00002 0.00284 D106 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D107 -3.14116 -0.00000 0.00000 -0.00001 -0.00001 -3.14117 D108 -0.00090 -0.00000 0.00002 -0.00001 0.00000 -0.00090 D109 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D110 3.14089 0.00000 -0.00001 0.00002 0.00001 3.14090 D111 -3.13954 -0.00000 -0.00001 0.00001 -0.00001 -3.13955 D112 0.00064 0.00000 -0.00002 0.00002 -0.00000 0.00064 Item Value Threshold Converged? Maximum Force 0.000058 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.005916 0.000006 NO RMS Displacement 0.000778 0.000004 NO Predicted change in Energy=-9.117453D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618043 5.312226 7.284379 2 9 0 -1.114070 7.944383 3.834612 3 9 0 3.891463 9.617641 3.869878 4 8 0 3.105648 5.627239 4.901219 5 1 0 3.253584 5.388052 3.964665 6 7 0 5.274260 7.439383 0.955361 7 7 0 4.361098 6.040221 2.464074 8 7 0 4.956112 7.080100 3.087122 9 7 0 2.048883 7.543823 8.478078 10 7 0 -0.374400 9.401502 15.456723 11 6 0 4.575108 6.301926 1.187167 12 6 0 5.491987 7.903305 2.173873 13 6 0 4.935404 7.171614 4.538900 14 6 0 3.532459 6.929294 5.060997 15 6 0 2.417678 8.009981 4.922253 16 6 0 1.059492 7.520245 4.585335 17 6 0 0.116152 8.376533 4.149790 18 6 0 0.350618 9.807315 4.259839 19 6 0 1.639811 10.186415 4.204131 20 6 0 2.663465 9.349178 4.360786 21 6 0 3.066002 7.581338 6.293813 22 6 0 2.282749 6.922701 7.359819 23 6 0 0.984914 5.531934 8.862202 24 6 0 1.313384 6.768235 9.347412 25 6 0 0.950494 7.317948 10.667303 26 6 0 0.333191 6.522406 11.641767 27 6 0 -0.011225 7.053568 12.874419 28 6 0 0.265099 8.398324 13.149329 29 6 0 0.886449 9.202266 12.187689 30 6 0 1.225129 8.660558 10.956739 31 6 0 -0.089162 8.953991 14.427533 32 1 0 4.213888 5.650140 0.405004 33 1 0 6.014725 8.810370 2.440615 34 1 0 0.827168 6.469320 4.705344 35 1 0 -0.475420 10.445098 4.569110 36 1 0 3.694305 8.372975 6.689832 37 1 0 0.410507 4.748445 9.334274 38 1 0 0.124946 5.476540 11.444155 39 1 0 -0.488132 6.434622 13.625857 40 1 0 1.098726 10.242453 12.407878 41 1 0 1.706078 9.273467 10.203839 42 1 0 5.320619 8.147892 4.822357 43 1 0 5.577771 6.391038 4.955525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127727 0.000000 3 F 5.946751 5.277916 0.000000 4 O 2.826951 4.930804 4.195769 0.000000 5 H 3.701519 5.062425 4.278469 0.977870 0.000000 6 N 7.612436 7.025373 3.892473 4.853508 4.164973 7 N 5.593716 5.956650 3.872309 2.772433 1.975774 8 N 5.646685 6.176798 2.860996 2.970853 2.555721 9 N 2.567209 5.632628 5.378785 4.193324 5.144857 10 N 9.353032 11.736429 12.349059 11.737737 12.701868 11 C 6.848338 6.486399 4.319523 4.050765 3.208751 12 C 6.916531 6.811735 2.894315 4.279428 3.813644 13 C 4.690400 6.139164 2.742344 2.421647 2.517808 14 C 3.350123 4.911686 2.962239 1.379509 1.911842 15 C 3.673818 3.696013 2.421591 2.480162 2.913799 16 C 3.531595 2.338343 3.595971 2.805354 3.121781 17 C 4.633714 1.341468 3.983927 4.130418 4.336908 18 C 5.564174 2.407622 3.567300 5.047236 5.295680 19 C 5.765944 3.570310 2.346308 4.839493 5.068125 20 C 5.092865 4.064489 1.349460 3.786875 4.024384 21 C 2.868217 4.863381 3.271602 2.399874 3.204781 22 C 1.743890 5.000930 4.693650 2.898293 3.850291 23 C 1.714249 5.958381 7.075615 4.493994 5.399392 24 C 2.543400 6.137331 6.690963 4.927750 5.885852 25 C 3.989075 7.165230 7.755184 6.383644 7.345344 26 C 4.701299 8.066489 9.090876 7.343216 8.291764 27 C 6.077445 9.150297 10.143333 8.678781 9.634140 28 C 6.764029 9.427200 10.037203 9.153084 10.116859 29 C 6.301594 8.680912 8.853734 8.414173 9.368547 30 C 4.985172 7.530567 7.632099 7.028990 7.982044 31 C 8.197661 10.690169 11.302649 10.584174 11.548224 32 H 7.360597 6.738910 5.277345 4.630839 3.696222 33 H 7.418212 7.315250 2.683789 4.964839 4.653911 34 H 2.935264 2.588897 4.472117 2.436994 2.757760 35 H 6.172654 2.683456 4.499253 6.012164 6.312253 36 H 3.746002 5.608604 3.088721 3.329372 4.065776 37 H 2.445008 6.540997 8.104675 5.261943 6.109410 38 H 4.422678 8.095095 9.418335 7.191475 8.107958 39 H 6.775699 9.926714 11.157580 9.470292 10.413183 40 H 7.129310 9.147594 9.004844 9.037581 9.974792 41 H 4.921628 7.091315 6.709204 6.585708 7.511226 42 H 5.273672 6.513239 2.260502 3.356487 3.553165 43 H 4.718776 6.960608 3.799109 2.587998 2.718387 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185110 1.350399 0.000000 9 N 8.185672 6.616298 6.142428 0.000000 10 N 15.685877 14.231376 13.667856 7.617398 0.000000 11 C 1.355123 1.320902 2.088193 7.815466 15.418340 12 C 1.321892 2.198683 1.341213 7.192162 14.597712 13 C 3.609470 2.432032 1.454807 4.897720 12.343632 14 C 4.488909 2.867246 2.438383 3.775591 11.377455 15 C 4.921572 3.701280 3.267419 3.605164 10.986678 16 C 5.563050 4.194141 4.197859 4.016578 11.125747 17 C 6.139113 5.130259 5.122032 4.812789 11.363887 18 C 6.385055 5.787894 5.479374 5.079473 11.227668 19 C 5.595525 5.255866 4.679182 5.041553 11.458357 20 C 4.696859 4.174766 3.468020 4.537522 11.504398 21 C 5.778895 4.326571 3.755878 2.409761 9.955314 22 C 7.087537 5.391347 5.042577 1.300380 8.874950 23 C 9.195378 7.252104 7.177659 2.308090 7.765887 24 C 9.304058 7.562996 7.249687 1.377765 6.863409 25 C 10.631628 8.975398 8.576753 2.459712 5.388421 26 C 11.809076 10.034270 9.739834 3.741099 4.831539 27 C 13.044123 11.336638 10.975715 4.879776 3.508986 28 C 13.217568 11.683857 11.179952 5.072735 2.596034 29 C 12.187117 10.799092 10.192451 4.226452 3.509419 30 C 10.858834 9.424745 8.851494 2.840674 4.832944 31 C 14.579428 13.092716 12.552736 6.477331 1.157955 32 H 2.151435 2.100858 3.128808 8.570169 16.176506 33 H 2.152643 3.226261 2.128959 7.333689 14.511699 34 H 5.897459 4.206671 4.476592 4.108609 11.208640 35 H 7.426461 6.872119 6.559042 5.483570 10.937980 36 H 6.020963 4.872718 4.030285 2.567632 9.719599 37 H 10.055020 8.029664 8.070072 3.351341 7.729903 38 H 11.848333 9.945078 9.785273 4.095462 5.635191 39 H 13.955507 12.176041 11.879452 5.845203 3.488177 40 H 12.508094 11.277458 10.571490 4.860940 3.488947 41 H 10.081176 8.798123 8.125345 2.467273 5.651334 42 H 3.931639 3.305216 2.069803 4.943020 12.128253 43 H 4.146378 2.794761 2.086192 5.117650 12.440514 11 12 13 14 15 11 C 0.000000 12 C 2.092527 0.000000 13 C 3.481421 2.537422 0.000000 14 C 4.060452 3.622697 1.516429 0.000000 15 C 4.639269 4.125088 2.681187 1.558805 0.000000 16 C 5.038988 5.060524 3.891837 2.586706 1.482574 17 C 5.741378 5.746982 4.982813 3.820465 2.455215 18 C 6.290897 5.866020 5.295758 4.364513 2.818144 19 C 5.727765 4.916686 4.479065 3.863311 2.420256 20 C 4.797081 3.856641 3.152018 2.664824 1.472788 21 C 5.476507 4.791970 2.596585 1.470571 1.576464 22 C 6.613767 6.176960 3.880222 2.616563 2.672474 23 C 8.508146 8.406596 6.081600 4.784534 4.869983 24 C 8.800335 8.379068 6.033533 4.829450 4.726884 25 C 10.200153 9.649153 7.311514 6.184518 5.969686 26 C 11.284553 10.870192 8.488377 7.328534 7.190955 27 C 12.577412 12.062715 9.693500 8.580368 8.369663 28 C 12.886597 12.166595 9.871983 8.846174 8.512884 29 C 11.959501 11.098414 8.889406 7.934577 7.520157 30 C 10.593868 9.793786 7.561200 6.563598 6.185503 31 C 14.286222 13.505752 11.234241 10.244390 9.875513 32 H 1.080316 3.136747 4.463694 4.876356 5.403772 33 H 3.152130 1.080358 2.872848 4.070196 4.442735 34 H 5.143213 5.497745 4.171154 2.767068 2.224951 35 H 7.356035 6.914320 6.324052 5.354058 3.797963 36 H 5.945114 4.883250 2.758641 2.182547 2.210402 37 H 9.280763 9.329841 7.024390 5.723949 5.842285 38 H 11.211200 10.983281 8.584656 7.380132 7.362755 39 H 13.430377 13.002569 10.608048 9.474528 9.310114 40 H 12.390212 11.380124 9.277444 8.418833 7.922005 41 H 9.917750 8.982806 6.851121 5.939666 5.477036 42 H 4.144633 2.665269 1.087132 2.177027 2.907932 43 H 3.900487 3.167317 1.093394 2.117580 3.550813 16 17 18 19 20 16 C 0.000000 17 C 1.346410 0.000000 18 C 2.416431 1.454036 0.000000 19 C 2.755095 2.366466 1.344931 0.000000 20 C 2.442979 2.734842 2.359944 1.331680 0.000000 21 C 2.636041 3.732397 4.057750 3.631421 2.650262 22 C 3.090498 4.136672 4.654461 4.585146 3.876459 23 C 4.717047 5.572550 6.313712 6.617455 6.136092 24 C 4.827769 5.570930 6.003859 6.184161 5.774983 25 C 6.086308 6.655427 6.900174 7.104636 6.843414 26 C 7.163548 7.721050 8.079838 8.393488 8.150674 27 C 8.370970 8.825283 9.051246 9.365604 9.214431 28 C 8.645465 9.000797 9.000866 9.225164 9.159408 29 C 7.788127 8.116834 7.968939 8.079189 8.027438 30 C 6.474761 6.902539 6.850422 6.935265 6.785985 31 C 10.012187 10.295999 10.212912 10.441559 10.443779 32 H 5.560816 6.184504 6.860518 6.452676 5.633374 33 H 5.551449 6.156513 6.032046 4.913589 3.899784 34 H 1.082968 2.109892 3.401145 3.837759 3.432825 35 H 3.303178 2.191973 1.088464 2.162020 3.331222 36 H 3.478260 4.388052 4.375207 3.699759 2.727647 37 H 5.536830 6.334710 7.165588 7.576350 7.139898 38 H 7.217584 7.849700 8.391718 8.769018 8.462595 39 H 9.236057 9.691853 9.990038 10.362095 10.211206 40 H 8.282761 8.523094 8.193873 8.221762 8.246335 41 H 5.921101 6.323279 6.119918 6.069131 5.921451 42 H 4.313621 5.252724 5.269822 4.252779 2.952390 43 H 4.671937 5.866915 6.283157 5.520599 4.194936 21 22 23 24 25 21 C 0.000000 22 C 1.477720 0.000000 23 C 3.889422 2.423997 0.000000 24 C 3.613485 2.216766 1.368124 0.000000 25 C 4.865405 3.587558 2.539571 1.475122 0.000000 26 C 6.098377 4.721873 3.021880 2.507045 1.401260 27 C 7.283697 5.974132 4.405173 3.778331 2.422016 28 C 7.450545 6.306092 5.207089 4.267395 2.792388 29 C 6.489655 5.518550 4.953776 3.764831 2.422051 30 C 5.128002 4.132377 3.772676 2.485681 1.400643 31 C 8.831570 7.726880 6.620953 5.705461 4.230467 32 H 6.302796 7.329267 9.053421 9.467297 10.897069 33 H 5.005259 6.456741 8.791127 8.600975 9.775078 34 H 2.961790 3.061129 4.264158 4.677024 6.023316 35 H 4.870051 5.272840 6.685985 6.288984 7.000019 36 H 1.085488 2.131823 4.486815 3.912379 4.945894 37 H 4.931667 3.482980 1.080116 2.212445 2.944639 38 H 6.293330 4.840382 2.721965 2.734445 2.162362 39 H 8.228347 6.868714 5.067260 4.654229 3.406310 40 H 6.952230 6.156750 5.896928 4.634946 3.406509 41 H 4.472247 3.734581 4.039695 2.676539 2.147035 42 H 2.751266 4.143484 6.477802 6.199799 7.345080 43 H 3.084933 4.113450 6.090528 6.133184 7.409134 26 27 28 29 30 26 C 0.000000 27 C 1.385708 0.000000 28 C 2.407581 1.400106 0.000000 29 C 2.790301 2.427823 1.398983 0.000000 30 C 2.415888 2.790787 2.407878 1.386863 0.000000 31 C 3.721758 2.455574 1.438079 2.455679 3.722885 32 H 11.919962 13.240374 13.622160 12.748376 11.372528 33 H 11.053316 12.176317 12.161601 11.020809 9.771747 34 H 6.954193 8.232742 8.679738 7.966053 6.636252 35 H 8.127967 8.983102 8.851995 7.838499 6.846770 36 H 6.264452 7.329455 7.313358 6.228821 4.938221 37 H 2.911604 4.245477 5.281799 5.310840 4.312845 38 H 1.084551 2.133358 3.385865 3.874760 3.403814 39 H 2.149161 1.084063 2.156515 3.408468 3.874822 40 H 3.874496 3.408612 2.155341 1.084220 2.150389 41 H 3.394229 3.874156 3.393849 2.147678 1.083433 42 H 8.603545 9.719147 9.744714 8.661506 7.393680 43 H 8.498748 9.715180 9.969559 9.067288 7.753115 31 32 33 34 35 31 C 0.000000 32 H 15.035391 0.000000 33 H 13.452296 4.168186 0.000000 34 H 10.076418 5.534786 6.125378 0.000000 35 H 9.978031 7.894366 7.023162 4.185942 0.000000 36 H 8.632741 6.868977 4.861224 3.972728 5.116421 37 H 6.624014 9.747340 9.768779 4.956008 7.479541 38 H 4.586834 11.773378 11.263554 6.847650 8.503721 39 H 2.673776 14.054016 13.154504 9.017027 9.904986 40 H 2.673989 13.223561 11.205545 8.581335 7.997831 41 H 4.600494 10.744057 8.890812 6.234514 6.154822 42 H 11.053277 5.193903 2.567753 4.798167 6.239821 43 H 11.331452 4.807946 3.516940 4.757831 7.295605 36 37 38 39 40 36 H 0.000000 37 H 5.560003 0.000000 38 H 6.613112 2.250170 0.000000 39 H 8.328172 4.697705 2.460409 0.000000 40 H 6.551949 6.332836 4.958925 4.301298 0.000000 41 H 4.136687 4.786488 4.295930 4.958206 2.483063 42 H 2.486568 7.484841 8.830592 10.685434 8.930381 43 H 3.237799 6.969375 8.524784 10.581671 9.509617 41 42 43 41 H 0.000000 42 H 6.579679 0.000000 43 H 7.130442 1.780561 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): 0.3272611 0.0637495 0.0618378 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 2865.9220335646 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000475 -0.000128 0.000071 Rot= 1.000000 0.000001 0.000003 -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= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 59. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2852 1710. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 59. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2402 1989. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195372 A.U. after 7 cycles NFock= 7 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 0.000008265 0.000025594 -0.000000807 2 9 0.000000221 0.000006845 -0.000001674 3 9 0.000012445 0.000008947 -0.000008447 4 8 -0.000013837 0.000043546 0.000032317 5 1 0.000013056 -0.000012530 -0.000042973 6 7 -0.000019594 -0.000027979 0.000056413 7 7 -0.000006069 -0.000005099 -0.000002840 8 7 0.000020770 -0.000000567 0.000025754 9 7 -0.000000571 -0.000010995 -0.000002451 10 7 0.000002681 -0.000014644 -0.000010761 11 6 -0.000000338 0.000005807 -0.000042600 12 6 0.000004951 0.000036131 -0.000015229 13 6 -0.000006532 0.000008815 -0.000007164 14 6 0.000010113 -0.000043198 0.000000485 15 6 -0.000020308 0.000031753 -0.000005595 16 6 0.000014979 -0.000023693 -0.000000469 17 6 0.000000711 0.000023797 0.000010549 18 6 0.000002133 -0.000028333 -0.000003135 19 6 -0.000001542 0.000018100 0.000015675 20 6 -0.000013739 -0.000018507 0.000001237 21 6 -0.000003102 0.000003359 -0.000004174 22 6 0.000007320 -0.000012200 -0.000005967 23 6 -0.000008558 -0.000003525 0.000013633 24 6 0.000001421 0.000001177 -0.000005426 25 6 0.000000157 -0.000011320 0.000001984 26 6 -0.000003915 0.000010323 0.000014289 27 6 0.000009561 -0.000011807 -0.000027147 28 6 -0.000003036 0.000004702 0.000013856 29 6 -0.000000899 -0.000023553 -0.000009548 30 6 0.000002384 0.000010495 0.000006430 31 6 0.000000132 0.000013275 0.000012057 32 1 -0.000001540 -0.000001340 -0.000003821 33 1 0.000003006 0.000005402 -0.000004455 34 1 -0.000004525 0.000001502 0.000001860 35 1 -0.000004769 0.000006249 -0.000007451 36 1 -0.000001952 0.000004198 0.000003389 37 1 -0.000001588 -0.000005025 0.000001095 38 1 -0.000001304 -0.000007306 -0.000005340 39 1 -0.000001767 -0.000003044 0.000004711 40 1 0.000000471 0.000002585 0.000004170 41 1 0.000000515 -0.000003022 -0.000001289 42 1 0.000003549 -0.000000431 -0.000000899 43 1 0.000000645 -0.000004485 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056413 RMS 0.000014355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045504 RMS 0.000007578 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= -1.10D-07 DEPred=-9.12D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 4.92D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00188 0.00412 0.01041 0.01080 0.01133 Eigenvalues --- 0.01441 0.01470 0.01523 0.01707 0.01787 Eigenvalues --- 0.01794 0.01820 0.01874 0.01898 0.02038 Eigenvalues --- 0.02091 0.02105 0.02136 0.02148 0.02152 Eigenvalues --- 0.02182 0.02183 0.02206 0.02213 0.02214 Eigenvalues --- 0.02342 0.02360 0.02391 0.02489 0.02518 Eigenvalues --- 0.02527 0.02549 0.02613 0.02927 0.03412 Eigenvalues --- 0.03637 0.04692 0.05732 0.05857 0.06869 Eigenvalues --- 0.08313 0.08990 0.09192 0.11322 0.12725 Eigenvalues --- 0.12896 0.15708 0.15818 0.15969 0.15982 Eigenvalues --- 0.16000 0.16000 0.16007 0.16035 0.16072 Eigenvalues --- 0.16339 0.17757 0.18002 0.20419 0.21044 Eigenvalues --- 0.22013 0.22327 0.22951 0.23058 0.23450 Eigenvalues --- 0.23943 0.23991 0.24208 0.24605 0.24688 Eigenvalues --- 0.24999 0.25082 0.25926 0.26045 0.26777 Eigenvalues --- 0.29694 0.30024 0.30358 0.31667 0.33192 Eigenvalues --- 0.33367 0.34194 0.34423 0.34495 0.34923 Eigenvalues --- 0.35063 0.35126 0.35243 0.35291 0.35392 Eigenvalues --- 0.35439 0.35503 0.35636 0.35651 0.35753 Eigenvalues --- 0.35939 0.35975 0.37216 0.40097 0.41900 Eigenvalues --- 0.42495 0.43447 0.45338 0.45801 0.46419 Eigenvalues --- 0.46631 0.47682 0.47914 0.48712 0.49807 Eigenvalues --- 0.50396 0.51562 0.51910 0.53902 0.54262 Eigenvalues --- 0.55257 0.56567 0.57977 0.59810 0.61619 Eigenvalues --- 0.64305 0.66888 1.29734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-8.51732771D-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: 1.56802 -0.56802 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00070981 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00002 -0.00004 -0.00004 -0.00007 3.29540 R2 3.23946 0.00001 0.00001 0.00002 0.00002 3.23949 R3 2.53501 -0.00000 0.00006 -0.00001 0.00005 2.53506 R4 2.55011 0.00002 -0.00002 0.00002 0.00000 2.55011 R5 1.84791 0.00005 0.00001 0.00006 0.00007 1.84798 R6 2.60689 -0.00003 -0.00005 -0.00004 -0.00009 2.60680 R7 2.56081 -0.00002 -0.00002 -0.00003 -0.00004 2.56077 R8 2.49801 -0.00001 0.00004 -0.00004 -0.00000 2.49801 R9 2.55189 0.00003 -0.00002 0.00003 0.00001 2.55189 R10 2.49614 0.00001 0.00002 0.00000 0.00002 2.49617 R11 2.53452 0.00001 -0.00002 0.00003 0.00001 2.53453 R12 2.74919 -0.00002 -0.00000 -0.00002 -0.00003 2.74916 R13 2.45736 -0.00000 0.00000 0.00000 0.00000 2.45737 R14 2.60360 0.00000 -0.00004 0.00001 -0.00003 2.60357 R15 2.18822 -0.00002 -0.00001 -0.00001 -0.00001 2.18820 R16 2.04150 0.00000 0.00001 0.00000 0.00001 2.04151 R17 2.04158 0.00000 0.00000 0.00001 0.00001 2.04159 R18 2.86564 -0.00000 -0.00005 0.00001 -0.00003 2.86560 R19 2.05438 -0.00000 -0.00001 -0.00000 -0.00001 2.05437 R20 2.06622 0.00000 0.00002 0.00001 0.00003 2.06624 R21 2.94571 0.00001 0.00025 0.00002 0.00027 2.94598 R22 2.77898 0.00000 -0.00002 0.00000 -0.00001 2.77896 R23 2.80166 -0.00000 -0.00006 0.00001 -0.00005 2.80161 R24 2.78317 -0.00000 -0.00002 0.00000 -0.00001 2.78315 R25 2.97909 0.00001 -0.00006 0.00001 -0.00005 2.97903 R26 2.54435 0.00001 0.00001 0.00001 0.00002 2.54436 R27 2.04651 0.00000 -0.00000 0.00000 -0.00000 2.04651 R28 2.74773 -0.00002 -0.00010 -0.00001 -0.00010 2.74763 R29 2.54155 -0.00000 0.00005 -0.00002 0.00003 2.54158 R30 2.05690 0.00000 0.00000 0.00000 0.00001 2.05691 R31 2.51651 0.00000 0.00004 -0.00001 0.00003 2.51654 R32 2.79249 0.00000 -0.00000 0.00001 0.00000 2.79249 R33 2.05128 0.00000 0.00001 0.00000 0.00002 2.05129 R34 2.58538 -0.00000 0.00000 -0.00001 -0.00000 2.58538 R35 2.04112 0.00000 0.00000 0.00001 0.00001 2.04113 R36 2.78758 -0.00000 0.00001 -0.00001 0.00000 2.78758 R37 2.64800 -0.00000 -0.00001 -0.00000 -0.00001 2.64799 R38 2.64683 0.00000 -0.00003 0.00000 -0.00003 2.64680 R39 2.61861 -0.00001 0.00001 -0.00002 -0.00001 2.61860 R40 2.04950 0.00001 0.00001 0.00001 0.00002 2.04952 R41 2.64582 0.00001 -0.00002 0.00001 -0.00001 2.64581 R42 2.04858 0.00000 0.00000 0.00001 0.00001 2.04859 R43 2.64369 -0.00000 -0.00002 -0.00000 -0.00002 2.64368 R44 2.71758 0.00000 0.00003 -0.00000 0.00003 2.71761 R45 2.62079 -0.00001 0.00003 -0.00001 0.00002 2.62081 R46 2.04888 0.00001 -0.00000 0.00001 0.00001 2.04889 R47 2.04739 0.00000 0.00001 0.00000 0.00001 2.04740 A1 1.55339 0.00001 -0.00003 0.00005 0.00002 1.55341 A2 1.87024 0.00000 0.00007 -0.00003 0.00004 1.87028 A3 1.79454 0.00004 -0.00001 0.00007 0.00006 1.79459 A4 1.79472 0.00001 0.00001 -0.00002 -0.00001 1.79471 A5 1.91190 -0.00000 -0.00001 0.00003 0.00003 1.91193 A6 2.09739 -0.00001 0.00002 -0.00005 -0.00003 2.09735 A7 2.27388 0.00001 -0.00002 0.00002 0.00000 2.27388 A8 1.94951 0.00001 -0.00001 0.00003 0.00002 1.94953 A9 1.99902 -0.00002 -0.00000 -0.00002 -0.00002 1.99900 A10 2.15926 0.00001 -0.00003 0.00003 0.00000 2.15926 A11 2.12491 0.00001 0.00003 -0.00001 0.00002 2.12493 A12 1.92458 -0.00002 0.00001 -0.00006 -0.00005 1.92452 A13 2.21673 0.00001 -0.00004 0.00001 -0.00003 2.21670 A14 2.14186 0.00002 0.00003 0.00006 0.00009 2.14195 A15 1.92484 -0.00002 -0.00001 -0.00001 -0.00002 1.92482 A16 1.88772 0.00001 0.00001 -0.00000 0.00001 1.88773 A17 1.90390 0.00000 -0.00003 -0.00001 -0.00004 1.90385 A18 1.96227 0.00001 0.00004 0.00001 0.00004 1.96232 A19 1.87367 0.00000 -0.00001 0.00001 0.00001 1.87368 A20 1.91089 -0.00000 -0.00001 0.00001 -0.00000 1.91089 A21 1.97925 -0.00000 -0.00002 0.00001 -0.00000 1.97924 A22 2.00731 -0.00001 -0.00004 -0.00004 -0.00008 2.00723 A23 2.00144 0.00000 0.00000 0.00003 0.00003 2.00147 A24 2.11789 0.00000 0.00004 0.00003 0.00007 2.11796 A25 2.10742 -0.00000 0.00008 -0.00004 0.00004 2.10746 A26 2.03350 -0.00001 -0.00014 -0.00002 -0.00016 2.03334 A27 2.14716 0.00001 -0.00011 0.00004 -0.00008 2.14708 A28 1.94616 0.00000 0.00006 -0.00000 0.00006 1.94622 A29 2.07675 -0.00000 0.00013 -0.00002 0.00011 2.07686 A30 2.10631 -0.00000 0.00005 0.00001 0.00006 2.10637 A31 2.10050 -0.00001 -0.00001 -0.00002 -0.00004 2.10047 A32 2.08507 0.00001 0.00004 0.00002 0.00007 2.08513 A33 2.09752 0.00000 -0.00003 0.00000 -0.00003 2.09749 A34 2.11024 0.00000 -0.00008 0.00003 -0.00006 2.11018 A35 2.07448 -0.00001 0.00001 -0.00003 -0.00002 2.07446 A36 2.08099 0.00001 0.00005 0.00003 0.00008 2.08107 A37 2.01396 0.00001 0.00007 -0.00000 0.00007 2.01403 A38 2.06656 -0.00000 0.00002 0.00000 0.00003 2.06659 A39 2.18225 -0.00000 -0.00010 0.00003 -0.00007 2.18218 A40 2.15886 -0.00001 -0.00011 0.00003 -0.00008 2.15878 A41 2.06172 0.00001 -0.00004 0.00003 -0.00001 2.06171 A42 2.13133 -0.00001 -0.00004 -0.00002 -0.00006 2.13127 A43 2.08087 0.00000 0.00011 -0.00002 0.00008 2.08095 A44 2.18371 -0.00001 0.00000 -0.00001 -0.00001 2.18370 A45 2.03265 0.00001 -0.00005 0.00001 -0.00004 2.03262 A46 2.13038 -0.00000 0.00004 0.00005 0.00009 2.13046 A47 1.93602 0.00000 -0.00009 0.00002 -0.00007 1.93595 A48 1.94837 -0.00000 0.00001 -0.00004 -0.00002 1.94835 A49 1.99298 -0.00001 0.00003 -0.00004 -0.00001 1.99298 A50 2.19252 0.00001 0.00000 0.00002 0.00002 2.19255 A51 2.09762 0.00000 -0.00003 0.00002 -0.00002 2.09760 A52 1.93218 -0.00001 0.00002 -0.00004 -0.00002 1.93216 A53 2.10101 0.00001 -0.00006 0.00003 -0.00004 2.10097 A54 2.24998 0.00001 0.00004 0.00002 0.00006 2.25004 A55 1.99663 0.00000 -0.00001 0.00001 -0.00001 1.99663 A56 2.07844 0.00000 -0.00001 0.00001 -0.00000 2.07844 A57 2.20809 -0.00000 0.00002 -0.00001 0.00001 2.20810 A58 2.11653 0.00000 0.00001 0.00000 0.00002 2.11655 A59 2.08734 -0.00000 -0.00000 -0.00000 -0.00000 2.08734 A60 2.07932 0.00000 -0.00001 -0.00000 -0.00001 2.07930 A61 2.10654 0.00000 0.00001 0.00000 0.00001 2.10655 A62 2.10060 -0.00000 0.00000 -0.00002 -0.00002 2.10058 A63 2.07601 0.00000 -0.00001 0.00001 0.00001 2.07602 A64 2.08722 0.00000 0.00001 0.00001 0.00002 2.08723 A65 2.10261 0.00000 -0.00000 0.00001 0.00001 2.10262 A66 2.09335 -0.00001 -0.00000 -0.00002 -0.00003 2.09333 A67 2.09975 -0.00001 -0.00001 -0.00003 -0.00004 2.09971 A68 2.09096 0.00001 0.00001 0.00001 0.00003 2.09099 A69 2.09247 0.00000 -0.00000 0.00001 0.00001 2.09248 A70 2.08761 0.00001 0.00001 0.00002 0.00003 2.08763 A71 2.09288 -0.00001 0.00000 -0.00002 -0.00002 2.09285 A72 2.10270 -0.00000 -0.00001 -0.00000 -0.00001 2.10270 A73 2.10592 -0.00000 0.00001 -0.00001 -0.00001 2.10591 A74 2.07797 -0.00000 0.00001 -0.00001 -0.00001 2.07797 A75 2.09929 0.00000 -0.00001 0.00002 0.00001 2.09931 A76 3.14167 -0.00001 0.00003 -0.00008 -0.00004 3.14163 A77 3.14157 0.00000 -0.00002 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D19 -0.00183 0.00000 0.00024 0.00017 0.00041 -0.00142 D20 -0.83195 0.00000 -0.00022 -0.00019 -0.00042 -0.83237 D21 -2.98431 -0.00000 -0.00027 -0.00019 -0.00047 -2.98478 D22 1.22176 -0.00000 -0.00025 -0.00019 -0.00044 1.22132 D23 2.30234 -0.00000 -0.00052 -0.00042 -0.00094 2.30140 D24 0.14999 -0.00000 -0.00057 -0.00042 -0.00099 0.14900 D25 -1.92713 -0.00001 -0.00055 -0.00042 -0.00097 -1.92809 D26 -0.00513 -0.00000 0.00000 0.00003 0.00003 -0.00510 D27 -3.13496 -0.00000 -0.00005 0.00001 -0.00004 -3.13500 D28 -0.00310 -0.00000 0.00002 -0.00003 -0.00001 -0.00312 D29 -3.13755 -0.00000 0.00000 -0.00005 -0.00005 -3.13760 D30 1.20457 -0.00001 0.00003 -0.00015 -0.00012 1.20445 D31 -1.29858 -0.00000 0.00007 -0.00014 -0.00006 -1.29864 D32 -2.60235 -0.00000 0.00012 -0.00013 -0.00002 -2.60236 D33 -2.97029 -0.00001 0.00006 -0.00015 -0.00009 -2.97038 D34 0.80974 -0.00000 0.00011 -0.00014 -0.00004 0.80971 D35 -0.49403 -0.00000 0.00015 -0.00014 0.00001 -0.49401 D36 -0.86770 -0.00000 0.00007 -0.00013 -0.00006 -0.86776 D37 2.91234 0.00000 0.00012 -0.00012 -0.00001 2.91233 D38 1.60857 0.00000 0.00016 -0.00012 0.00004 1.60861 D39 -0.04114 0.00000 -0.00023 0.00007 -0.00017 -0.04131 D40 -2.56098 0.00000 0.00010 0.00004 0.00013 -2.56084 D41 2.45255 0.00000 -0.00027 0.00007 -0.00020 2.45236 D42 -0.06728 -0.00000 0.00006 0.00004 0.00010 -0.06718 D43 0.07371 0.00001 0.00019 0.00012 0.00031 0.07402 D44 2.66721 0.00000 0.00012 0.00004 0.00015 2.66736 D45 -2.39473 0.00001 0.00010 0.00011 0.00022 -2.39451 D46 0.19878 0.00000 0.00003 0.00003 0.00006 0.19884 D47 -2.87641 -0.00000 0.00066 -0.00010 0.00057 -2.87584 D48 0.27992 -0.00000 0.00060 -0.00008 0.00052 0.28043 D49 -0.28743 0.00000 0.00032 -0.00006 0.00026 -0.28717 D50 2.86889 0.00000 0.00025 -0.00004 0.00021 2.86911 D51 2.29061 0.00000 0.00072 -0.00008 0.00064 2.29125 D52 -0.83625 0.00000 0.00066 -0.00006 0.00060 -0.83566 D53 0.07390 -0.00000 -0.00089 0.00021 -0.00068 0.07323 D54 3.07278 -0.00000 -0.00070 0.00011 -0.00059 3.07219 D55 -2.47303 0.00000 -0.00051 0.00019 -0.00032 -2.47336 D56 0.52585 0.00000 -0.00032 0.00009 -0.00024 0.52561 D57 1.24296 -0.00000 -0.00096 0.00022 -0.00073 1.24222 D58 -2.04135 -0.00000 -0.00076 0.00012 -0.00065 -2.04200 D59 -0.20263 -0.00000 -0.00031 0.00002 -0.00029 -0.20292 D60 -2.55619 -0.00000 -0.00026 -0.00000 -0.00026 -2.55646 D61 2.32281 -0.00000 0.00014 -0.00001 0.00013 2.32294 D62 -0.03075 0.00000 0.00019 -0.00003 0.00016 -0.03060 D63 3.13497 -0.00000 -0.00001 -0.00009 -0.00010 3.13488 D64 -0.20868 0.00000 -0.00012 0.00007 -0.00005 -0.20873 D65 -0.02146 -0.00000 0.00006 -0.00010 -0.00005 -0.02150 D66 2.91808 -0.00000 -0.00005 0.00005 -0.00000 2.91807 D67 -2.83028 0.00000 -0.00020 0.00005 -0.00015 -2.83043 D68 0.51603 -0.00000 -0.00018 -0.00007 -0.00025 0.51578 D69 0.50921 -0.00000 -0.00008 -0.00011 -0.00018 0.50902 D70 -2.42767 -0.00001 -0.00007 -0.00022 -0.00029 -2.42796 D71 -0.27368 0.00001 0.00007 0.00015 0.00022 -0.27346 D72 2.64775 0.00001 0.00008 0.00027 0.00035 2.64810 D73 2.73952 -0.00000 0.00035 -0.00024 0.00010 2.73963 D74 -0.25343 -0.00000 0.00014 -0.00014 0.00000 -0.25342 D75 -0.12301 -0.00000 -0.00007 -0.00039 -0.00046 -0.12347 D76 3.00538 -0.00000 -0.00001 -0.00037 -0.00038 3.00500 D77 1.19557 -0.00000 0.00011 -0.00036 -0.00025 1.19532 D78 -1.95922 -0.00000 0.00017 -0.00035 -0.00018 -1.95940 D79 -2.73891 -0.00000 0.00002 -0.00032 -0.00030 -2.73921 D80 0.38948 -0.00000 0.00008 -0.00030 -0.00022 0.38926 D81 0.00985 0.00000 -0.00003 0.00002 -0.00001 0.00984 D82 -3.13951 0.00000 -0.00002 0.00004 0.00002 -3.13949 D83 -3.12690 -0.00000 -0.00004 -0.00003 -0.00007 -3.12697 D84 0.00692 -0.00000 -0.00002 -0.00001 -0.00003 0.00689 D85 -3.01781 -0.00000 -0.00024 -0.00018 -0.00042 -3.01823 D86 0.12466 -0.00000 -0.00025 -0.00015 -0.00040 0.12426 D87 0.13188 -0.00000 -0.00026 -0.00020 -0.00046 0.13142 D88 -3.00884 -0.00000 -0.00027 -0.00017 -0.00044 -3.00928 D89 -3.13355 -0.00000 -0.00003 0.00001 -0.00002 -3.13357 D90 0.01692 -0.00000 -0.00003 -0.00001 -0.00005 0.01687 D91 0.00718 -0.00000 -0.00002 -0.00002 -0.00004 0.00714 D92 -3.12554 -0.00000 -0.00002 -0.00004 -0.00007 -3.12561 D93 3.13508 -0.00000 0.00002 -0.00001 0.00001 3.13509 D94 -0.00513 -0.00000 0.00002 -0.00001 0.00001 -0.00512 D95 -0.00566 0.00000 0.00001 0.00002 0.00003 -0.00563 D96 3.13732 0.00000 0.00001 0.00002 0.00003 3.13735 D97 -0.00371 0.00000 0.00001 0.00002 0.00002 -0.00368 D98 -3.14095 0.00000 0.00000 -0.00000 0.00000 -3.14095 D99 3.12913 0.00000 0.00001 0.00003 0.00005 3.12918 D100 -0.00811 0.00000 0.00001 0.00002 0.00003 -0.00808 D101 -0.00135 -0.00000 0.00001 -0.00000 0.00000 -0.00135 D102 -3.14053 -0.00000 -0.00000 -0.00001 -0.00001 -3.14054 D103 3.13592 0.00000 0.00001 0.00002 0.00002 3.13594 D104 -0.00326 0.00000 0.00000 0.00001 0.00001 -0.00325 D105 0.00284 -0.00000 -0.00001 -0.00000 -0.00001 0.00283 D106 -3.14007 -0.00000 -0.00000 -0.00001 -0.00002 -3.14009 D107 -3.14117 0.00000 -0.00000 0.00001 0.00000 -3.14116 D108 -0.00090 -0.00000 0.00000 -0.00000 0.00000 -0.00090 D109 0.00071 -0.00000 0.00000 -0.00001 -0.00001 0.00071 D110 3.14090 -0.00000 0.00000 -0.00001 -0.00000 3.14090 D111 -3.13955 0.00000 -0.00001 0.00000 -0.00000 -3.13955 D112 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.004787 0.000006 NO RMS Displacement 0.000710 0.000004 NO Predicted change in Energy=-4.258750D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.617520 5.312469 7.284291 2 9 0 -1.113770 7.943810 3.832951 3 9 0 3.891561 9.617925 3.870588 4 8 0 3.105519 5.627433 4.901245 5 1 0 3.254012 5.388076 3.964781 6 7 0 5.273843 7.439633 0.955726 7 7 0 4.361716 6.039900 2.464496 8 7 0 4.956238 7.080099 3.087485 9 7 0 2.048708 7.543855 8.478173 10 7 0 -0.373380 9.401169 15.457348 11 6 0 4.575413 6.301766 1.187557 12 6 0 5.491403 7.903728 2.174199 13 6 0 4.935339 7.171717 4.539240 14 6 0 3.532333 6.929424 5.061134 15 6 0 2.417413 8.010157 4.922260 16 6 0 1.059446 7.520171 4.584929 17 6 0 0.116254 8.376245 4.148616 18 6 0 0.350449 9.807050 4.258225 19 6 0 1.639620 10.186392 4.203237 20 6 0 2.663282 9.349294 4.360704 21 6 0 3.065640 7.581504 6.293833 22 6 0 2.282430 6.922811 7.359839 23 6 0 0.984544 5.532070 8.862204 24 6 0 1.313199 6.768289 9.347496 25 6 0 0.950525 7.317924 10.667480 26 6 0 0.332764 6.522527 11.641764 27 6 0 -0.011413 7.053620 12.874509 28 6 0 0.265582 8.398173 13.149716 29 6 0 0.887365 9.201960 12.188239 30 6 0 1.225817 8.660327 10.957183 31 6 0 -0.088442 8.953787 14.428026 32 1 0 4.214531 5.649772 0.405405 33 1 0 6.013603 8.811142 2.440825 34 1 0 0.827110 6.469278 4.705187 35 1 0 -0.475895 10.444889 4.566576 36 1 0 3.693856 8.373212 6.689874 37 1 0 0.410138 4.748544 9.334227 38 1 0 0.123947 5.476812 11.443913 39 1 0 -0.488678 6.434780 13.625814 40 1 0 1.100156 10.242001 12.408637 41 1 0 1.707097 9.273139 10.204410 42 1 0 5.320554 8.147991 4.822689 43 1 0 5.577652 6.391132 4.955968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127929 0.000000 3 F 5.946561 5.278013 0.000000 4 O 2.827057 4.930442 4.195729 0.000000 5 H 3.701752 5.062280 4.278664 0.977909 0.000000 6 N 7.612113 7.023833 3.892568 4.853125 4.164496 7 N 5.593764 5.956383 3.873035 2.772346 1.975535 8 N 5.646657 6.176303 2.861355 2.970711 2.555419 9 N 2.567170 5.633767 5.378449 4.193321 5.144983 10 N 9.353075 11.738768 12.348672 11.737765 12.702046 11 C 6.848212 6.485463 4.320095 4.050530 3.208412 12 C 6.916259 6.810388 2.894081 4.279106 3.813216 13 C 4.690419 6.138949 2.742354 2.421590 2.517586 14 C 3.350146 4.911587 2.962176 1.379462 1.911859 15 C 3.673764 3.695978 2.421579 2.480182 2.914098 16 C 3.531565 2.338336 3.596071 2.805161 3.121944 17 C 4.633895 1.341493 3.983969 4.130148 4.336874 18 C 5.564513 2.407584 3.567283 5.047087 5.295670 19 C 5.766152 3.570356 2.346284 4.839440 5.068231 20 C 5.092832 4.064484 1.349461 3.786820 4.024545 21 C 2.868202 4.863607 3.271280 2.399851 3.204855 22 C 1.743851 5.001555 4.693380 2.898303 3.850428 23 C 1.714262 5.959262 7.075394 4.494088 5.399627 24 C 2.543392 6.138587 6.690658 4.927790 5.886031 25 C 3.989073 7.166857 7.754834 6.383669 7.345512 26 C 4.701320 8.067842 9.090528 7.343293 8.291967 27 C 6.077464 9.151908 10.142952 8.678837 9.634328 28 C 6.764060 9.429272 10.036819 9.153115 10.117036 29 C 6.301585 8.683221 8.853335 8.414139 9.368671 30 C 4.985150 7.532712 7.631711 7.028948 7.982160 31 C 8.197710 10.692379 11.302256 10.584213 11.548410 32 H 7.360524 6.738062 5.278072 4.630657 3.695976 33 H 7.417912 7.313667 2.682943 4.964536 4.653511 34 H 2.935087 2.588833 4.472292 2.436861 2.758089 35 H 6.173337 2.683372 4.499216 6.012188 6.312346 36 H 3.746018 5.608891 3.088166 3.329360 4.065788 37 H 2.444999 6.541871 8.104476 5.262020 6.109629 38 H 4.422694 8.095973 9.418014 7.191590 8.108180 39 H 6.775734 9.928146 11.157210 9.470384 10.413399 40 H 7.129297 9.150167 9.004427 9.037514 9.974888 41 H 4.921588 7.093652 6.708805 6.585614 7.511300 42 H 5.273721 6.513202 2.260359 3.356451 3.552990 43 H 4.718818 6.960396 3.799099 2.587986 2.718065 6 7 8 9 10 6 N 0.000000 7 N 2.251137 0.000000 8 N 2.185072 1.350402 0.000000 9 N 8.185327 6.616359 6.142338 0.000000 10 N 15.685528 14.231425 13.667688 7.617414 0.000000 11 C 1.355099 1.320914 2.088195 7.815377 15.418294 12 C 1.321890 2.198709 1.341216 7.191784 14.597262 13 C 3.609424 2.431998 1.454793 4.897583 12.343339 14 C 4.488602 2.867343 2.438339 3.775557 11.377407 15 C 4.921187 3.701733 3.267574 3.605261 10.986879 16 C 5.562261 4.194332 4.197736 4.017032 11.126573 17 C 6.137795 5.130177 5.121664 4.813763 11.365633 18 C 6.383650 5.787845 5.479069 5.080758 11.229827 19 C 5.594515 5.256085 4.679094 5.042364 11.459657 20 C 4.696351 4.175208 3.468138 4.537716 11.504760 21 C 5.778553 4.326682 3.755853 2.409754 9.955302 22 C 7.087194 5.391414 5.042519 1.300382 8.874978 23 C 9.195069 7.252162 7.177613 2.308074 7.765938 24 C 9.303721 7.563049 7.249600 1.377752 6.863446 25 C 10.631278 8.975440 8.576632 2.459698 5.388456 26 C 11.808758 10.034322 9.739768 3.741106 4.831552 27 C 13.043786 11.336678 10.975614 4.879774 3.508997 28 C 13.217219 11.683907 11.179806 5.072741 2.596043 29 C 12.186728 10.799117 10.192239 4.226419 3.509449 30 C 10.858442 9.424767 8.851288 2.840624 4.832987 31 C 14.579082 13.092772 12.552584 6.477350 1.157948 32 H 2.151418 2.100885 3.128821 8.570177 16.176615 33 H 2.152626 3.226309 2.129013 7.333211 14.511083 34 H 5.896905 4.206959 4.476580 4.108825 11.209198 35 H 7.424911 6.872056 6.558780 5.485454 10.941150 36 H 6.020663 4.872802 4.030255 2.567559 9.719449 37 H 10.054695 8.029681 8.070004 3.351344 7.730034 38 H 11.848045 9.945134 9.785267 4.095483 5.635208 39 H 13.955197 12.176094 11.879391 5.845219 3.488162 40 H 12.507682 11.277472 10.571228 4.860894 3.488974 41 H 10.080753 8.798131 8.125082 2.467187 5.651383 42 H 3.931584 3.305222 2.069795 4.942927 12.127955 43 H 4.146516 2.794512 2.086159 5.117436 12.440019 11 12 13 14 15 11 C 0.000000 12 C 2.092554 0.000000 13 C 3.481399 2.537414 0.000000 14 C 4.060365 3.622378 1.516411 0.000000 15 C 4.639350 4.124631 2.681349 1.558947 0.000000 16 C 5.038717 5.059741 3.891792 2.586681 1.482549 17 C 5.740683 5.745766 4.982675 3.820416 2.455174 18 C 6.290179 5.864744 5.295769 4.364606 2.818175 19 C 5.727437 4.915668 4.479166 3.863443 2.420322 20 C 4.797138 3.856000 3.152135 2.664887 1.472781 21 C 5.476422 4.791612 2.596593 1.470564 1.576437 22 C 6.613662 6.176615 3.880161 2.616552 2.672514 23 C 8.508054 8.406305 6.081549 4.784555 4.870030 24 C 8.800244 8.378712 6.033405 4.829433 4.726970 25 C 10.200066 9.648760 7.311323 6.184480 5.969800 26 C 11.284469 10.869869 8.488284 7.328540 7.191004 27 C 12.577325 12.062351 9.693348 8.580349 8.369733 28 C 12.886536 12.166168 9.871733 8.846132 8.513047 29 C 11.959424 11.097909 8.889047 7.934476 7.520366 30 C 10.593781 9.793287 7.560853 6.563493 6.185703 31 C 14.286174 13.505317 11.233976 10.244351 9.875694 32 H 1.080321 3.136774 4.463684 4.876342 5.403982 33 H 3.152148 1.080361 2.872928 4.069838 4.442035 34 H 5.143108 5.497198 4.171151 2.767068 2.224970 35 H 7.355199 6.913004 6.324227 5.354342 3.798113 36 H 5.945042 4.882921 2.758640 2.182524 2.210333 37 H 9.280638 9.329547 7.024322 5.723956 5.842322 38 H 11.211108 10.983038 8.584678 7.380179 7.362730 39 H 13.430300 13.002257 10.607962 9.474542 9.310158 40 H 12.390137 11.379556 9.276997 8.418697 7.922256 41 H 9.917657 8.982235 6.850669 5.939510 5.477297 42 H 4.144631 2.665212 1.087127 2.177038 2.908116 43 H 3.900435 3.167590 1.093408 2.117581 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346419 0.000000 18 C 2.416450 1.453982 0.000000 19 C 2.755181 2.366487 1.344949 0.000000 20 C 2.443001 2.734805 2.359924 1.331696 0.000000 21 C 2.636081 3.732619 4.058203 3.631744 2.650275 22 C 3.090736 4.137238 4.655254 4.585662 3.876554 23 C 4.717334 5.573255 6.314599 6.617992 6.136193 24 C 4.828226 5.571944 6.005135 6.184932 5.775155 25 C 6.086887 6.656699 6.901767 7.105589 6.843641 26 C 7.163956 7.722073 8.081154 8.394251 8.150813 27 C 8.371472 8.826486 9.052772 9.366490 9.214608 28 C 8.646194 9.002365 9.002818 9.226331 9.159712 29 C 7.788989 8.118618 7.971169 8.080547 8.027820 30 C 6.475589 6.904231 6.852538 6.936562 6.786348 31 C 10.012964 10.297656 10.214966 10.442788 10.444108 32 H 5.560699 6.183944 6.859907 6.452490 5.633580 33 H 5.550446 6.155031 6.030430 4.912142 3.898742 34 H 1.082967 2.109884 3.401132 3.837846 3.432883 35 H 3.303268 2.191943 1.088468 2.161999 3.331238 36 H 3.478301 4.388306 4.375749 3.700117 2.727609 37 H 5.537089 6.335389 7.166439 7.576865 7.139992 38 H 7.217765 7.850359 8.392638 8.769538 8.462635 39 H 9.236469 9.692910 9.991399 10.362876 10.211342 40 H 8.283744 8.525084 8.196369 8.223302 8.246789 41 H 5.922070 6.325175 6.122309 6.070639 5.921908 42 H 4.313667 5.252733 5.270013 4.253007 2.952566 43 H 4.671893 5.866802 6.283232 5.520752 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477722 0.000000 23 C 3.889431 2.423999 0.000000 24 C 3.613479 2.216770 1.368122 0.000000 25 C 4.865386 3.587559 2.539577 1.475123 0.000000 26 C 6.098394 4.721896 3.021882 2.507053 1.401254 27 C 7.283695 5.974146 4.405182 3.778337 2.422015 28 C 7.450530 6.306111 5.207130 4.267422 2.792414 29 C 6.489591 5.518530 4.953791 3.764825 2.422042 30 C 5.127927 4.132345 3.772683 2.485665 1.400627 31 C 8.831562 7.726912 6.621013 5.705504 4.230508 32 H 6.302787 7.329242 9.053404 9.467302 10.897094 33 H 5.004814 6.456325 8.790783 8.600532 9.774575 34 H 2.961732 3.061181 4.264263 4.677257 6.023651 35 H 4.870817 5.274059 6.687383 6.290902 7.002401 36 H 1.085498 2.131816 4.486812 3.912322 4.945791 37 H 4.931668 3.482977 1.080121 2.212479 2.944707 38 H 6.293378 4.840416 2.721929 2.734446 2.162353 39 H 8.228372 6.868745 5.067272 4.654244 3.406316 40 H 6.952137 6.156717 5.896949 4.634938 3.406500 41 H 4.472123 3.734519 4.039702 2.676515 2.147021 42 H 2.751329 4.143476 6.477786 6.199706 7.344913 43 H 3.084975 4.113364 6.090428 6.132971 7.408820 26 27 28 29 30 26 C 0.000000 27 C 1.385705 0.000000 28 C 2.407587 1.400103 0.000000 29 C 2.790264 2.427784 1.398973 0.000000 30 C 2.415860 2.790768 2.407899 1.386873 0.000000 31 C 3.721786 2.455602 1.438095 2.455694 3.722922 32 H 11.919965 13.240391 13.622237 12.748461 11.372593 33 H 11.052916 12.175856 12.161029 11.020124 9.771079 34 H 6.954374 8.233007 8.680208 7.966634 6.636800 35 H 8.130014 8.985444 8.854892 7.841753 6.849842 36 H 6.264438 7.329397 7.313224 6.228582 4.937973 37 H 2.911654 4.245548 5.281916 5.310936 4.312929 38 H 1.084560 2.133366 3.385878 3.874733 3.403790 39 H 2.149168 1.084068 2.156499 3.408430 3.874809 40 H 3.874464 3.408577 2.155323 1.084224 2.150397 41 H 3.394207 3.874141 3.393871 2.147698 1.083437 42 H 8.603485 9.719019 9.744470 8.661140 7.393333 43 H 8.498587 9.714928 9.969142 9.066714 7.752567 31 32 33 34 35 31 C 0.000000 32 H 15.035491 0.000000 33 H 13.451702 4.168195 0.000000 34 H 10.076935 5.534830 6.124653 0.000000 35 H 9.981067 7.893579 7.021505 4.185990 0.000000 36 H 8.632603 6.868972 4.860805 3.972679 5.117329 37 H 6.624155 9.747281 9.768445 4.956088 7.480902 38 H 4.586871 11.773336 11.263276 6.847617 8.505255 39 H 2.673785 14.054025 13.154115 9.017210 9.907115 40 H 2.673985 13.223671 11.204758 8.582024 8.001439 41 H 4.600530 10.744138 8.890033 6.235180 6.158216 42 H 11.053010 5.193918 2.567754 4.798221 6.240204 43 H 11.331006 4.807841 3.517449 4.757799 7.295890 36 37 38 39 40 36 H 0.000000 37 H 5.560002 0.000000 38 H 6.613189 2.250123 0.000000 39 H 8.328168 4.697763 2.460428 0.000000 40 H 6.551634 6.332945 4.958901 4.301261 0.000000 41 H 4.136308 4.786573 4.295908 4.958197 2.483081 42 H 2.486614 7.484812 8.830658 10.685377 8.929907 43 H 3.237864 6.969250 8.524805 10.581517 9.508914 41 42 43 41 H 0.000000 42 H 6.579206 0.000000 43 H 7.129748 1.780567 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): 0.3272315 0.0637465 0.0618373 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 2865.9057654035 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000160 0.000113 -0.000088 Rot= 1.000000 -0.000003 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1301. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2854 1710. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1301. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2017 750. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195378 A.U. after 7 cycles NFock= 7 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 0.000004893 0.000009873 0.000002171 2 9 0.000011635 0.000012262 0.000002683 3 9 0.000017556 0.000003847 -0.000007480 4 8 -0.000011121 0.000012287 0.000010732 5 1 0.000005115 -0.000003805 -0.000015226 6 7 -0.000016922 -0.000006160 0.000034431 7 7 0.000006413 -0.000005185 -0.000011554 8 7 0.000002892 0.000020153 0.000029588 9 7 0.000006928 -0.000001705 -0.000003267 10 7 -0.000005346 -0.000005753 0.000000255 11 6 -0.000002718 -0.000004505 -0.000030664 12 6 0.000014121 0.000013423 -0.000024008 13 6 0.000007768 0.000006286 -0.000008026 14 6 -0.000009437 -0.000012294 0.000014110 15 6 0.000001991 0.000014605 -0.000018975 16 6 0.000014480 -0.000007877 0.000002478 17 6 -0.000021490 -0.000000849 -0.000001193 18 6 0.000001502 -0.000009143 0.000002206 19 6 0.000006744 0.000018390 0.000007323 20 6 -0.000024860 -0.000023196 0.000010593 21 6 0.000003557 0.000002101 -0.000001666 22 6 0.000002614 0.000003370 -0.000005046 23 6 -0.000008846 -0.000010598 0.000002825 24 6 -0.000001287 -0.000003564 -0.000000679 25 6 -0.000001749 -0.000014439 -0.000001929 26 6 -0.000005855 -0.000002352 0.000014216 27 6 0.000002680 -0.000018986 -0.000016624 28 6 -0.000007457 0.000009105 0.000013888 29 6 0.000004686 -0.000009947 -0.000015424 30 6 0.000004187 0.000023655 0.000013372 31 6 0.000014891 -0.000004091 -0.000007358 32 1 -0.000002063 0.000000661 0.000000574 33 1 0.000000554 -0.000000031 0.000001361 34 1 -0.000000758 0.000002519 0.000001323 35 1 -0.000005926 0.000000521 -0.000003484 36 1 -0.000003031 -0.000001671 0.000002630 37 1 -0.000000212 -0.000000327 0.000001717 38 1 -0.000000855 -0.000002078 -0.000001982 39 1 -0.000000655 -0.000003717 0.000000771 40 1 0.000000651 0.000000523 0.000002087 41 1 -0.000001063 -0.000003522 0.000002869 42 1 0.000002295 -0.000000109 0.000001017 43 1 -0.000006501 0.000002322 -0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034431 RMS 0.000010243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025737 RMS 0.000005324 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= -5.44D-08 DEPred=-4.26D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 3.24D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00176 0.00333 0.00990 0.01071 0.01140 Eigenvalues --- 0.01380 0.01447 0.01562 0.01709 0.01787 Eigenvalues --- 0.01793 0.01819 0.01873 0.01975 0.02041 Eigenvalues --- 0.02090 0.02108 0.02146 0.02152 0.02162 Eigenvalues --- 0.02182 0.02183 0.02206 0.02213 0.02214 Eigenvalues --- 0.02335 0.02351 0.02390 0.02495 0.02517 Eigenvalues --- 0.02533 0.02619 0.02749 0.02930 0.03428 Eigenvalues --- 0.03719 0.04718 0.05733 0.05873 0.06866 Eigenvalues --- 0.08292 0.09024 0.09201 0.11204 0.12595 Eigenvalues --- 0.12848 0.15674 0.15807 0.15964 0.15982 Eigenvalues --- 0.16000 0.16000 0.16007 0.16044 0.16184 Eigenvalues --- 0.16373 0.17723 0.18036 0.20381 0.21065 Eigenvalues --- 0.21995 0.22383 0.22870 0.23178 0.23454 Eigenvalues --- 0.23786 0.24104 0.24326 0.24674 0.24694 Eigenvalues --- 0.24999 0.25120 0.25997 0.26274 0.27007 Eigenvalues --- 0.29730 0.30145 0.30425 0.31877 0.32906 Eigenvalues --- 0.33393 0.33706 0.34325 0.34579 0.34912 Eigenvalues --- 0.34987 0.35115 0.35223 0.35306 0.35401 Eigenvalues --- 0.35426 0.35447 0.35611 0.35665 0.35783 Eigenvalues --- 0.35966 0.35974 0.36590 0.40296 0.41916 Eigenvalues --- 0.42475 0.42885 0.43819 0.45739 0.46437 Eigenvalues --- 0.46835 0.47750 0.48079 0.48653 0.49954 Eigenvalues --- 0.50666 0.51482 0.51948 0.53360 0.54350 Eigenvalues --- 0.55242 0.56905 0.58091 0.60783 0.62571 Eigenvalues --- 0.64107 0.65440 1.30040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.99681209D-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: 1.76972 -0.77558 0.00586 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00066165 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29540 -0.00000 -0.00006 0.00001 -0.00005 3.29535 R2 3.23949 0.00000 0.00002 -0.00000 0.00001 3.23950 R3 2.53506 -0.00001 0.00004 -0.00003 0.00001 2.53506 R4 2.55011 0.00002 0.00000 0.00003 0.00003 2.55014 R5 1.84798 0.00002 0.00006 0.00000 0.00006 1.84804 R6 2.60680 -0.00000 -0.00007 0.00001 -0.00006 2.60675 R7 2.56077 -0.00001 -0.00003 -0.00001 -0.00004 2.56072 R8 2.49801 -0.00001 -0.00000 -0.00001 -0.00001 2.49800 R9 2.55189 0.00002 0.00000 0.00002 0.00003 2.55192 R10 2.49617 0.00000 0.00002 0.00000 0.00002 2.49618 R11 2.53453 0.00001 0.00000 0.00002 0.00002 2.53455 R12 2.74916 -0.00000 -0.00002 0.00000 -0.00002 2.74914 R13 2.45737 -0.00000 0.00000 -0.00000 0.00000 2.45737 R14 2.60357 0.00001 -0.00002 0.00001 -0.00001 2.60356 R15 2.18820 0.00000 -0.00001 0.00000 -0.00001 2.18820 R16 2.04151 0.00000 0.00001 -0.00000 0.00001 2.04152 R17 2.04159 -0.00000 0.00000 -0.00001 -0.00000 2.04159 R18 2.86560 0.00001 -0.00003 0.00004 0.00001 2.86561 R19 2.05437 0.00000 -0.00001 0.00000 -0.00000 2.05437 R20 2.06624 -0.00000 0.00002 -0.00002 0.00000 2.06625 R21 2.94598 -0.00000 0.00020 -0.00004 0.00016 2.94614 R22 2.77896 -0.00000 -0.00001 -0.00001 -0.00002 2.77894 R23 2.80161 -0.00000 -0.00004 -0.00001 -0.00004 2.80157 R24 2.78315 -0.00001 -0.00001 -0.00004 -0.00005 2.78310 R25 2.97903 0.00001 -0.00004 0.00004 -0.00000 2.97903 R26 2.54436 0.00001 0.00001 0.00001 0.00002 2.54439 R27 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R28 2.74763 -0.00000 -0.00008 0.00001 -0.00006 2.74756 R29 2.54158 0.00001 0.00003 0.00001 0.00003 2.54162 R30 2.05691 0.00000 0.00000 0.00000 0.00001 2.05691 R31 2.51654 0.00000 0.00002 0.00000 0.00002 2.51657 R32 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R33 2.05129 -0.00000 0.00001 -0.00001 0.00001 2.05130 R34 2.58538 0.00000 -0.00000 0.00001 0.00000 2.58538 R35 2.04113 0.00000 0.00001 -0.00000 0.00000 2.04114 R36 2.78758 -0.00000 0.00000 0.00000 0.00000 2.78758 R37 2.64799 0.00000 -0.00001 0.00001 0.00000 2.64799 R38 2.64680 0.00002 -0.00002 0.00003 0.00001 2.64681 R39 2.61860 -0.00001 -0.00001 -0.00002 -0.00002 2.61858 R40 2.04952 0.00000 0.00001 -0.00000 0.00001 2.04953 R41 2.64581 0.00001 -0.00001 0.00002 0.00001 2.64582 R42 2.04859 0.00000 0.00001 0.00000 0.00001 2.04860 R43 2.64368 0.00000 -0.00001 0.00001 -0.00000 2.64367 R44 2.71761 -0.00001 0.00002 -0.00003 -0.00000 2.71760 R45 2.62081 -0.00002 0.00001 -0.00002 -0.00001 2.62080 R46 2.04889 0.00000 0.00001 0.00000 0.00001 2.04890 R47 2.04740 -0.00000 0.00001 -0.00001 -0.00000 2.04740 A1 1.55341 0.00001 0.00001 0.00000 0.00002 1.55343 A2 1.87028 0.00000 0.00003 0.00001 0.00004 1.87033 A3 1.79459 0.00003 0.00004 0.00003 0.00007 1.79467 A4 1.79471 0.00001 -0.00001 0.00005 0.00004 1.79475 A5 1.91193 -0.00001 0.00002 -0.00005 -0.00003 1.91190 A6 2.09735 -0.00001 -0.00003 -0.00001 -0.00004 2.09731 A7 2.27388 0.00002 0.00000 0.00006 0.00006 2.27395 A8 1.94953 0.00000 0.00001 -0.00001 0.00000 1.94954 A9 1.99900 -0.00002 -0.00002 -0.00004 -0.00006 1.99894 A10 2.15926 0.00001 0.00000 0.00004 0.00004 2.15929 A11 2.12493 0.00001 0.00002 0.00000 0.00002 2.12495 A12 1.92452 -0.00001 -0.00004 0.00001 -0.00003 1.92450 A13 2.21670 0.00001 -0.00003 0.00001 -0.00001 2.21669 A14 2.14195 0.00000 0.00007 -0.00003 0.00004 2.14198 A15 1.92482 -0.00000 -0.00002 0.00001 -0.00001 1.92481 A16 1.88773 0.00000 0.00001 0.00002 0.00003 1.88776 A17 1.90385 0.00000 -0.00003 0.00000 -0.00003 1.90382 A18 1.96232 0.00000 0.00003 -0.00000 0.00003 1.96235 A19 1.87368 -0.00000 0.00001 -0.00003 -0.00002 1.87365 A20 1.91089 -0.00000 -0.00000 0.00000 -0.00000 1.91089 A21 1.97924 0.00001 -0.00000 0.00002 0.00002 1.97926 A22 2.00723 -0.00000 -0.00006 0.00000 -0.00006 2.00717 A23 2.00147 -0.00000 0.00002 -0.00000 0.00002 2.00150 A24 2.11796 -0.00000 0.00005 -0.00005 0.00001 2.11796 A25 2.10746 -0.00000 0.00003 -0.00001 0.00002 2.10748 A26 2.03334 -0.00000 -0.00012 0.00002 -0.00009 2.03325 A27 2.14708 0.00000 -0.00006 0.00001 -0.00005 2.14703 A28 1.94622 0.00000 0.00004 -0.00000 0.00004 1.94626 A29 2.07686 -0.00000 0.00008 -0.00002 0.00006 2.07693 A30 2.10637 0.00000 0.00004 -0.00001 0.00003 2.10640 A31 2.10047 -0.00000 -0.00003 -0.00000 -0.00003 2.10043 A32 2.08513 0.00000 0.00005 -0.00000 0.00005 2.08518 A33 2.09749 0.00000 -0.00002 0.00001 -0.00001 2.09748 A34 2.11018 0.00001 -0.00004 0.00003 -0.00002 2.11016 A35 2.07446 -0.00001 -0.00001 -0.00002 -0.00004 2.07443 A36 2.08107 -0.00000 0.00006 -0.00001 0.00005 2.08112 A37 2.01403 0.00000 0.00005 0.00001 0.00007 2.01410 A38 2.06659 -0.00001 0.00002 -0.00004 -0.00002 2.06657 A39 2.18218 0.00000 -0.00005 0.00003 -0.00002 2.18215 A40 2.15878 -0.00001 -0.00006 -0.00003 -0.00009 2.15868 A41 2.06171 -0.00000 -0.00001 -0.00002 -0.00003 2.06169 A42 2.13127 -0.00000 -0.00005 0.00000 -0.00004 2.13122 A43 2.08095 0.00001 0.00006 0.00002 0.00008 2.08103 A44 2.18370 -0.00000 -0.00001 -0.00002 -0.00002 2.18368 A45 2.03262 0.00000 -0.00003 0.00002 -0.00001 2.03261 A46 2.13046 0.00000 0.00007 0.00001 0.00008 2.13054 A47 1.93595 0.00000 -0.00005 0.00002 -0.00003 1.93592 A48 1.94835 -0.00000 -0.00002 -0.00001 -0.00003 1.94832 A49 1.99298 -0.00001 -0.00001 0.00000 -0.00000 1.99297 A50 2.19255 -0.00000 0.00002 -0.00001 0.00000 2.19255 A51 2.09760 0.00001 -0.00001 0.00001 -0.00000 2.09760 A52 1.93216 -0.00001 -0.00002 -0.00001 -0.00003 1.93214 A53 2.10097 0.00001 -0.00003 0.00002 -0.00000 2.10097 A54 2.25004 0.00000 0.00005 -0.00002 0.00003 2.25007 A55 1.99663 0.00000 -0.00000 0.00001 0.00001 1.99663 A56 2.07844 0.00000 -0.00000 0.00000 -0.00000 2.07844 A57 2.20810 -0.00001 0.00001 -0.00001 -0.00000 2.20809 A58 2.11655 -0.00000 0.00001 -0.00001 0.00000 2.11655 A59 2.08734 0.00000 -0.00000 0.00000 -0.00000 2.08733 A60 2.07930 0.00000 -0.00001 0.00001 -0.00000 2.07930 A61 2.10655 -0.00000 0.00001 -0.00001 0.00000 2.10655 A62 2.10058 0.00000 -0.00001 0.00000 -0.00001 2.10057 A63 2.07602 0.00000 0.00001 0.00000 0.00001 2.07603 A64 2.08723 0.00000 0.00001 -0.00000 0.00001 2.08724 A65 2.10262 0.00000 0.00001 0.00000 0.00001 2.10263 A66 2.09333 -0.00000 -0.00002 0.00000 -0.00002 2.09331 A67 2.09971 0.00000 -0.00003 0.00001 -0.00002 2.09969 A68 2.09099 0.00000 0.00002 -0.00001 0.00001 2.09100 A69 2.09248 -0.00000 0.00001 -0.00000 0.00001 2.09249 A70 2.08763 0.00000 0.00002 -0.00000 0.00002 2.08765 A71 2.09285 -0.00000 -0.00002 0.00000 -0.00002 2.09284 A72 2.10270 0.00000 -0.00001 0.00000 -0.00000 2.10269 A73 2.10591 -0.00000 -0.00000 -0.00001 -0.00001 2.10590 A74 2.07797 0.00000 -0.00000 0.00000 -0.00000 2.07796 A75 2.09931 0.00000 0.00001 0.00001 0.00001 2.09932 A76 3.14163 -0.00001 -0.00003 -0.00005 -0.00008 3.14154 A77 3.14172 -0.00001 0.00011 -0.00070 -0.00059 3.14113 D1 0.00901 0.00000 -0.00003 0.00012 0.00010 0.00910 D2 3.13817 0.00000 0.00003 0.00006 0.00009 3.13826 D3 -0.01021 -0.00000 0.00002 -0.00010 -0.00008 -0.01029 D4 3.12707 -0.00000 0.00006 -0.00003 0.00002 3.12709 D5 -0.89554 0.00000 0.00040 0.00007 0.00047 -0.89507 D6 1.64971 -0.00000 0.00040 0.00002 0.00043 1.65013 D7 2.86942 0.00000 0.00032 0.00005 0.00037 2.86979 D8 -0.00695 0.00000 -0.00004 0.00014 0.00009 -0.00685 D9 3.13437 0.00000 -0.00001 0.00008 0.00007 3.13444 D10 0.00584 -0.00000 0.00010 -0.00028 -0.00018 0.00567 D11 -3.13006 -0.00000 0.00002 -0.00002 -0.00000 -3.13006 D12 -0.00109 -0.00000 0.00010 -0.00024 -0.00014 -0.00123 D13 3.13417 -0.00000 -0.00022 -0.00009 -0.00031 3.13386 D14 0.00508 0.00000 -0.00003 0.00006 0.00003 0.00511 D15 -3.13625 0.00000 -0.00007 0.00012 0.00005 -3.13620 D16 -0.00319 0.00001 -0.00013 0.00035 0.00021 -0.00298 D17 3.13300 0.00000 -0.00005 0.00010 0.00005 3.13305 D18 -3.13761 0.00000 0.00023 0.00018 0.00041 -3.13720 D19 -0.00142 0.00000 0.00031 -0.00007 0.00024 -0.00118 D20 -0.83237 -0.00000 -0.00032 -0.00019 -0.00050 -0.83287 D21 -2.98478 -0.00000 -0.00036 -0.00020 -0.00056 -2.98533 D22 1.22132 -0.00000 -0.00034 -0.00021 -0.00055 1.22076 D23 2.30140 -0.00000 -0.00072 -0.00000 -0.00072 2.30069 D24 0.14900 -0.00000 -0.00075 -0.00002 -0.00077 0.14823 D25 -1.92809 -0.00000 -0.00074 -0.00003 -0.00077 -1.92886 D26 -0.00510 -0.00000 0.00002 -0.00010 -0.00008 -0.00518 D27 -3.13500 -0.00000 -0.00003 -0.00005 -0.00007 -3.13507 D28 -0.00312 0.00000 -0.00001 0.00002 0.00001 -0.00310 D29 -3.13760 0.00000 -0.00004 0.00004 0.00000 -3.13759 D30 1.20445 -0.00000 -0.00009 -0.00008 -0.00018 1.20427 D31 -1.29864 0.00000 -0.00005 -0.00005 -0.00010 -1.29874 D32 -2.60236 -0.00000 -0.00001 -0.00006 -0.00007 -2.60244 D33 -2.97038 -0.00000 -0.00007 -0.00005 -0.00012 -2.97051 D34 0.80971 0.00000 -0.00003 -0.00002 -0.00005 0.80966 D35 -0.49401 -0.00000 0.00001 -0.00003 -0.00002 -0.49403 D36 -0.86776 -0.00000 -0.00005 -0.00008 -0.00012 -0.86788 D37 2.91233 0.00000 -0.00001 -0.00004 -0.00005 2.91228 D38 1.60861 -0.00000 0.00003 -0.00005 -0.00002 1.60859 D39 -0.04131 0.00000 -0.00013 0.00005 -0.00008 -0.04139 D40 -2.56084 -0.00000 0.00010 -0.00001 0.00009 -2.56075 D41 2.45236 0.00000 -0.00015 0.00002 -0.00013 2.45223 D42 -0.06718 -0.00000 0.00008 -0.00004 0.00004 -0.06714 D43 0.07402 0.00000 0.00024 -0.00000 0.00023 0.07425 D44 2.66736 0.00000 0.00012 -0.00002 0.00010 2.66746 D45 -2.39451 -0.00000 0.00017 -0.00004 0.00013 -2.39438 D46 0.19884 -0.00000 0.00004 -0.00005 -0.00001 0.19883 D47 -2.87584 -0.00000 0.00043 -0.00009 0.00034 -2.87550 D48 0.28043 -0.00000 0.00039 -0.00004 0.00035 0.28078 D49 -0.28717 0.00000 0.00020 -0.00003 0.00017 -0.28700 D50 2.86911 0.00000 0.00016 0.00001 0.00017 2.86928 D51 2.29125 0.00000 0.00049 -0.00009 0.00040 2.29165 D52 -0.83566 0.00000 0.00045 -0.00005 0.00041 -0.83525 D53 0.07323 0.00000 -0.00051 0.00013 -0.00038 0.07284 D54 3.07219 0.00000 -0.00045 0.00014 -0.00031 3.07188 D55 -2.47336 0.00000 -0.00024 0.00006 -0.00018 -2.47354 D56 0.52561 0.00000 -0.00018 0.00007 -0.00011 0.52550 D57 1.24222 -0.00000 -0.00056 0.00012 -0.00043 1.24179 D58 -2.04200 0.00000 -0.00049 0.00013 -0.00036 -2.04235 D59 -0.20292 -0.00000 -0.00022 0.00007 -0.00015 -0.20307 D60 -2.55646 -0.00000 -0.00020 0.00005 -0.00015 -2.55661 D61 2.32294 0.00000 0.00010 0.00001 0.00011 2.32305 D62 -0.03060 0.00000 0.00012 -0.00001 0.00011 -0.03049 D63 3.13488 -0.00000 -0.00007 0.00005 -0.00002 3.13486 D64 -0.20873 -0.00000 -0.00004 -0.00000 -0.00004 -0.20877 D65 -0.02150 -0.00000 -0.00004 0.00001 -0.00003 -0.02153 D66 2.91807 -0.00000 -0.00000 -0.00004 -0.00005 2.91803 D67 -2.83043 0.00000 -0.00011 -0.00004 -0.00015 -2.83058 D68 0.51578 -0.00000 -0.00019 -0.00007 -0.00027 0.51551 D69 0.50902 -0.00000 -0.00014 0.00001 -0.00013 0.50889 D70 -2.42796 -0.00000 -0.00022 -0.00003 -0.00025 -2.42821 D71 -0.27346 0.00000 0.00017 0.00003 0.00020 -0.27326 D72 2.64810 0.00000 0.00027 0.00005 0.00032 2.64843 D73 2.73963 -0.00000 0.00008 -0.00006 0.00001 2.73964 D74 -0.25342 -0.00000 0.00000 -0.00007 -0.00007 -0.25349 D75 -0.12347 -0.00000 -0.00035 -0.00009 -0.00044 -0.12391 D76 3.00500 -0.00000 -0.00029 -0.00015 -0.00044 3.00456 D77 1.19532 -0.00000 -0.00020 -0.00012 -0.00032 1.19500 D78 -1.95940 -0.00000 -0.00014 -0.00018 -0.00032 -1.95972 D79 -2.73921 -0.00000 -0.00023 -0.00008 -0.00031 -2.73953 D80 0.38926 -0.00000 -0.00017 -0.00015 -0.00032 0.38894 D81 0.00984 0.00000 -0.00001 0.00007 0.00006 0.00990 D82 -3.13949 0.00000 0.00002 0.00005 0.00007 -3.13942 D83 -3.12697 -0.00000 -0.00005 -0.00001 -0.00006 -3.12703 D84 0.00689 -0.00000 -0.00002 -0.00002 -0.00005 0.00684 D85 -3.01823 -0.00000 -0.00032 -0.00012 -0.00044 -3.01867 D86 0.12426 -0.00000 -0.00031 -0.00012 -0.00043 0.12383 D87 0.13142 -0.00000 -0.00035 -0.00011 -0.00045 0.13097 D88 -3.00928 -0.00000 -0.00033 -0.00011 -0.00044 -3.00972 D89 -3.13357 0.00000 -0.00002 0.00000 -0.00002 -3.13358 D90 0.01687 -0.00000 -0.00004 -0.00002 -0.00005 0.01682 D91 0.00714 -0.00000 -0.00003 0.00000 -0.00003 0.00711 D92 -3.12561 -0.00000 -0.00005 -0.00001 -0.00007 -3.12567 D93 3.13509 -0.00000 0.00001 -0.00000 0.00001 3.13510 D94 -0.00512 -0.00000 0.00001 -0.00000 0.00001 -0.00511 D95 -0.00563 0.00000 0.00002 -0.00000 0.00002 -0.00561 D96 3.13735 0.00000 0.00002 -0.00000 0.00002 3.13737 D97 -0.00368 0.00000 0.00002 -0.00000 0.00001 -0.00367 D98 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D99 3.12918 0.00000 0.00004 0.00001 0.00005 3.12923 D100 -0.00808 0.00000 0.00002 0.00001 0.00003 -0.00805 D101 -0.00135 0.00000 0.00000 0.00001 0.00001 -0.00133 D102 -3.14054 0.00000 -0.00001 0.00003 0.00002 -3.14052 D103 3.13594 0.00000 0.00002 0.00001 0.00003 3.13597 D104 -0.00325 0.00000 0.00001 0.00003 0.00003 -0.00322 D105 0.00283 -0.00000 -0.00001 -0.00001 -0.00002 0.00281 D106 -3.14009 -0.00000 -0.00001 -0.00000 -0.00001 -3.14010 D107 -3.14116 -0.00000 0.00000 -0.00003 -0.00003 -3.14119 D108 -0.00090 -0.00000 0.00000 -0.00002 -0.00002 -0.00092 D109 0.00071 0.00000 -0.00000 0.00001 0.00000 0.00071 D110 3.14090 0.00000 -0.00000 0.00001 0.00000 3.14090 D111 -3.13955 0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D112 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003702 0.000006 NO RMS Displacement 0.000662 0.000004 NO Predicted change in Energy=-2.498376D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.617073 5.312786 7.284172 2 9 0 -1.113594 7.943357 3.831727 3 9 0 3.891548 9.618128 3.870919 4 8 0 3.105481 5.627653 4.901338 5 1 0 3.254464 5.388104 3.964967 6 7 0 5.273344 7.439689 0.955943 7 7 0 4.362523 6.039441 2.464947 8 7 0 4.956378 7.080134 3.087778 9 7 0 2.048632 7.543951 8.478282 10 7 0 -0.372980 9.400790 15.457766 11 6 0 4.575785 6.301346 1.187933 12 6 0 5.490917 7.904003 2.174323 13 6 0 4.935289 7.171984 4.539507 14 6 0 3.532237 6.929628 5.061260 15 6 0 2.417190 8.010326 4.922184 16 6 0 1.059403 7.520108 4.584569 17 6 0 0.116286 8.375995 4.147690 18 6 0 0.350255 9.806828 4.256968 19 6 0 1.639402 10.186393 4.202498 20 6 0 2.663072 9.349390 4.360526 21 6 0 3.065320 7.581767 6.293830 22 6 0 2.282158 6.923024 7.359840 23 6 0 0.984153 5.532294 8.862129 24 6 0 1.313057 6.768398 9.347553 25 6 0 0.950583 7.317920 10.667640 26 6 0 0.332282 6.522643 11.641679 27 6 0 -0.011677 7.053623 12.874520 28 6 0 0.266062 8.397955 13.150092 29 6 0 0.888361 9.201615 12.188846 30 6 0 1.226606 8.660103 10.957686 31 6 0 -0.087713 8.953450 14.428521 32 1 0 4.215211 5.649043 0.405893 33 1 0 6.012558 8.811798 2.440742 34 1 0 0.827086 6.469240 4.705060 35 1 0 -0.476357 10.444665 4.564617 36 1 0 3.693420 8.373562 6.689888 37 1 0 0.409693 4.748768 9.334090 38 1 0 0.122842 5.477104 11.443531 39 1 0 -0.489365 6.434881 13.625642 40 1 0 1.101719 10.241488 12.409519 41 1 0 1.708285 9.272821 10.205094 42 1 0 5.320413 8.148314 4.822877 43 1 0 5.577599 6.391488 4.956412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127945 0.000000 3 F 5.946385 5.278053 0.000000 4 O 2.827082 4.930227 4.195658 0.000000 5 H 3.701870 5.062312 4.278764 0.977942 0.000000 6 N 7.611735 7.022591 3.892562 4.852757 4.164025 7 N 5.593787 5.956580 3.873703 2.772314 1.975372 8 N 5.646609 6.176016 2.861570 2.970610 2.555179 9 N 2.567146 5.634683 5.378321 4.193287 5.145067 10 N 9.353061 11.740418 12.348622 11.737736 12.702143 11 C 6.848018 6.484973 4.320606 4.050313 3.208086 12 C 6.916041 6.809413 2.893897 4.278865 3.812856 13 C 4.690454 6.138807 2.742266 2.421586 2.517438 14 C 3.350129 4.911531 2.962102 1.379432 1.911887 15 C 3.673676 3.695946 2.421552 2.480183 2.914334 16 C 3.531448 2.338338 3.596113 2.805024 3.122121 17 C 4.633911 1.341496 3.983980 4.129970 4.336939 18 C 5.564639 2.407531 3.567268 5.046977 5.295736 19 C 5.766217 3.570388 2.346281 4.839409 5.068375 20 C 5.092739 4.064451 1.349477 3.786756 4.024673 21 C 2.868182 4.863745 3.271073 2.399834 3.204923 22 C 1.743826 5.001978 4.693217 2.898288 3.850522 23 C 1.714270 5.959757 7.075249 4.494106 5.399750 24 C 2.543378 6.139502 6.690523 4.927769 5.886128 25 C 3.989064 7.168103 7.754717 6.383637 7.345603 26 C 4.701310 8.068725 9.090386 7.343285 8.292058 27 C 6.077445 9.153029 10.142814 8.678807 9.634406 28 C 6.764062 9.430909 10.036734 9.153077 10.117128 29 C 6.301575 8.685187 8.853278 8.414072 9.368751 30 C 4.985148 7.534556 7.631644 7.028888 7.982249 31 C 8.197711 10.694146 11.302180 10.584169 11.548498 32 H 7.360306 6.737684 5.278712 4.630441 3.695691 33 H 7.417694 7.312392 2.682211 4.964314 4.653174 34 H 2.934840 2.588816 4.472383 2.436775 2.758397 35 H 6.173703 2.683233 4.499220 6.012200 6.312481 36 H 3.746030 5.609059 3.087844 3.329354 4.065813 37 H 2.445005 6.542307 8.104333 5.262034 6.109742 38 H 4.422669 8.096340 9.417838 7.191598 8.108261 39 H 6.775723 9.929044 11.157064 9.470376 10.413484 40 H 7.129297 9.152460 9.004411 9.037440 9.974974 41 H 4.921584 7.095793 6.708774 6.585532 7.511383 42 H 5.273795 6.513127 2.260139 3.356458 3.552874 43 H 4.718880 6.960264 3.798982 2.588020 2.717848 6 7 8 9 10 6 N 0.000000 7 N 2.251085 0.000000 8 N 2.185056 1.350417 0.000000 9 N 8.185061 6.616483 6.142283 0.000000 10 N 15.685336 14.231550 13.667630 7.617432 0.000000 11 C 1.355077 1.320923 2.088246 7.815353 15.418332 12 C 1.321884 2.198710 1.341228 7.191582 14.597107 13 C 3.609415 2.431977 1.454784 4.897458 12.343164 14 C 4.488345 2.867516 2.438331 3.775515 11.377377 15 C 4.920804 3.702260 3.267687 3.605436 10.987126 16 C 5.561537 4.194732 4.197663 4.017479 11.127224 17 C 6.136706 5.130462 5.121441 4.814591 11.366944 18 C 6.382548 5.788164 5.478890 5.081789 11.231465 19 C 5.593750 5.256585 4.679079 5.043044 11.460712 20 C 4.695920 4.175777 3.468236 4.537957 11.505173 21 C 5.778286 4.326875 3.755862 2.409754 9.955325 22 C 7.086891 5.391532 5.042484 1.300384 8.874993 23 C 9.194732 7.252208 7.177569 2.308077 7.765920 24 C 9.303420 7.563127 7.249534 1.377747 6.863448 25 C 10.630999 8.975523 8.576552 2.459693 5.388458 26 C 11.808473 10.034378 9.739727 3.741124 4.831527 27 C 13.043503 11.336729 10.975545 4.879776 3.508974 28 C 13.216975 11.684003 11.179709 5.072740 2.596038 29 C 12.186492 10.799230 10.192099 4.226390 3.509486 30 C 10.858193 9.424885 8.851155 2.840593 4.833013 31 C 14.578847 13.092867 12.552474 6.477346 1.157945 32 H 2.151421 2.100908 3.128875 8.570193 16.176712 33 H 2.152614 3.226324 2.129045 7.332942 14.510856 34 H 5.896343 4.207392 4.476588 4.109061 11.209587 35 H 7.423710 6.872364 6.558638 5.486937 10.943540 36 H 6.020499 4.872982 4.030287 2.567476 9.719388 37 H 10.054328 8.029684 8.069946 3.351355 7.730026 38 H 11.847739 9.945154 9.785263 4.095513 5.635179 39 H 13.954918 12.176137 11.879354 5.845236 3.488101 40 H 12.507475 11.277613 10.571065 4.860862 3.489029 41 H 10.080516 8.798273 8.124910 2.467126 5.651426 42 H 3.931609 3.305259 2.069806 4.942852 12.127831 43 H 4.146692 2.794234 2.086131 5.117162 12.439604 11 12 13 14 15 11 C 0.000000 12 C 2.092592 0.000000 13 C 3.481422 2.537453 0.000000 14 C 4.060343 3.622187 1.516416 0.000000 15 C 4.639480 4.124299 2.681433 1.559032 0.000000 16 C 5.038597 5.059148 3.891749 2.586660 1.482526 17 C 5.740336 5.744877 4.982565 3.820381 2.455141 18 C 6.289871 5.863835 5.295731 4.364650 2.818182 19 C 5.727437 4.914974 4.479187 3.863524 2.420366 20 C 4.797331 3.855559 3.152158 2.664906 1.472755 21 C 5.476419 4.791419 2.596605 1.470553 1.576435 22 C 6.613595 6.176409 3.880124 2.616526 2.672569 23 C 8.507910 8.406109 6.081539 4.784546 4.870051 24 C 8.800166 8.378504 6.033304 4.829396 4.727090 25 C 10.200017 9.648552 7.311169 6.184432 5.969977 26 C 11.284374 10.869705 8.488237 7.328524 7.191082 27 C 12.577243 12.062168 9.693242 8.580311 8.369846 28 C 12.886533 12.165961 9.871518 8.846078 8.513289 29 C 11.959463 11.097657 8.888725 7.934387 7.520696 30 C 10.593810 9.793033 7.560546 6.563408 6.186031 31 C 14.286183 13.505103 11.233734 10.244290 9.875954 32 H 1.080324 3.136817 4.463701 4.876350 5.404205 33 H 3.152176 1.080361 2.873032 4.069603 4.441462 34 H 5.143064 5.496771 4.171162 2.767070 2.224977 35 H 7.354810 6.912079 6.324317 5.354528 3.798220 36 H 5.945095 4.882807 2.758654 2.182512 2.210312 37 H 9.280447 9.329341 7.024317 5.723942 5.842321 38 H 11.210948 10.982908 8.584743 7.380189 7.362690 39 H 13.430197 13.002107 10.607924 9.474529 9.310224 40 H 12.390232 11.379285 9.276595 8.418596 7.922672 41 H 9.917732 8.981940 6.850252 5.939393 5.477734 42 H 4.144705 2.665257 1.087125 2.177061 2.908196 43 H 3.900409 3.167844 1.093410 2.117568 3.551055 16 17 18 19 20 16 C 0.000000 17 C 1.346431 0.000000 18 C 2.416464 1.453948 0.000000 19 C 2.755259 2.366522 1.344967 0.000000 20 C 2.442994 2.734760 2.359893 1.331709 0.000000 21 C 2.636110 3.732763 4.058483 3.631941 2.650275 22 C 3.090917 4.137636 4.655790 4.586013 3.876626 23 C 4.717476 5.573667 6.315138 6.618319 6.136238 24 C 4.828605 5.572720 6.006088 6.185530 5.775335 25 C 6.087403 6.657727 6.903026 7.106382 6.843915 26 C 7.164248 7.722788 8.082088 8.394822 8.150967 27 C 8.371864 8.827379 9.053913 9.367192 9.214821 28 C 8.646861 9.003676 9.004425 9.227351 9.160096 29 C 7.789850 8.120219 7.973113 8.081807 8.028327 30 C 6.476431 6.905764 6.854384 6.937761 6.786831 31 C 10.013677 10.299057 10.216680 10.443880 10.444525 32 H 5.560697 6.183729 6.859726 6.452640 5.633900 33 H 5.549613 6.153830 6.029133 4.910987 3.897901 34 H 1.082965 2.109885 3.401124 3.837923 3.432901 35 H 3.303330 2.191906 1.088472 2.162006 3.331261 36 H 3.478332 4.388470 4.376083 3.700332 2.727597 37 H 5.537183 6.335741 7.166914 7.577149 7.140012 38 H 7.217782 7.850663 8.393146 8.769830 8.462643 39 H 9.236742 9.693623 9.992349 10.363452 10.211493 40 H 8.284778 8.526955 8.198641 8.224800 8.247421 41 H 5.923120 6.326998 6.124509 6.072109 5.922538 42 H 4.313657 5.252680 5.270046 4.253055 2.952594 43 H 4.671846 5.866706 6.283223 5.520787 4.195084 21 22 23 24 25 21 C 0.000000 22 C 1.477721 0.000000 23 C 3.889441 2.424009 0.000000 24 C 3.613477 2.216770 1.368125 0.000000 25 C 4.865382 3.587559 2.539578 1.475124 0.000000 26 C 6.098420 4.721914 3.021858 2.507056 1.401255 27 C 7.283703 5.974148 4.405157 3.778330 2.422007 28 C 7.450527 6.306116 5.207140 4.267431 2.792421 29 C 6.489552 5.518510 4.953801 3.764819 2.422034 30 C 5.127888 4.132328 3.772708 2.485669 1.400632 31 C 8.831553 7.726912 6.621022 5.705510 4.230514 32 H 6.302815 7.329195 9.053248 9.467245 10.897082 33 H 5.004546 6.456073 8.790575 8.600281 9.774309 34 H 2.961688 3.061211 4.264242 4.677436 6.023942 35 H 4.871329 5.274906 6.688279 6.292330 7.004255 36 H 1.085501 2.131796 4.486821 3.912271 4.945710 37 H 4.931675 3.482984 1.080123 2.212499 2.944734 38 H 6.293425 4.840441 2.721863 2.734442 2.162352 39 H 8.228402 6.868763 5.067246 4.654246 3.406316 40 H 6.952086 6.156696 5.896974 4.634939 3.406499 41 H 4.472046 3.734481 4.039736 2.676513 2.147021 42 H 2.751385 4.143489 6.477829 6.199658 7.344809 43 H 3.084963 4.113262 6.090368 6.132740 7.408487 26 27 28 29 30 26 C 0.000000 27 C 1.385693 0.000000 28 C 2.407591 1.400110 0.000000 29 C 2.790253 2.427774 1.398971 0.000000 30 C 2.415863 2.790766 2.407906 1.386868 0.000000 31 C 3.721788 2.455614 1.438093 2.455697 3.722927 32 H 11.919866 13.240321 13.622295 12.748596 11.372712 33 H 11.052738 12.175645 12.160743 11.019750 9.770706 34 H 6.954450 8.233171 8.680626 7.967226 6.637381 35 H 8.131480 8.987190 8.857234 7.844521 6.852450 36 H 6.264454 7.329370 7.313113 6.228368 4.937750 37 H 2.911631 4.245534 5.281958 5.310989 4.312998 38 H 1.084564 2.133363 3.385888 3.874725 3.403794 39 H 2.149166 1.084072 2.156497 3.408421 3.874811 40 H 3.874458 3.408572 2.155315 1.084229 2.150394 41 H 3.394207 3.874139 3.393879 2.147701 1.083436 42 H 8.603506 9.718976 9.744296 8.660833 7.393041 43 H 8.498432 9.714673 9.968688 9.066084 7.751970 31 32 33 34 35 31 C 0.000000 32 H 15.035570 0.000000 33 H 13.451402 4.168223 0.000000 34 H 10.077393 5.534885 6.124037 0.000000 35 H 9.983555 7.893275 7.020194 4.186012 0.000000 36 H 8.632478 6.869052 4.860627 3.972639 5.117938 37 H 6.624198 9.747059 9.768242 4.956022 7.481724 38 H 4.586881 11.773126 11.263177 6.847429 8.506183 39 H 2.673786 14.053909 13.153963 9.017262 9.908618 40 H 2.673978 13.223896 11.204324 8.582772 8.004629 41 H 4.600537 10.744338 8.889571 6.235941 6.161238 42 H 11.052803 5.193994 2.567848 4.798245 6.240390 43 H 11.330501 4.807759 3.517910 4.757793 7.296036 36 37 38 39 40 36 H 0.000000 37 H 5.560018 0.000000 38 H 6.613291 2.250000 0.000000 39 H 8.328197 4.697734 2.460435 0.000000 40 H 6.551354 6.333020 4.958900 4.301251 0.000000 41 H 4.135952 4.786653 4.295908 4.958198 2.483089 42 H 2.486679 7.484860 8.830807 10.685413 8.929496 43 H 3.237853 6.969207 8.524857 10.581375 9.508144 41 42 43 41 H 0.000000 42 H 6.578772 0.000000 43 H 7.128978 1.780566 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): 0.3272115 0.0637437 0.0618363 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 2865.8905818944 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000070 0.000047 -0.000056 Rot= 1.000000 -0.000002 -0.000002 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2657 601. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2864 571. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195379 A.U. after 7 cycles NFock= 7 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 -0.000006287 0.000000777 0.000000665 2 9 0.000011125 0.000009672 0.000001896 3 9 0.000010096 0.000003325 -0.000004277 4 8 -0.000003959 -0.000006591 -0.000007541 5 1 0.000000737 0.000003581 0.000008060 6 7 0.000019575 0.000000741 0.000009213 7 7 -0.000012182 -0.000002902 -0.000006165 8 7 0.000014067 0.000005939 0.000006712 9 7 0.000002949 0.000003841 -0.000004839 10 7 0.000014009 -0.000005540 0.000014270 11 6 -0.000006212 0.000000832 0.000001907 12 6 -0.000019512 0.000018999 -0.000021682 13 6 0.000017084 -0.000003071 -0.000003454 14 6 -0.000015362 0.000009172 0.000008813 15 6 0.000012196 -0.000003921 -0.000021315 16 6 0.000006222 0.000005671 0.000003438 17 6 -0.000023362 -0.000011731 -0.000001899 18 6 0.000002346 0.000003413 0.000004815 19 6 0.000007747 0.000015250 -0.000001223 20 6 -0.000019773 -0.000015786 0.000013334 21 6 0.000008084 -0.000000148 0.000001343 22 6 0.000005673 0.000007881 -0.000002132 23 6 0.000000420 -0.000011134 -0.000002072 24 6 -0.000004152 -0.000004720 0.000003000 25 6 -0.000001079 -0.000009351 -0.000002672 26 6 -0.000005264 -0.000007470 0.000004350 27 6 -0.000000196 -0.000013486 -0.000000763 28 6 0.000012210 0.000000032 0.000013460 29 6 0.000007040 0.000000165 -0.000008523 30 6 0.000001422 0.000015760 0.000008942 31 6 -0.000025072 -0.000002341 -0.000027671 32 1 -0.000000476 0.000002128 0.000002921 33 1 -0.000000651 -0.000001025 0.000003428 34 1 0.000001413 0.000001977 0.000000064 35 1 -0.000003961 -0.000002166 -0.000000244 36 1 -0.000002226 -0.000003097 0.000001061 37 1 0.000001296 0.000001249 0.000001231 38 1 -0.000000591 0.000000701 0.000000102 39 1 0.000000997 -0.000003639 -0.000001502 40 1 0.000001076 -0.000002548 0.000000999 41 1 -0.000001488 -0.000002752 0.000003443 42 1 0.000000564 -0.000001637 0.000000803 43 1 -0.000006540 0.000003950 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027671 RMS 0.000008627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030363 RMS 0.000004244 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= -1.35D-08 DEPred=-2.50D-08 R= 5.42D-01 Trust test= 5.42D-01 RLast= 2.74D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00120 0.00293 0.00944 0.01072 0.01152 Eigenvalues --- 0.01347 0.01446 0.01554 0.01712 0.01786 Eigenvalues --- 0.01792 0.01818 0.01870 0.02032 0.02079 Eigenvalues --- 0.02090 0.02119 0.02146 0.02152 0.02182 Eigenvalues --- 0.02182 0.02204 0.02206 0.02214 0.02230 Eigenvalues --- 0.02340 0.02390 0.02430 0.02511 0.02522 Eigenvalues --- 0.02542 0.02632 0.02930 0.03420 0.03639 Eigenvalues --- 0.04700 0.05221 0.05747 0.05954 0.06917 Eigenvalues --- 0.08275 0.09027 0.09198 0.11018 0.12482 Eigenvalues --- 0.12820 0.15517 0.15809 0.15981 0.15983 Eigenvalues --- 0.16000 0.16000 0.16007 0.16048 0.16233 Eigenvalues --- 0.16342 0.17646 0.17903 0.20374 0.21080 Eigenvalues --- 0.21989 0.22360 0.22830 0.23291 0.23462 Eigenvalues --- 0.23664 0.24123 0.24320 0.24639 0.24685 Eigenvalues --- 0.25000 0.25135 0.26010 0.26119 0.26997 Eigenvalues --- 0.29438 0.30301 0.30470 0.31119 0.32841 Eigenvalues --- 0.33405 0.33766 0.34329 0.34580 0.34942 Eigenvalues --- 0.35000 0.35146 0.35225 0.35300 0.35409 Eigenvalues --- 0.35434 0.35488 0.35584 0.35682 0.35772 Eigenvalues --- 0.35943 0.35979 0.37092 0.40198 0.41920 Eigenvalues --- 0.42485 0.42938 0.44205 0.45742 0.46455 Eigenvalues --- 0.46956 0.47806 0.48010 0.48616 0.50021 Eigenvalues --- 0.50965 0.51437 0.52031 0.52733 0.54530 Eigenvalues --- 0.55373 0.56734 0.57762 0.59320 0.61275 Eigenvalues --- 0.64081 0.67394 1.30393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.49791332D-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: 0.98738 0.15289 -0.14027 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023825 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 3.29535 0.00001 -0.00001 0.00001 -0.00000 3.29535 R2 3.23950 -0.00000 0.00000 -0.00000 -0.00000 3.23950 R3 2.53506 -0.00001 0.00001 -0.00002 -0.00001 2.53505 R4 2.55014 0.00001 -0.00000 0.00002 0.00002 2.55016 R5 1.84804 -0.00001 0.00001 0.00000 0.00001 1.84805 R6 2.60675 0.00001 -0.00001 0.00001 -0.00001 2.60674 R7 2.56072 0.00001 -0.00001 0.00000 -0.00001 2.56072 R8 2.49800 -0.00001 -0.00000 -0.00001 -0.00001 2.49799 R9 2.55192 0.00001 0.00000 0.00002 0.00002 2.55193 R10 2.49618 -0.00001 0.00000 -0.00000 0.00000 2.49618 R11 2.53455 0.00001 0.00000 0.00001 0.00001 2.53457 R12 2.74914 0.00000 -0.00000 -0.00001 -0.00001 2.74913 R13 2.45737 0.00000 0.00000 -0.00000 -0.00000 2.45737 R14 2.60356 0.00001 -0.00000 0.00001 0.00001 2.60357 R15 2.18820 0.00001 -0.00000 0.00000 0.00000 2.18820 R16 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R17 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86561 0.00001 -0.00000 0.00002 0.00002 2.86563 R19 2.05437 -0.00000 -0.00000 -0.00000 -0.00000 2.05437 R20 2.06625 -0.00001 0.00000 -0.00001 -0.00001 2.06624 R21 2.94614 -0.00001 0.00004 -0.00004 -0.00000 2.94614 R22 2.77894 -0.00001 -0.00000 -0.00001 -0.00001 2.77893 R23 2.80157 -0.00000 -0.00001 -0.00000 -0.00001 2.80156 R24 2.78310 -0.00001 -0.00000 -0.00002 -0.00002 2.78308 R25 2.97903 0.00000 -0.00001 0.00003 0.00002 2.97905 R26 2.54439 0.00000 0.00000 0.00000 0.00001 2.54439 R27 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R28 2.74756 0.00000 -0.00001 0.00001 -0.00000 2.74756 R29 2.54162 0.00001 0.00000 0.00000 0.00001 2.54163 R30 2.05691 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51657 0.00000 0.00000 0.00000 0.00001 2.51657 R32 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R33 2.05130 -0.00000 0.00000 -0.00001 -0.00000 2.05130 R34 2.58538 0.00000 -0.00000 0.00000 0.00000 2.58538 R35 2.04114 -0.00000 0.00000 -0.00000 0.00000 2.04114 R36 2.78758 0.00000 0.00000 -0.00000 0.00000 2.78758 R37 2.64799 0.00001 -0.00000 0.00001 0.00000 2.64799 R38 2.64681 0.00001 -0.00000 0.00002 0.00002 2.64683 R39 2.61858 -0.00001 -0.00000 -0.00001 -0.00001 2.61857 R40 2.04953 -0.00000 0.00000 -0.00000 0.00000 2.04953 R41 2.64582 0.00001 -0.00000 0.00001 0.00001 2.64584 R42 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R43 2.64367 0.00001 -0.00000 0.00001 0.00000 2.64368 R44 2.71760 -0.00001 0.00000 -0.00002 -0.00001 2.71759 R45 2.62080 -0.00001 0.00000 -0.00002 -0.00001 2.62079 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 0.00000 -0.00001 -0.00000 2.04739 A1 1.55343 0.00001 0.00000 0.00001 0.00001 1.55344 A2 1.87033 -0.00000 0.00001 0.00000 0.00001 1.87034 A3 1.79467 0.00000 0.00001 0.00002 0.00003 1.79469 A4 1.79475 -0.00000 -0.00000 0.00001 0.00001 1.79476 A5 1.91190 0.00000 0.00000 -0.00001 -0.00001 1.91189 A6 2.09731 -0.00001 -0.00000 -0.00002 -0.00003 2.09729 A7 2.27395 0.00001 -0.00000 0.00004 0.00004 2.27398 A8 1.94954 -0.00000 0.00000 0.00000 0.00000 1.94954 A9 1.99894 0.00000 -0.00000 -0.00002 -0.00002 1.99892 A10 2.15929 0.00000 -0.00000 0.00002 0.00002 2.15931 A11 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A12 1.92450 -0.00000 -0.00001 -0.00000 -0.00001 1.92449 A13 2.21669 0.00000 -0.00000 0.00002 0.00001 2.21670 A14 2.14198 -0.00000 0.00001 -0.00001 -0.00000 2.14198 A15 1.92481 -0.00000 -0.00000 -0.00002 -0.00002 1.92480 A16 1.88776 0.00000 0.00000 0.00001 0.00002 1.88777 A17 1.90382 0.00000 -0.00001 0.00001 0.00001 1.90383 A18 1.96235 0.00000 0.00001 0.00000 0.00001 1.96236 A19 1.87365 -0.00000 0.00000 -0.00002 -0.00001 1.87364 A20 1.91089 -0.00000 -0.00000 0.00000 0.00000 1.91089 A21 1.97926 0.00000 -0.00000 0.00001 0.00001 1.97927 A22 2.00717 -0.00000 -0.00001 -0.00001 -0.00002 2.00715 A23 2.00150 -0.00000 0.00000 0.00000 0.00001 2.00150 A24 2.11796 -0.00000 0.00001 -0.00002 -0.00001 2.11796 A25 2.10748 -0.00000 0.00001 -0.00001 -0.00001 2.10747 A26 2.03325 -0.00000 -0.00002 0.00002 0.00000 2.03325 A27 2.14703 0.00000 -0.00001 0.00003 0.00002 2.14706 A28 1.94626 -0.00000 0.00001 -0.00001 0.00000 1.94626 A29 2.07693 -0.00000 0.00001 -0.00003 -0.00001 2.07691 A30 2.10640 0.00000 0.00001 -0.00002 -0.00001 2.10639 A31 2.10043 0.00000 -0.00000 -0.00000 -0.00001 2.10043 A32 2.08518 -0.00000 0.00001 -0.00001 0.00000 2.08518 A33 2.09748 -0.00000 -0.00000 0.00001 0.00000 2.09748 A34 2.11016 0.00001 -0.00001 0.00003 0.00002 2.11018 A35 2.07443 -0.00000 -0.00000 -0.00002 -0.00002 2.07441 A36 2.08112 -0.00000 0.00001 -0.00001 0.00000 2.08112 A37 2.01410 0.00000 0.00001 0.00001 0.00002 2.01411 A38 2.06657 -0.00001 0.00000 -0.00003 -0.00002 2.06655 A39 2.18215 0.00000 -0.00001 0.00003 0.00002 2.18217 A40 2.15868 -0.00001 -0.00001 -0.00002 -0.00003 2.15865 A41 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 A42 2.13122 -0.00000 -0.00001 -0.00001 -0.00002 2.13121 A43 2.08103 0.00001 0.00001 0.00001 0.00002 2.08105 A44 2.18368 -0.00000 -0.00000 -0.00001 -0.00001 2.18367 A45 2.03261 0.00000 -0.00001 0.00001 0.00001 2.03262 A46 2.13054 0.00000 0.00001 0.00000 0.00001 2.13055 A47 1.93592 0.00000 -0.00001 0.00002 0.00001 1.93593 A48 1.94832 -0.00000 -0.00000 -0.00001 -0.00001 1.94831 A49 1.99297 -0.00000 -0.00000 -0.00001 -0.00001 1.99296 A50 2.19255 -0.00000 0.00000 -0.00001 -0.00000 2.19255 A51 2.09760 0.00001 -0.00000 0.00001 0.00001 2.09761 A52 1.93214 -0.00000 -0.00000 -0.00001 -0.00001 1.93212 A53 2.10097 0.00000 -0.00001 0.00002 0.00002 2.10098 A54 2.25007 -0.00000 0.00001 -0.00001 -0.00000 2.25007 A55 1.99663 0.00000 -0.00000 0.00001 0.00001 1.99664 A56 2.07844 0.00000 -0.00000 0.00000 0.00000 2.07844 A57 2.20809 -0.00000 0.00000 -0.00001 -0.00001 2.20808 A58 2.11655 -0.00000 0.00000 -0.00001 -0.00001 2.11654 A59 2.08733 0.00000 -0.00000 0.00000 0.00000 2.08734 A60 2.07930 0.00000 -0.00000 0.00001 0.00000 2.07931 A61 2.10655 -0.00000 0.00000 -0.00000 -0.00000 2.10655 A62 2.10057 0.00000 -0.00000 0.00000 0.00000 2.10057 A63 2.07603 -0.00000 0.00000 0.00000 0.00000 2.07603 A64 2.08724 -0.00000 0.00000 -0.00000 0.00000 2.08724 A65 2.10263 -0.00000 0.00000 0.00000 0.00000 2.10263 A66 2.09331 0.00000 -0.00000 0.00000 -0.00000 2.09331 A67 2.09969 0.00000 -0.00001 0.00001 0.00000 2.09969 A68 2.09100 -0.00000 0.00000 -0.00001 -0.00000 2.09099 A69 2.09249 -0.00000 0.00000 -0.00000 0.00000 2.09250 A70 2.08765 -0.00000 0.00000 -0.00000 0.00000 2.08766 A71 2.09284 0.00000 -0.00000 0.00000 -0.00000 2.09284 A72 2.10269 0.00000 -0.00000 0.00000 0.00000 2.10269 A73 2.10590 -0.00000 -0.00000 -0.00000 -0.00000 2.10590 A74 2.07796 0.00000 -0.00000 0.00000 -0.00000 2.07796 A75 2.09932 -0.00000 0.00000 0.00000 0.00000 2.09933 A76 3.14154 -0.00000 -0.00000 -0.00003 -0.00003 3.14151 A77 3.14113 0.00003 0.00003 0.00058 0.00061 3.14174 D1 0.00910 -0.00000 -0.00001 -0.00002 -0.00003 0.00907 D2 3.13826 -0.00000 0.00000 -0.00002 -0.00002 3.13824 D3 -0.01029 0.00000 0.00000 0.00003 0.00003 -0.01026 D4 3.12709 0.00000 0.00001 0.00003 0.00004 3.12713 D5 -0.89507 0.00000 0.00007 0.00008 0.00014 -0.89492 D6 1.65013 -0.00000 0.00007 0.00005 0.00012 1.65025 D7 2.86979 0.00000 0.00005 0.00008 0.00013 2.86993 D8 -0.00685 -0.00001 -0.00001 -0.00005 -0.00006 -0.00691 D9 3.13444 -0.00000 -0.00000 -0.00003 -0.00003 3.13441 D10 0.00567 0.00001 0.00002 0.00009 0.00011 0.00578 D11 -3.13006 -0.00000 0.00000 -0.00001 -0.00001 -3.13007 D12 -0.00123 0.00001 0.00002 0.00007 0.00009 -0.00115 D13 3.13386 0.00000 -0.00004 0.00005 0.00002 3.13388 D14 0.00511 0.00000 -0.00001 -0.00001 -0.00002 0.00509 D15 -3.13620 -0.00000 -0.00001 -0.00003 -0.00004 -3.13624 D16 -0.00298 -0.00001 -0.00003 -0.00010 -0.00013 -0.00311 D17 3.13305 -0.00000 -0.00001 -0.00000 -0.00002 3.13303 D18 -3.13720 -0.00001 0.00004 -0.00009 -0.00005 -3.13725 D19 -0.00118 0.00000 0.00005 0.00001 0.00006 -0.00111 D20 -0.83287 0.00000 -0.00005 -0.00006 -0.00011 -0.83298 D21 -2.98533 0.00000 -0.00006 -0.00006 -0.00012 -2.98545 D22 1.22076 -0.00000 -0.00006 -0.00008 -0.00013 1.22063 D23 2.30069 -0.00000 -0.00012 -0.00007 -0.00020 2.30049 D24 0.14823 -0.00000 -0.00013 -0.00008 -0.00020 0.14802 D25 -1.92886 -0.00000 -0.00013 -0.00009 -0.00022 -1.92908 D26 -0.00518 0.00000 0.00001 0.00001 0.00002 -0.00516 D27 -3.13507 0.00000 -0.00000 0.00001 0.00001 -3.13507 D28 -0.00310 0.00000 -0.00000 0.00001 0.00001 -0.00309 D29 -3.13759 -0.00000 -0.00001 -0.00000 -0.00001 -3.13761 D30 1.20427 0.00000 -0.00001 -0.00003 -0.00004 1.20423 D31 -1.29874 0.00000 -0.00001 -0.00001 -0.00001 -1.29876 D32 -2.60244 -0.00000 -0.00000 -0.00002 -0.00002 -2.60246 D33 -2.97051 0.00000 -0.00001 -0.00002 -0.00003 -2.97053 D34 0.80966 0.00000 -0.00000 0.00000 -0.00000 0.80966 D35 -0.49403 -0.00000 0.00000 -0.00001 -0.00001 -0.49404 D36 -0.86788 0.00000 -0.00001 -0.00002 -0.00003 -0.86791 D37 2.91228 0.00000 -0.00000 -0.00000 -0.00000 2.91228 D38 1.60859 -0.00000 0.00001 -0.00002 -0.00001 1.60858 D39 -0.04139 0.00000 -0.00002 0.00006 0.00004 -0.04135 D40 -2.56075 -0.00000 0.00002 -0.00003 -0.00001 -2.56076 D41 2.45223 0.00000 -0.00003 0.00005 0.00002 2.45225 D42 -0.06714 -0.00000 0.00001 -0.00004 -0.00003 -0.06717 D43 0.07425 -0.00000 0.00004 -0.00001 0.00003 0.07428 D44 2.66746 -0.00000 0.00002 -0.00001 0.00001 2.66747 D45 -2.39438 -0.00000 0.00003 -0.00002 0.00001 -2.39437 D46 0.19883 -0.00000 0.00001 -0.00002 -0.00001 0.19882 D47 -2.87550 -0.00000 0.00008 -0.00012 -0.00004 -2.87554 D48 0.28078 -0.00000 0.00007 -0.00009 -0.00002 0.28076 D49 -0.28700 0.00000 0.00003 -0.00003 0.00001 -0.28700 D50 2.86928 0.00000 0.00003 -0.00000 0.00003 2.86931 D51 2.29165 0.00000 0.00009 -0.00012 -0.00003 2.29162 D52 -0.83525 0.00000 0.00008 -0.00009 -0.00001 -0.83526 D53 0.07284 0.00000 -0.00009 0.00015 0.00006 0.07291 D54 3.07188 0.00000 -0.00008 0.00014 0.00006 3.07195 D55 -2.47354 -0.00000 -0.00004 0.00006 0.00002 -2.47352 D56 0.52550 0.00000 -0.00003 0.00005 0.00002 0.52552 D57 1.24179 0.00000 -0.00010 0.00015 0.00006 1.24185 D58 -2.04235 0.00000 -0.00009 0.00014 0.00006 -2.04230 D59 -0.20307 0.00000 -0.00004 0.00006 0.00002 -0.20305 D60 -2.55661 0.00000 -0.00004 0.00005 0.00001 -2.55659 D61 2.32305 -0.00000 0.00002 -0.00003 -0.00002 2.32303 D62 -0.03049 -0.00000 0.00002 -0.00005 -0.00003 -0.03051 D63 3.13486 -0.00000 -0.00001 0.00001 -0.00001 3.13485 D64 -0.20877 -0.00000 -0.00001 0.00001 0.00001 -0.20877 D65 -0.02153 -0.00000 -0.00001 -0.00002 -0.00003 -0.02156 D66 2.91803 0.00000 -0.00000 -0.00001 -0.00001 2.91801 D67 -2.83058 0.00000 -0.00002 0.00000 -0.00002 -2.83060 D68 0.51551 -0.00000 -0.00003 -0.00004 -0.00008 0.51544 D69 0.50889 -0.00000 -0.00002 -0.00001 -0.00003 0.50886 D70 -2.42821 -0.00000 -0.00004 -0.00005 -0.00009 -2.42830 D71 -0.27326 -0.00000 0.00003 0.00003 0.00005 -0.27321 D72 2.64843 0.00000 0.00005 0.00007 0.00011 2.64854 D73 2.73964 0.00000 0.00001 -0.00006 -0.00005 2.73959 D74 -0.25349 -0.00000 0.00000 -0.00005 -0.00005 -0.25354 D75 -0.12391 0.00000 -0.00006 -0.00011 -0.00017 -0.12408 D76 3.00456 0.00000 -0.00005 -0.00011 -0.00016 3.00440 D77 1.19500 -0.00000 -0.00003 -0.00014 -0.00017 1.19483 D78 -1.95972 -0.00000 -0.00002 -0.00014 -0.00016 -1.95988 D79 -2.73953 -0.00000 -0.00004 -0.00012 -0.00015 -2.73968 D80 0.38894 -0.00000 -0.00003 -0.00012 -0.00014 0.38879 D81 0.00990 -0.00000 -0.00000 -0.00003 -0.00003 0.00987 D82 -3.13942 -0.00000 0.00000 -0.00001 -0.00001 -3.13942 D83 -3.12703 -0.00000 -0.00001 -0.00003 -0.00003 -3.12707 D84 0.00684 -0.00000 -0.00000 -0.00001 -0.00001 0.00683 D85 -3.01867 -0.00000 -0.00005 -0.00010 -0.00015 -3.01882 D86 0.12383 -0.00000 -0.00005 -0.00010 -0.00015 0.12368 D87 0.13097 -0.00000 -0.00006 -0.00012 -0.00018 0.13079 D88 -3.00972 -0.00000 -0.00006 -0.00012 -0.00017 -3.00989 D89 -3.13358 -0.00000 -0.00000 -0.00000 -0.00000 -3.13359 D90 0.01682 -0.00000 -0.00001 -0.00001 -0.00002 0.01680 D91 0.00711 -0.00000 -0.00001 -0.00000 -0.00001 0.00710 D92 -3.12567 -0.00000 -0.00001 -0.00002 -0.00003 -3.12570 D93 3.13510 0.00000 0.00000 0.00000 0.00000 3.13510 D94 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D95 -0.00561 0.00000 0.00000 0.00000 0.00001 -0.00560 D96 3.13737 0.00000 0.00000 0.00000 0.00001 3.13737 D97 -0.00367 0.00000 0.00000 0.00001 0.00001 -0.00366 D98 -3.14095 -0.00000 0.00000 -0.00001 -0.00001 -3.14096 D99 3.12923 0.00000 0.00001 0.00002 0.00003 3.12926 D100 -0.00805 0.00000 0.00000 0.00000 0.00001 -0.00804 D101 -0.00133 -0.00000 0.00000 -0.00001 -0.00001 -0.00135 D102 -3.14052 -0.00000 -0.00000 -0.00003 -0.00003 -3.14055 D103 3.13597 -0.00000 0.00000 0.00000 0.00001 3.13597 D104 -0.00322 -0.00000 0.00000 -0.00001 -0.00001 -0.00323 D105 0.00281 0.00000 -0.00000 0.00001 0.00001 0.00282 D106 -3.14010 0.00000 -0.00000 0.00000 -0.00000 -3.14010 D107 -3.14119 0.00000 0.00000 0.00003 0.00003 -3.14117 D108 -0.00092 0.00000 0.00000 0.00001 0.00001 -0.00090 D109 0.00071 -0.00000 -0.00000 -0.00001 -0.00001 0.00070 D110 3.14090 -0.00000 -0.00000 -0.00001 -0.00001 3.14089 D111 -3.13956 0.00000 -0.00000 0.00000 0.00000 -3.13955 D112 0.00063 0.00000 -0.00000 0.00000 0.00000 0.00064 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001280 0.000006 NO RMS Displacement 0.000238 0.000004 NO Predicted change in Energy=-1.715893D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.616834 5.312968 7.284066 2 9 0 -1.113609 7.943231 3.831493 3 9 0 3.891448 9.618189 3.870807 4 8 0 3.105505 5.627729 4.901381 5 1 0 3.254664 5.388100 3.965052 6 7 0 5.273405 7.439542 0.956023 7 7 0 4.362769 6.039312 2.465132 8 7 0 4.956447 7.080166 3.087881 9 7 0 2.048556 7.544040 8.478270 10 7 0 -0.372303 9.400447 15.458124 11 6 0 4.576028 6.301107 1.188096 12 6 0 5.490800 7.904076 2.174344 13 6 0 4.935291 7.172115 4.539598 14 6 0 3.532212 6.929719 5.061283 15 6 0 2.417129 8.010363 4.922079 16 6 0 1.059380 7.520071 4.584434 17 6 0 0.116239 8.375907 4.147495 18 6 0 0.350144 9.806753 4.256733 19 6 0 1.639276 10.186394 4.202331 20 6 0 2.662963 9.349413 4.360401 21 6 0 3.065204 7.581894 6.293793 22 6 0 2.282027 6.923156 7.359793 23 6 0 0.983989 5.532408 8.862063 24 6 0 1.312960 6.768480 9.347525 25 6 0 0.950554 7.317951 10.667653 26 6 0 0.332072 6.522696 11.641598 27 6 0 -0.011815 7.053621 12.874475 28 6 0 0.266166 8.397883 13.150180 29 6 0 0.888649 9.201517 12.189029 30 6 0 1.226822 8.660064 10.957831 31 6 0 -0.087565 8.953325 14.428636 32 1 0 4.215610 5.648640 0.406121 33 1 0 6.012264 8.811996 2.440679 34 1 0 0.827100 6.469200 4.704965 35 1 0 -0.476544 10.444556 4.564254 36 1 0 3.693248 8.373728 6.689860 37 1 0 0.409526 4.748882 9.334021 38 1 0 0.122422 5.477221 11.443336 39 1 0 -0.489649 6.434901 13.625524 40 1 0 1.102191 10.241332 12.409807 41 1 0 1.708634 9.272761 10.205309 42 1 0 5.320358 8.148477 4.822933 43 1 0 5.577600 6.391670 4.956591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127754 0.000000 3 F 5.946355 5.278032 0.000000 4 O 2.827084 4.930226 4.195660 0.000000 5 H 3.701890 5.062445 4.278788 0.977948 0.000000 6 N 7.611633 7.022533 3.892592 4.852660 4.163891 7 N 5.593734 5.956724 3.873813 2.772259 1.975280 8 N 5.646590 6.176036 2.861600 2.970580 2.555109 9 N 2.567136 5.634818 5.378388 4.193271 5.145086 10 N 9.353040 11.741020 12.348801 11.737689 12.702146 11 C 6.847927 6.485067 4.320720 4.050230 3.207970 12 C 6.915975 6.809251 2.893803 4.278799 3.812751 13 C 4.690490 6.138829 2.742292 2.421597 2.517403 14 C 3.350122 4.911542 2.962120 1.379429 1.911895 15 C 3.673608 3.695943 2.421548 2.480168 2.914383 16 C 3.531299 2.338347 3.596105 2.805003 3.122212 17 C 4.633731 1.341489 3.983971 4.129956 4.337049 18 C 5.564472 2.407512 3.567258 5.046962 5.295829 19 C 5.766097 3.570389 2.346283 4.839413 5.068472 20 C 5.092651 4.064430 1.349488 3.786745 4.024725 21 C 2.868178 4.863740 3.271091 2.399833 3.204944 22 C 1.743824 5.001980 4.693235 2.898281 3.850543 23 C 1.714270 5.959750 7.075278 4.494098 5.399769 24 C 2.543367 6.139616 6.690581 4.927750 5.886143 25 C 3.989052 7.168321 7.754809 6.383615 7.345618 26 C 4.701290 8.068807 9.090458 7.343256 8.292056 27 C 6.077420 9.153189 10.142904 8.678771 9.634400 28 C 6.764044 9.431247 10.036861 9.153048 10.117138 29 C 6.301565 8.685662 8.853430 8.414049 9.368776 30 C 4.985148 7.534996 7.631785 7.028875 7.982283 31 C 8.197686 10.694508 11.302316 10.584133 11.548503 32 H 7.360194 6.737870 5.278868 4.630350 3.695577 33 H 7.417642 7.312126 2.681991 4.964259 4.653078 34 H 2.934675 2.588836 4.472380 2.436756 2.758499 35 H 6.173557 2.683173 4.499234 6.012200 6.312584 36 H 3.746042 5.609053 3.087884 3.329355 4.065822 37 H 2.445015 6.542295 8.104359 5.262031 6.109766 38 H 4.422643 8.096242 9.417875 7.191565 8.108244 39 H 6.775698 9.929120 11.157142 9.470339 10.413471 40 H 7.129295 9.153061 9.004598 9.037425 9.975013 41 H 4.921589 7.096353 6.708942 6.585526 7.511431 42 H 5.273840 6.513142 2.260173 3.356471 3.552849 43 H 4.718942 6.960278 3.799008 2.588032 2.717781 6 7 8 9 10 6 N 0.000000 7 N 2.251069 0.000000 8 N 2.185048 1.350425 0.000000 9 N 8.185034 6.616465 6.142256 0.000000 10 N 15.685346 14.231512 13.667559 7.617424 0.000000 11 C 1.355074 1.320924 2.088262 7.815346 15.418352 12 C 1.321877 2.198717 1.341235 7.191533 14.597051 13 C 3.609411 2.431961 1.454779 4.897418 12.343023 14 C 4.488300 2.867516 2.438319 3.775503 11.377346 15 C 4.920747 3.702315 3.267672 3.605523 10.987334 16 C 5.561462 4.194814 4.197657 4.017587 11.127563 17 C 6.136663 5.130598 5.121459 4.814713 11.367439 18 C 6.382544 5.788316 5.478916 5.081913 11.232015 19 C 5.593800 5.256763 4.679132 5.043134 11.461109 20 C 4.695935 4.175901 3.468265 4.538030 11.505429 21 C 5.778253 4.326878 3.755849 2.409761 9.955327 22 C 7.086837 5.391509 5.042460 1.300383 8.874987 23 C 9.194657 7.252160 7.177545 2.308086 7.765904 24 C 9.303373 7.563091 7.249503 1.377751 6.863437 25 C 10.630972 8.975492 8.576517 2.459699 5.388446 26 C 11.808424 10.034325 9.739696 3.741136 4.831508 27 C 13.043465 11.336676 10.975507 4.879780 3.508957 28 C 13.216971 11.683974 11.179668 5.072741 2.596031 29 C 12.186511 10.799222 10.192055 4.226387 3.509495 30 C 10.858207 9.424883 8.851118 2.840594 4.833012 31 C 14.578850 13.092837 12.552430 6.477342 1.157945 32 H 2.151430 2.100907 3.128889 8.570196 16.176767 33 H 2.152614 3.226331 2.129050 7.332885 14.510784 34 H 5.896249 4.207446 4.476577 4.109145 11.209871 35 H 7.423703 6.872513 6.558673 5.487134 10.944287 36 H 6.020506 4.872995 4.030288 2.567451 9.719326 37 H 10.054244 8.029631 8.069922 3.351364 7.730002 38 H 11.847661 9.945081 9.785237 4.095528 5.635155 39 H 13.954868 12.176074 11.879320 5.845245 3.488073 40 H 12.507527 11.277628 10.571025 4.860862 3.489047 41 H 10.080554 8.798292 8.124871 2.467120 5.651430 42 H 3.931640 3.305266 2.069813 4.942825 12.127699 43 H 4.146699 2.794161 2.086129 5.117064 12.439304 11 12 13 14 15 11 C 0.000000 12 C 2.092607 0.000000 13 C 3.481421 2.537475 0.000000 14 C 4.060331 3.622134 1.516424 0.000000 15 C 4.639507 4.124172 2.681434 1.559031 0.000000 16 C 5.038631 5.059000 3.891757 2.586658 1.482523 17 C 5.740432 5.744724 4.982582 3.820385 2.455137 18 C 6.290007 5.863691 5.295744 4.364651 2.818179 19 C 5.727615 4.914869 4.479212 3.863539 2.420373 20 C 4.797448 3.855452 3.152176 2.664911 1.472743 21 C 5.476418 4.791365 2.596602 1.470547 1.576447 22 C 6.613564 6.176350 3.880114 2.616515 2.672587 23 C 8.507844 8.406054 6.081540 4.784542 4.870074 24 C 8.800133 8.378451 6.033272 4.829383 4.727159 25 C 10.200001 9.648505 7.311118 6.184420 5.970083 26 C 11.284324 10.869663 8.488214 7.328512 7.191144 27 C 12.577203 12.062124 9.693197 8.580293 8.369930 28 C 12.886537 12.165920 9.871442 8.846062 8.513428 29 C 11.959501 11.097615 8.888620 7.934371 7.520881 30 C 10.593846 9.792990 7.560453 6.563397 6.186214 31 C 14.286192 13.505064 11.233649 10.244270 9.876098 32 H 1.080324 3.136832 4.463692 4.876344 5.404271 33 H 3.152190 1.080360 2.873072 4.069545 4.441279 34 H 5.143061 5.496636 4.171171 2.767069 2.224975 35 H 7.354937 6.911940 6.324353 5.354554 3.798247 36 H 5.945121 4.882791 2.758654 2.182512 2.210332 37 H 9.280369 9.329286 7.024322 5.723941 5.842342 38 H 11.210859 10.982865 8.584753 7.380177 7.362695 39 H 13.430138 13.002067 10.607898 9.474514 9.310284 40 H 12.390308 11.379251 9.276473 8.418586 7.922901 41 H 9.917802 8.981897 6.850132 5.939383 5.477968 42 H 4.144737 2.665296 1.087124 2.177074 2.908203 43 H 3.900372 3.167933 1.093408 2.117563 3.551047 16 17 18 19 20 16 C 0.000000 17 C 1.346434 0.000000 18 C 2.416468 1.453947 0.000000 19 C 2.755278 2.366539 1.344972 0.000000 20 C 2.442983 2.734748 2.359881 1.331712 0.000000 21 C 2.636108 3.732753 4.058468 3.631929 2.650269 22 C 3.090921 4.137630 4.655779 4.586002 3.876620 23 C 4.717478 5.573655 6.315128 6.618314 6.136240 24 C 4.828688 5.572815 6.006186 6.185599 5.775390 25 C 6.087549 6.657913 6.903225 7.106524 6.844020 26 C 7.164307 7.722859 8.082177 8.394888 8.151025 27 C 8.371966 8.827514 9.054072 9.367307 9.214909 28 C 8.647066 9.003960 9.004741 9.227579 9.160255 29 C 7.790140 8.120622 7.973557 8.082126 8.028541 30 C 6.476713 6.906143 6.854792 6.938053 6.787030 31 C 10.013892 10.299360 10.217022 10.444126 10.444695 32 H 5.560786 6.183907 6.859952 6.452900 5.634072 33 H 5.549398 6.153577 6.028864 4.910745 3.897688 34 H 1.082964 2.109889 3.401126 3.837942 3.432892 35 H 3.303344 2.191891 1.088474 2.162020 3.331276 36 H 3.478335 4.388465 4.376073 3.700319 2.727605 37 H 5.537181 6.335722 7.166898 7.577141 7.140011 38 H 7.217733 7.850587 8.393090 8.769795 8.462635 39 H 9.236796 9.693690 9.992441 10.363521 10.211554 40 H 8.285142 8.527468 8.199211 8.225214 8.247695 41 H 5.923486 6.327493 6.125046 6.072502 5.922800 42 H 4.313666 5.252694 5.270056 4.253071 2.952614 43 H 4.671842 5.866712 6.283223 5.520801 4.195093 21 22 23 24 25 21 C 0.000000 22 C 1.477720 0.000000 23 C 3.889455 2.424025 0.000000 24 C 3.613486 2.216776 1.368126 0.000000 25 C 4.865394 3.587564 2.539573 1.475125 0.000000 26 C 6.098436 4.721922 3.021833 2.507054 1.401257 27 C 7.283714 5.974149 4.405129 3.778321 2.422001 28 C 7.450536 6.306116 5.207126 4.267425 2.792416 29 C 6.489559 5.518510 4.953802 3.764818 2.422032 30 C 5.127899 4.132334 3.772723 2.485677 1.400640 31 C 8.831560 7.726908 6.621000 5.705498 4.230501 32 H 6.302824 7.329167 9.053168 9.467213 10.897074 33 H 5.004479 6.456010 8.790531 8.600229 9.774261 34 H 2.961685 3.061209 4.264230 4.677499 6.024057 35 H 4.871357 5.274942 6.688312 6.292498 7.004551 36 H 1.085499 2.131786 4.486830 3.912260 4.945692 37 H 4.931691 3.483003 1.080123 2.212499 2.944724 38 H 6.293442 4.840450 2.721822 2.734439 2.162354 39 H 8.228417 6.868767 5.067214 4.654240 3.406312 40 H 6.952097 6.156700 5.896984 4.634943 3.406502 41 H 4.472054 3.734485 4.039759 2.676522 2.147028 42 H 2.751393 4.143492 6.477846 6.199642 7.344774 43 H 3.084944 4.113230 6.090346 6.132654 7.408359 26 27 28 29 30 26 C 0.000000 27 C 1.385686 0.000000 28 C 2.407591 1.400117 0.000000 29 C 2.790259 2.427783 1.398973 0.000000 30 C 2.415876 2.790771 2.407902 1.386860 0.000000 31 C 3.721779 2.455612 1.438086 2.455695 3.722917 32 H 11.919806 13.240277 13.622316 12.748667 11.372779 33 H 11.052710 12.175612 12.160697 11.019686 9.770641 34 H 6.954480 8.233239 8.680791 7.967469 6.637620 35 H 8.131644 8.987445 8.857687 7.845131 6.853006 36 H 6.264465 7.329368 7.313085 6.228312 4.937694 37 H 2.911584 4.245487 5.281934 5.310988 4.313012 38 H 1.084564 2.133358 3.385889 3.874732 3.403807 39 H 2.149162 1.084073 2.156503 3.408429 3.874817 40 H 3.874466 3.408581 2.155318 1.084231 2.150390 41 H 3.394216 3.874141 3.393876 2.147695 1.083434 42 H 8.603508 9.718956 9.744234 8.660733 7.392951 43 H 8.498356 9.714558 9.968507 9.065852 7.751759 31 32 33 34 35 31 C 0.000000 32 H 15.035598 0.000000 33 H 13.451358 4.168239 0.000000 34 H 10.077563 5.534923 6.123856 0.000000 35 H 9.984043 7.893491 7.019933 4.186018 0.000000 36 H 8.632447 6.869086 4.860603 3.972637 5.117978 37 H 6.624164 9.746961 9.768201 4.956009 7.481744 38 H 4.586874 11.773007 11.263162 6.847353 8.506171 39 H 2.673784 14.053835 13.153943 9.017282 9.908789 40 H 2.673977 13.224019 11.204256 8.583080 8.005399 41 H 4.600529 10.744452 8.889489 6.236252 6.161948 42 H 11.052735 5.194024 2.567903 4.798255 6.240430 43 H 11.330306 4.807690 3.518057 4.757791 7.296060 36 37 38 39 40 36 H 0.000000 37 H 5.560029 0.000000 38 H 6.613327 2.249915 0.000000 39 H 8.328211 4.697677 2.460432 0.000000 40 H 6.551284 6.333029 4.958908 4.301260 0.000000 41 H 4.135859 4.786679 4.295917 4.958202 2.483086 42 H 2.486693 7.484881 8.830849 10.685417 8.929369 43 H 3.237833 6.969193 8.524849 10.581294 9.507872 41 42 43 41 H 0.000000 42 H 6.578642 0.000000 43 H 7.128719 1.780565 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): 0.3272068 0.0637428 0.0618362 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 2865.8888663567 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000182 0.000084 -0.000053 Rot= 1.000000 -0.000002 -0.000003 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3264 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2009 1918. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195381 A.U. after 6 cycles NFock= 6 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 -0.000003806 -0.000005648 0.000000706 2 9 0.000006934 0.000005806 0.000001436 3 9 0.000004547 0.000001618 -0.000000964 4 8 -0.000001281 -0.000009443 -0.000007990 5 1 -0.000000483 0.000005964 0.000011641 6 7 0.000010847 0.000011158 -0.000004112 7 7 -0.000003682 -0.000004266 -0.000003830 8 7 0.000002141 0.000007200 -0.000002347 9 7 0.000001604 0.000003589 -0.000001181 10 7 -0.000006244 0.000001620 0.000005766 11 6 -0.000002117 0.000002057 0.000011106 12 6 -0.000007226 0.000002677 -0.000012810 13 6 0.000008830 -0.000002076 -0.000002447 14 6 -0.000012241 0.000010612 0.000005399 15 6 0.000010903 -0.000005113 -0.000016843 16 6 0.000001312 0.000007428 0.000002394 17 6 -0.000015019 -0.000009540 -0.000000966 18 6 0.000001146 0.000004654 0.000003912 19 6 0.000006376 0.000013135 -0.000003066 20 6 -0.000012302 -0.000010170 0.000010732 21 6 0.000005236 -0.000001643 0.000003298 22 6 0.000001679 0.000006277 -0.000000863 23 6 0.000000565 -0.000005627 -0.000005758 24 6 -0.000001412 -0.000003111 0.000003326 25 6 -0.000000026 -0.000004205 -0.000002372 26 6 -0.000001193 -0.000007590 -0.000000607 27 6 -0.000003039 -0.000006292 0.000004552 28 6 -0.000004544 0.000001290 0.000001531 29 6 0.000002646 0.000002865 -0.000002833 30 6 0.000002468 0.000004798 0.000004512 31 6 0.000013159 -0.000014605 -0.000007421 32 1 -0.000000445 0.000003343 0.000002119 33 1 -0.000000750 -0.000000561 0.000002956 34 1 0.000001548 0.000001833 -0.000001108 35 1 -0.000001843 -0.000001785 0.000001281 36 1 -0.000001722 -0.000001969 0.000000243 37 1 0.000001403 0.000001226 -0.000000481 38 1 -0.000000104 0.000000965 0.000000517 39 1 0.000000774 -0.000002908 -0.000001963 40 1 0.000000248 -0.000003642 0.000000627 41 1 -0.000000698 -0.000002383 0.000002498 42 1 -0.000000112 -0.000000729 0.000000696 43 1 -0.000004073 0.000003190 -0.000001286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016843 RMS 0.000005637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013368 RMS 0.000002829 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= -1.51D-08 DEPred=-1.72D-08 R= 8.83D-01 Trust test= 8.83D-01 RLast= 1.00D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00135 0.00274 0.00892 0.01070 0.01146 Eigenvalues --- 0.01359 0.01447 0.01544 0.01706 0.01786 Eigenvalues --- 0.01794 0.01817 0.01871 0.02021 0.02090 Eigenvalues --- 0.02094 0.02131 0.02146 0.02153 0.02182 Eigenvalues --- 0.02182 0.02206 0.02211 0.02214 0.02328 Eigenvalues --- 0.02388 0.02407 0.02497 0.02514 0.02541 Eigenvalues --- 0.02617 0.02686 0.02934 0.03470 0.03847 Eigenvalues --- 0.04708 0.05726 0.05914 0.06534 0.06960 Eigenvalues --- 0.08348 0.09003 0.09190 0.10776 0.12464 Eigenvalues --- 0.12820 0.15237 0.15811 0.15982 0.15990 Eigenvalues --- 0.16000 0.16001 0.16007 0.16057 0.16125 Eigenvalues --- 0.16324 0.17314 0.17769 0.20371 0.21064 Eigenvalues --- 0.21999 0.22374 0.22786 0.23123 0.23463 Eigenvalues --- 0.23686 0.24067 0.24273 0.24616 0.24699 Eigenvalues --- 0.25000 0.25125 0.25927 0.26111 0.26986 Eigenvalues --- 0.29310 0.30127 0.30495 0.31132 0.33021 Eigenvalues --- 0.33389 0.34175 0.34358 0.34633 0.34942 Eigenvalues --- 0.35032 0.35171 0.35243 0.35293 0.35403 Eigenvalues --- 0.35438 0.35555 0.35586 0.35699 0.35782 Eigenvalues --- 0.35939 0.35985 0.38101 0.39966 0.41906 Eigenvalues --- 0.42498 0.43400 0.45255 0.45780 0.46458 Eigenvalues --- 0.47096 0.47818 0.47930 0.48602 0.50202 Eigenvalues --- 0.50992 0.51464 0.51851 0.52121 0.54783 Eigenvalues --- 0.55164 0.55476 0.57402 0.58531 0.61221 Eigenvalues --- 0.64196 0.69176 1.30318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.46186888D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.38497 -0.41211 0.02714 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017734 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 3.29535 0.00001 -0.00000 0.00001 0.00001 3.29536 R2 3.23950 -0.00000 -0.00000 -0.00001 -0.00001 3.23949 R3 2.53505 -0.00001 -0.00001 -0.00001 -0.00002 2.53503 R4 2.55016 0.00000 0.00001 0.00001 0.00002 2.55018 R5 1.84805 -0.00001 0.00000 -0.00001 -0.00001 1.84805 R6 2.60674 0.00001 -0.00000 0.00001 0.00001 2.60675 R7 2.56072 0.00001 -0.00000 0.00001 0.00001 2.56073 R8 2.49799 -0.00001 -0.00000 -0.00001 -0.00001 2.49797 R9 2.55193 -0.00000 0.00001 0.00001 0.00001 2.55195 R10 2.49618 -0.00001 -0.00000 -0.00001 -0.00001 2.49618 R11 2.53457 0.00000 0.00000 0.00001 0.00001 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 -0.00000 2.74913 R13 2.45737 0.00000 -0.00000 0.00000 0.00000 2.45737 R14 2.60357 0.00000 0.00000 0.00001 0.00001 2.60358 R15 2.18820 0.00001 0.00000 0.00000 0.00000 2.18820 R16 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R18 2.86563 0.00001 0.00001 0.00002 0.00002 2.86565 R19 2.05437 -0.00000 -0.00000 -0.00000 -0.00000 2.05436 R20 2.06624 -0.00000 -0.00000 -0.00001 -0.00001 2.06623 R21 2.94614 -0.00001 -0.00000 -0.00004 -0.00004 2.94610 R22 2.77893 -0.00000 -0.00000 -0.00000 -0.00001 2.77892 R23 2.80156 -0.00000 -0.00000 0.00000 0.00000 2.80157 R24 2.78308 -0.00001 -0.00001 -0.00001 -0.00002 2.78306 R25 2.97905 0.00000 0.00001 0.00003 0.00003 2.97909 R26 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04650 R28 2.74756 0.00001 0.00000 0.00002 0.00002 2.74758 R29 2.54163 0.00001 0.00000 -0.00000 0.00000 2.54163 R30 2.05692 -0.00000 0.00000 -0.00000 0.00000 2.05692 R31 2.51657 0.00000 0.00000 -0.00000 0.00000 2.51657 R32 2.79249 0.00000 -0.00000 -0.00000 -0.00000 2.79248 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00001 2.05129 R34 2.58538 0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04114 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78758 0.00000 -0.00000 0.00000 0.00000 2.78758 R37 2.64799 0.00000 0.00000 0.00000 0.00001 2.64800 R38 2.64683 0.00001 0.00001 0.00001 0.00002 2.64684 R39 2.61857 0.00000 -0.00000 -0.00000 -0.00001 2.61856 R40 2.04953 -0.00000 -0.00000 -0.00001 -0.00001 2.04952 R41 2.64584 0.00000 0.00000 0.00000 0.00001 2.64585 R42 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 0.00000 0.00000 0.00000 0.00001 2.64368 R44 2.71759 -0.00001 -0.00000 -0.00001 -0.00002 2.71757 R45 2.62079 -0.00000 -0.00001 -0.00001 -0.00001 2.62077 R46 2.04890 -0.00000 0.00000 -0.00000 0.00000 2.04890 R47 2.04739 -0.00000 -0.00000 -0.00000 -0.00001 2.04739 A1 1.55344 0.00000 0.00001 -0.00000 0.00000 1.55345 A2 1.87034 -0.00000 0.00000 -0.00001 -0.00001 1.87033 A3 1.79469 -0.00001 0.00001 -0.00000 0.00001 1.79470 A4 1.79476 -0.00001 0.00000 -0.00000 0.00000 1.79476 A5 1.91189 0.00000 -0.00000 -0.00000 -0.00000 1.91189 A6 2.09729 -0.00000 -0.00001 -0.00001 -0.00002 2.09726 A7 2.27398 0.00000 0.00001 0.00002 0.00003 2.27401 A8 1.94954 -0.00000 0.00000 -0.00000 -0.00000 1.94954 A9 1.99892 0.00001 -0.00001 0.00000 -0.00000 1.99892 A10 2.15931 -0.00000 0.00001 0.00001 0.00001 2.15933 A11 2.12495 -0.00001 -0.00000 -0.00001 -0.00001 2.12494 A12 1.92449 0.00000 -0.00000 0.00000 -0.00000 1.92448 A13 2.21670 0.00000 0.00000 0.00001 0.00002 2.21672 A14 2.14198 -0.00000 -0.00000 -0.00001 -0.00001 2.14197 A15 1.92480 0.00001 -0.00001 0.00000 -0.00000 1.92479 A16 1.88777 -0.00000 0.00001 0.00001 0.00001 1.88778 A17 1.90383 0.00000 0.00000 0.00000 0.00001 1.90383 A18 1.96236 -0.00000 0.00000 -0.00001 -0.00000 1.96235 A19 1.87364 -0.00000 -0.00000 -0.00001 -0.00001 1.87363 A20 1.91089 0.00000 0.00000 -0.00000 0.00000 1.91090 A21 1.97927 0.00000 0.00000 0.00001 0.00001 1.97928 A22 2.00715 0.00000 -0.00000 0.00001 0.00001 2.00716 A23 2.00150 -0.00000 0.00000 -0.00001 -0.00001 2.00149 A24 2.11796 -0.00000 -0.00000 -0.00001 -0.00001 2.11794 A25 2.10747 -0.00000 -0.00000 -0.00001 -0.00002 2.10746 A26 2.03325 0.00000 0.00000 0.00003 0.00004 2.03329 A27 2.14706 0.00000 0.00001 0.00003 0.00004 2.14710 A28 1.94626 -0.00000 -0.00000 -0.00001 -0.00001 1.94625 A29 2.07691 -0.00000 -0.00001 -0.00002 -0.00003 2.07689 A30 2.10639 0.00000 -0.00000 -0.00002 -0.00003 2.10636 A31 2.10043 0.00000 -0.00000 0.00000 0.00000 2.10043 A32 2.08518 -0.00000 -0.00000 -0.00001 -0.00001 2.08517 A33 2.09748 -0.00000 0.00000 0.00001 0.00001 2.09749 A34 2.11018 0.00000 0.00001 0.00002 0.00003 2.11021 A35 2.07441 -0.00000 -0.00001 -0.00001 -0.00001 2.07440 A36 2.08112 -0.00000 -0.00000 -0.00001 -0.00001 2.08111 A37 2.01411 0.00000 0.00001 0.00000 0.00001 2.01412 A38 2.06655 -0.00000 -0.00001 -0.00002 -0.00002 2.06652 A39 2.18217 0.00000 0.00001 0.00002 0.00003 2.18220 A40 2.15865 -0.00001 -0.00001 -0.00001 -0.00002 2.15864 A41 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 A42 2.13121 -0.00000 -0.00000 -0.00000 -0.00001 2.13120 A43 2.08105 0.00001 0.00001 0.00000 0.00001 2.08106 A44 2.18367 0.00000 -0.00000 -0.00000 -0.00001 2.18367 A45 2.03262 0.00000 0.00000 0.00001 0.00002 2.03264 A46 2.13055 0.00000 0.00000 0.00000 0.00001 2.13056 A47 1.93593 -0.00000 0.00001 0.00001 0.00002 1.93594 A48 1.94831 -0.00000 -0.00000 -0.00001 -0.00001 1.94830 A49 1.99296 0.00000 -0.00000 0.00000 -0.00000 1.99296 A50 2.19255 -0.00000 -0.00000 -0.00000 -0.00000 2.19254 A51 2.09761 0.00000 0.00000 0.00000 0.00001 2.09762 A52 1.93212 0.00000 -0.00000 0.00000 -0.00000 1.93212 A53 2.10098 0.00000 0.00001 0.00001 0.00001 2.10100 A54 2.25007 -0.00000 -0.00000 -0.00001 -0.00001 2.25006 A55 1.99664 0.00000 0.00000 0.00000 0.00000 1.99664 A56 2.07844 0.00000 0.00000 0.00000 0.00000 2.07844 A57 2.20808 -0.00000 -0.00000 -0.00000 -0.00001 2.20808 A58 2.11654 -0.00000 -0.00000 -0.00000 -0.00000 2.11654 A59 2.08734 0.00000 0.00000 0.00000 0.00000 2.08734 A60 2.07931 0.00000 0.00000 0.00000 0.00000 2.07931 A61 2.10655 -0.00000 -0.00000 -0.00000 -0.00000 2.10655 A62 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A63 2.07603 -0.00000 0.00000 -0.00000 -0.00000 2.07603 A64 2.08724 -0.00000 -0.00000 -0.00000 -0.00000 2.08724 A65 2.10263 0.00000 0.00000 0.00000 0.00000 2.10263 A66 2.09331 0.00000 -0.00000 0.00000 0.00000 2.09331 A67 2.09969 0.00000 0.00000 0.00001 0.00001 2.09970 A68 2.09099 -0.00000 -0.00000 -0.00001 -0.00001 2.09099 A69 2.09250 -0.00000 0.00000 -0.00000 0.00000 2.09250 A70 2.08766 -0.00000 -0.00000 -0.00000 -0.00000 2.08765 A71 2.09284 0.00000 -0.00000 0.00000 0.00000 2.09284 A72 2.10269 0.00000 0.00000 0.00000 0.00000 2.10270 A73 2.10590 0.00000 -0.00000 0.00000 -0.00000 2.10590 A74 2.07796 0.00000 0.00000 -0.00000 -0.00000 2.07796 A75 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A76 3.14151 0.00000 -0.00001 -0.00000 -0.00001 3.14150 A77 3.14174 -0.00001 0.00025 -0.00047 -0.00022 3.14152 D1 0.00907 -0.00000 -0.00001 0.00000 -0.00001 0.00906 D2 3.13824 -0.00000 -0.00001 -0.00000 -0.00001 3.13822 D3 -0.01026 0.00000 0.00002 -0.00000 0.00001 -0.01025 D4 3.12713 0.00000 0.00001 0.00001 0.00002 3.12715 D5 -0.89492 0.00000 0.00004 0.00003 0.00008 -0.89485 D6 1.65025 -0.00000 0.00003 0.00004 0.00008 1.65033 D7 2.86993 0.00000 0.00004 0.00006 0.00010 2.87003 D8 -0.00691 -0.00000 -0.00003 -0.00004 -0.00006 -0.00697 D9 3.13441 -0.00000 -0.00001 -0.00002 -0.00003 3.13438 D10 0.00578 0.00000 0.00005 0.00007 0.00011 0.00589 D11 -3.13007 -0.00000 -0.00000 -0.00002 -0.00003 -3.13010 D12 -0.00115 0.00000 0.00004 0.00005 0.00008 -0.00106 D13 3.13388 0.00000 0.00001 0.00006 0.00008 3.13395 D14 0.00509 0.00000 -0.00001 -0.00001 -0.00001 0.00508 D15 -3.13624 -0.00000 -0.00002 -0.00002 -0.00004 -3.13628 D16 -0.00311 -0.00000 -0.00006 -0.00007 -0.00013 -0.00324 D17 3.13303 0.00000 -0.00001 0.00001 0.00000 3.13303 D18 -3.13725 -0.00000 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-0.86791 0.00000 -0.00001 0.00001 -0.00000 -0.86791 D37 2.91228 -0.00000 0.00000 -0.00001 -0.00001 2.91227 D38 1.60858 -0.00000 -0.00000 -0.00003 -0.00003 1.60855 D39 -0.04135 -0.00000 0.00002 0.00003 0.00005 -0.04130 D40 -2.56076 -0.00000 -0.00001 -0.00006 -0.00007 -2.56083 D41 2.45225 0.00000 0.00001 0.00005 0.00006 2.45231 D42 -0.06717 -0.00000 -0.00001 -0.00004 -0.00006 -0.06722 D43 0.07428 -0.00000 0.00001 -0.00003 -0.00002 0.07426 D44 2.66747 -0.00000 0.00000 -0.00003 -0.00002 2.66744 D45 -2.39437 -0.00000 0.00000 -0.00000 -0.00000 -2.39437 D46 0.19882 -0.00000 -0.00000 0.00000 -0.00000 0.19881 D47 -2.87554 -0.00000 -0.00003 -0.00014 -0.00016 -2.87571 D48 0.28076 -0.00000 -0.00002 -0.00013 -0.00015 0.28061 D49 -0.28700 0.00000 -0.00000 -0.00004 -0.00004 -0.28704 D50 2.86931 0.00000 0.00001 -0.00004 -0.00003 2.86927 D51 2.29162 -0.00000 -0.00002 -0.00014 -0.00017 2.29146 D52 -0.83526 -0.00000 -0.00002 -0.00014 -0.00016 -0.83542 D53 0.07291 0.00000 0.00003 0.00016 0.00019 0.07310 D54 3.07195 0.00000 0.00003 0.00015 0.00018 3.07213 D55 -2.47352 -0.00000 0.00001 0.00006 0.00007 -2.47345 D56 0.52552 -0.00000 0.00001 0.00005 0.00006 0.52558 D57 1.24185 0.00000 0.00003 0.00016 0.00019 1.24204 D58 -2.04230 0.00000 0.00003 0.00015 0.00019 -2.04211 D59 -0.20305 0.00000 0.00001 0.00007 0.00008 -0.20297 D60 -2.55659 0.00000 0.00001 0.00006 0.00007 -2.55652 D61 2.32303 -0.00000 -0.00001 -0.00004 -0.00005 2.32299 D62 -0.03051 -0.00000 -0.00001 -0.00004 -0.00006 -0.03057 D63 3.13485 -0.00000 -0.00000 -0.00001 -0.00001 3.13484 D64 -0.20877 0.00000 0.00000 0.00002 0.00002 -0.20874 D65 -0.02156 0.00000 -0.00001 -0.00001 -0.00002 -0.02158 D66 2.91801 0.00000 -0.00000 0.00002 0.00001 2.91802 D67 -2.83060 0.00000 -0.00000 0.00003 0.00003 -2.83056 D68 0.51544 -0.00000 -0.00002 0.00001 -0.00001 0.51542 D69 0.50886 -0.00000 -0.00001 0.00000 -0.00000 0.50885 D70 -2.42830 -0.00000 -0.00003 -0.00002 -0.00005 -2.42835 D71 -0.27321 -0.00000 0.00002 0.00000 0.00002 -0.27319 D72 2.64854 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-3.13359 D90 0.01680 -0.00000 -0.00001 -0.00001 -0.00001 0.01679 D91 0.00710 0.00000 -0.00000 -0.00000 -0.00000 0.00709 D92 -3.12570 -0.00000 -0.00001 -0.00001 -0.00002 -3.12572 D93 3.13510 -0.00000 0.00000 -0.00000 0.00000 3.13510 D94 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D95 -0.00560 -0.00000 0.00000 0.00000 0.00000 -0.00560 D96 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D97 -0.00366 -0.00000 0.00000 -0.00000 0.00000 -0.00366 D98 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D99 3.12926 0.00000 0.00001 0.00000 0.00001 3.12927 D100 -0.00804 0.00000 0.00000 0.00001 0.00001 -0.00803 D101 -0.00135 0.00000 -0.00001 0.00001 0.00000 -0.00134 D102 -3.14055 0.00000 -0.00001 0.00002 0.00001 -3.14054 D103 3.13597 0.00000 0.00000 0.00001 0.00001 3.13598 D104 -0.00323 0.00000 -0.00000 0.00002 0.00001 -0.00322 D105 0.00282 -0.00000 0.00001 -0.00001 -0.00001 0.00281 D106 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14117 -0.00000 0.00001 -0.00002 -0.00001 -3.14118 D108 -0.00090 -0.00000 0.00001 -0.00001 -0.00001 -0.00091 D109 0.00070 0.00000 -0.00000 0.00001 0.00000 0.00070 D110 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D111 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D112 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000799 0.000006 NO RMS Displacement 0.000177 0.000004 NO Predicted change in Energy=-5.263857D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.616675 5.313093 7.283969 2 9 0 -1.113712 7.943221 3.831545 3 9 0 3.891285 9.618225 3.870578 4 8 0 3.105540 5.627763 4.901424 5 1 0 3.254813 5.388069 3.965134 6 7 0 5.273573 7.439358 0.956034 7 7 0 4.362965 6.039205 2.465231 8 7 0 4.956496 7.080194 3.087908 9 7 0 2.048522 7.544109 8.478240 10 7 0 -0.372273 9.400336 15.458167 11 6 0 4.576300 6.300871 1.188183 12 6 0 5.490752 7.904105 2.174307 13 6 0 4.935281 7.172229 4.539617 14 6 0 3.532184 6.929785 5.061264 15 6 0 2.417083 8.010366 4.921959 16 6 0 1.059329 7.520051 4.584357 17 6 0 0.116136 8.375885 4.147523 18 6 0 0.350023 9.806738 4.256817 19 6 0 1.639144 10.186413 4.202351 20 6 0 2.662846 9.349427 4.360299 21 6 0 3.065126 7.581987 6.293737 22 6 0 2.281945 6.923254 7.359735 23 6 0 0.983891 5.532494 8.861992 24 6 0 1.312917 6.768540 9.347487 25 6 0 0.950562 7.317971 10.667646 26 6 0 0.331923 6.522736 11.641513 27 6 0 -0.011914 7.053620 12.874419 28 6 0 0.266276 8.397821 13.150232 29 6 0 0.888911 9.201437 12.189159 30 6 0 1.227033 8.660027 10.957935 31 6 0 -0.087395 8.953211 14.428718 32 1 0 4.216032 5.648253 0.406268 33 1 0 6.012089 8.812112 2.440588 34 1 0 0.827095 6.469166 4.704846 35 1 0 -0.476684 10.444495 4.564384 36 1 0 3.693121 8.373855 6.689805 37 1 0 0.409424 4.748975 9.333955 38 1 0 0.122100 5.477315 11.443163 39 1 0 -0.489870 6.434920 13.625406 40 1 0 1.102609 10.241201 12.410026 41 1 0 1.708959 9.272702 10.205472 42 1 0 5.320283 8.148625 4.822920 43 1 0 5.577604 6.391842 4.956685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127555 0.000000 3 F 5.946364 5.277988 0.000000 4 O 2.827058 4.930322 4.195691 0.000000 5 H 3.701862 5.062673 4.278814 0.977944 0.000000 6 N 7.611614 7.022810 3.892653 4.852663 4.163875 7 N 5.593710 5.957020 3.873869 2.772262 1.975269 8 N 5.646590 6.176184 2.861616 2.970595 2.555100 9 N 2.567140 5.634783 5.378501 4.193242 5.145072 10 N 9.353020 11.741007 12.348993 11.737645 12.702120 11 C 6.847897 6.485438 4.320801 4.050230 3.207957 12 C 6.915957 6.809326 2.893759 4.278800 3.812731 13 C 4.690522 6.138902 2.742341 2.421617 2.517386 14 C 3.350117 4.911579 2.962161 1.379433 1.911890 15 C 3.673558 3.695947 2.421546 2.480159 2.914403 16 C 3.531176 2.338355 3.596080 2.805043 3.122328 17 C 4.633531 1.341479 3.983950 4.130022 4.337234 18 C 5.564252 2.407503 3.567247 5.047001 5.295991 19 C 5.765945 3.570381 2.346285 4.839453 5.068605 20 C 5.092575 4.064405 1.349496 3.786763 4.024790 21 C 2.868179 4.863699 3.271162 2.399825 3.204941 22 C 1.743831 5.001894 4.693299 2.898258 3.850530 23 C 1.714266 5.959609 7.075334 4.494060 5.399737 24 C 2.543365 6.139546 6.690681 4.927712 5.886118 25 C 3.989049 7.168294 7.754944 6.383577 7.345595 26 C 4.701278 8.068658 9.090574 7.343210 8.292017 27 C 6.077406 9.153082 10.143042 8.678723 9.634361 28 C 6.764035 9.431275 10.037034 9.153004 10.117113 29 C 6.301568 8.685811 8.853629 8.414016 9.368770 30 C 4.985159 7.535139 7.631972 7.028850 7.982284 31 C 8.197667 10.694553 11.302498 10.584081 11.548471 32 H 7.360147 6.738367 5.278976 4.630339 3.695561 33 H 7.417623 7.312098 2.681883 4.964253 4.653050 34 H 2.934590 2.588866 4.472341 2.436784 2.758579 35 H 6.173296 2.683138 4.499250 6.012224 6.312734 36 H 3.746055 5.608987 3.088003 3.329351 4.065816 37 H 2.445020 6.542145 8.104408 5.262000 6.109739 38 H 4.422626 8.095965 9.417958 7.191516 8.108192 39 H 6.775681 9.928940 11.157267 9.470287 10.413424 40 H 7.129304 9.153312 9.004830 9.037403 9.975022 41 H 4.921606 7.096615 6.709159 6.585511 7.511449 42 H 5.273871 6.513165 2.260246 3.356485 3.552834 43 H 4.718995 6.960347 3.799059 2.588044 2.717737 6 7 8 9 10 6 N 0.000000 7 N 2.251068 0.000000 8 N 2.185045 1.350432 0.000000 9 N 8.185078 6.616469 6.142248 0.000000 10 N 15.685435 14.231517 13.667558 7.617428 0.000000 11 C 1.355078 1.320920 2.088265 7.815384 15.418414 12 C 1.321871 2.198725 1.341240 7.191531 14.597079 13 C 3.609414 2.431948 1.454778 4.897389 12.342987 14 C 4.488320 2.867529 2.438324 3.775496 11.377345 15 C 4.920787 3.702356 3.267657 3.605602 10.987457 16 C 5.561572 4.194950 4.197707 4.017637 11.127655 17 C 6.136925 5.130861 5.121590 4.814673 11.367441 18 C 6.382868 5.788591 5.479049 5.081810 11.231968 19 C 5.594100 5.257006 4.679252 5.043073 11.461113 20 C 4.696091 4.176033 3.468317 4.538062 11.505530 21 C 5.778291 4.326895 3.755851 2.409766 9.955345 22 C 7.086860 5.391508 5.042455 1.300384 8.874988 23 C 9.194655 7.252134 7.177535 2.308094 7.765881 24 C 9.303401 7.563080 7.249491 1.377756 6.863426 25 C 10.631019 8.975486 8.576507 2.459706 5.388435 26 C 11.808453 10.034304 9.739691 3.741151 4.831493 27 C 13.043506 11.336657 10.975500 4.879791 3.508944 28 C 13.217039 11.683971 11.179654 5.072744 2.596025 29 C 12.186602 10.799238 10.192040 4.226388 3.509496 30 C 10.858293 9.424903 8.851106 2.840599 4.833004 31 C 14.578921 13.092829 12.552410 6.477337 1.157947 32 H 2.151440 2.100895 3.128888 8.570245 16.176846 33 H 2.152617 3.226333 2.129046 7.332866 14.510804 34 H 5.896273 4.207507 4.476583 4.109244 11.210002 35 H 7.424049 6.872789 6.558807 5.487001 10.944208 36 H 6.020568 4.873018 4.030302 2.567428 9.719325 37 H 10.054236 8.029605 8.069916 3.351367 7.729953 38 H 11.847665 9.945045 9.785238 4.095547 5.635136 39 H 13.954897 12.176046 11.879315 5.845259 3.488055 40 H 12.507645 11.277661 10.571011 4.860864 3.489054 41 H 10.080661 8.798329 8.124857 2.467118 5.651426 42 H 3.931673 3.305270 2.069819 4.942795 12.127673 43 H 4.146677 2.794110 2.086128 5.116980 12.439180 11 12 13 14 15 11 C 0.000000 12 C 2.092611 0.000000 13 C 3.481414 2.537496 0.000000 14 C 4.060353 3.622128 1.516436 0.000000 15 C 4.639576 4.124115 2.681414 1.559010 0.000000 16 C 5.038797 5.058987 3.891784 2.586671 1.482525 17 C 5.740769 5.744794 4.982639 3.820407 2.455140 18 C 6.290392 5.863783 5.295772 4.364647 2.818173 19 C 5.727959 4.914954 4.479238 3.863542 2.420373 20 C 4.797636 3.855460 3.152191 2.664914 1.472734 21 C 5.476457 4.791359 2.596597 1.470544 1.576466 22 C 6.613582 6.176340 3.880109 2.616506 2.672607 23 C 8.507828 8.406038 6.081541 4.784532 4.870087 24 C 8.800149 8.378444 6.033249 4.829374 4.727221 25 C 10.200033 9.648507 7.311085 6.184414 5.970177 26 C 11.284328 10.869668 8.488208 7.328508 7.191199 27 C 12.577219 12.062133 9.693179 8.580288 8.370006 28 C 12.886586 12.165929 9.871391 8.846054 8.513552 29 C 11.959581 11.097625 8.888548 7.934367 7.521048 30 C 10.593925 9.792999 7.560387 6.563397 6.186379 31 C 14.286242 13.505071 11.233587 10.244256 9.876226 32 H 1.080322 3.136836 4.463676 4.876368 5.404374 33 H 3.152195 1.080359 2.873091 4.069524 4.441178 34 H 5.143129 5.496578 4.171186 2.767076 2.224971 35 H 7.355338 6.912044 6.324374 5.354540 3.798254 36 H 5.945175 4.882813 2.758654 2.182518 2.210357 37 H 9.280346 9.329271 7.024330 5.723936 5.842352 38 H 11.210832 10.982870 8.584777 7.380174 7.362703 39 H 13.430136 13.002077 10.607895 9.474509 9.310338 40 H 12.390418 11.379269 9.276384 8.418587 7.923106 41 H 9.917909 8.981906 6.850040 5.939384 5.478179 42 H 4.144758 2.665334 1.087123 2.177080 2.908178 43 H 3.900320 3.167982 1.093403 2.117561 3.551017 16 17 18 19 20 16 C 0.000000 17 C 1.346436 0.000000 18 C 2.416472 1.453957 0.000000 19 C 2.755286 2.366552 1.344972 0.000000 20 C 2.442967 2.734738 2.359871 1.331713 0.000000 21 C 2.636103 3.732700 4.058367 3.631853 2.650256 22 C 3.090903 4.137532 4.655631 4.585899 3.876599 23 C 4.717440 5.573517 6.314950 6.618200 6.136213 24 C 4.828715 5.572743 6.006058 6.185524 5.775408 25 C 6.087617 6.657886 6.903139 7.106486 6.844075 26 C 7.164301 7.722733 8.082001 8.394790 8.151041 27 C 8.371992 8.827428 9.053934 9.367238 9.214950 28 C 8.647175 9.003987 9.004715 9.227589 9.160351 29 C 7.790322 8.120753 7.973634 8.082211 8.028686 30 C 6.476895 6.906267 6.854857 6.938127 6.787167 31 C 10.014009 10.299403 10.217016 10.444152 10.444802 32 H 5.561010 6.184345 6.860449 6.453332 5.634309 33 H 5.549324 6.153550 6.028844 4.910719 3.897617 34 H 1.082963 2.109893 3.401134 3.837948 3.432870 35 H 3.303348 2.191884 1.088474 2.162037 3.331288 36 H 3.478326 4.388396 4.375944 3.700218 2.727600 37 H 5.537140 6.335579 7.166716 7.577024 7.139981 38 H 7.217645 7.850357 8.392819 8.769629 8.462601 39 H 9.236780 9.693546 9.992248 10.363415 10.211571 40 H 8.285386 8.527689 8.199387 8.225375 8.247891 41 H 5.923745 6.327726 6.125227 6.072661 5.922993 42 H 4.313670 5.252710 5.270037 4.253054 2.952611 43 H 4.671862 5.866755 6.283227 5.520802 4.195092 21 22 23 24 25 21 C 0.000000 22 C 1.477719 0.000000 23 C 3.889460 2.424033 0.000000 24 C 3.613492 2.216779 1.368128 0.000000 25 C 4.865405 3.587570 2.539572 1.475125 0.000000 26 C 6.098452 4.721930 3.021817 2.507055 1.401260 27 C 7.283730 5.974154 4.405113 3.778319 2.422000 28 C 7.450548 6.306118 5.207118 4.267421 2.792410 29 C 6.489571 5.518514 4.953807 3.764820 2.422034 30 C 5.127914 4.132343 3.772738 2.485687 1.400649 31 C 8.831566 7.726902 6.620981 5.705486 4.230488 32 H 6.302873 7.329190 9.053144 9.467235 10.897116 33 H 5.004453 6.455986 8.790512 8.600212 9.774252 34 H 2.961710 3.061245 4.264247 4.677581 6.024176 35 H 4.871246 5.274767 6.688084 6.292328 7.004427 36 H 1.085496 2.131775 4.486832 3.912248 4.945680 37 H 4.931697 3.483011 1.080121 2.212493 2.944707 38 H 6.293460 4.840460 2.721796 2.734441 2.162357 39 H 8.228434 6.868774 5.067194 4.654238 3.406312 40 H 6.952113 6.156707 5.896996 4.634948 3.406506 41 H 4.472067 3.734493 4.039780 2.676531 2.147032 42 H 2.751384 4.143484 6.477850 6.199623 7.344744 43 H 3.084915 4.113200 6.090329 6.132585 7.408260 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407590 1.400121 0.000000 29 C 2.790268 2.427795 1.398977 0.000000 30 C 2.415888 2.790778 2.407898 1.386854 0.000000 31 C 3.721767 2.455604 1.438078 2.455690 3.722904 32 H 11.919806 13.240294 13.622383 12.748780 11.372888 33 H 11.052716 12.175620 12.160694 11.019671 9.770623 34 H 6.954525 8.233313 8.680943 7.967689 6.637841 35 H 8.131408 8.987253 8.857632 7.845205 6.853063 36 H 6.264480 7.329376 7.313068 6.228273 4.937653 37 H 2.911539 4.245444 5.281907 5.310981 4.313017 38 H 1.084561 2.133352 3.385886 3.874738 3.403818 39 H 2.149159 1.084072 2.156508 3.408440 3.874823 40 H 3.874475 3.408592 2.155321 1.084231 2.150387 41 H 3.394224 3.874146 3.393871 2.147689 1.083432 42 H 8.603514 9.718950 9.744188 8.660655 7.392877 43 H 8.498307 9.714482 9.968368 9.065668 7.751589 31 32 33 34 35 31 C 0.000000 32 H 15.035669 0.000000 33 H 13.451352 4.168247 0.000000 34 H 10.077721 5.535031 6.123758 0.000000 35 H 9.984015 7.894014 7.019926 4.186026 0.000000 36 H 8.632423 6.869147 4.860609 3.972657 5.117835 37 H 6.624125 9.746926 9.768185 4.956022 7.481507 38 H 4.586859 11.772959 11.263179 6.847313 8.505823 39 H 2.673777 14.053824 13.153960 9.017314 9.908531 40 H 2.673976 13.224174 11.204239 8.583353 8.005597 41 H 4.600518 10.744602 8.889460 6.236537 6.162144 42 H 11.052678 5.194040 2.567940 4.798256 6.240408 43 H 11.330147 4.807609 3.518128 4.757808 7.296048 36 37 38 39 40 36 H 0.000000 37 H 5.560031 0.000000 38 H 6.613362 2.249843 0.000000 39 H 8.328232 4.697626 2.460427 0.000000 40 H 6.551234 6.333030 4.958915 4.301269 0.000000 41 H 4.135788 4.786694 4.295924 4.958206 2.483084 42 H 2.486693 7.484890 8.830890 10.685430 8.929267 43 H 3.237801 6.969188 8.524863 10.581249 9.507651 41 42 43 41 H 0.000000 42 H 6.578531 0.000000 43 H 7.128502 1.780560 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): 0.3272025 0.0637424 0.0618360 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 2865.8852405192 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000087 0.000023 -0.000018 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2238 183. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1305 249. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195381 A.U. after 5 cycles NFock= 5 Conv=0.82D-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 -0.000001262 -0.000005935 0.000001111 2 9 0.000001490 0.000001712 0.000001317 3 9 0.000000375 -0.000000049 0.000001328 4 8 -0.000000049 -0.000005351 -0.000006663 5 1 -0.000001200 0.000004228 0.000007547 6 7 -0.000002841 0.000016378 -0.000011070 7 7 0.000005473 -0.000003690 -0.000000621 8 7 -0.000009363 0.000008438 -0.000005414 9 7 0.000000294 0.000000592 0.000000377 10 7 0.000002461 -0.000001916 0.000004759 11 6 0.000001869 0.000002545 0.000012228 12 6 0.000007934 -0.000011528 -0.000002771 13 6 -0.000001811 0.000000505 -0.000002270 14 6 -0.000004744 0.000009030 0.000003459 15 6 0.000005420 -0.000004162 -0.000009683 16 6 -0.000001837 0.000006125 0.000000793 17 6 -0.000004212 -0.000002949 -0.000000617 18 6 -0.000000203 0.000001112 0.000002044 19 6 0.000003311 0.000010811 -0.000002656 20 6 -0.000003249 -0.000004865 0.000006851 21 6 0.000002090 -0.000002206 0.000004818 22 6 -0.000000752 0.000003926 -0.000000601 23 6 0.000001059 -0.000000302 -0.000005532 24 6 -0.000000115 -0.000001737 0.000002268 25 6 0.000000914 -0.000000605 -0.000000732 26 6 0.000000319 -0.000004000 -0.000004269 27 6 -0.000001121 -0.000001203 0.000005679 28 6 0.000002899 -0.000003957 -0.000000631 29 6 0.000000890 0.000001310 0.000002316 30 6 0.000000630 -0.000004380 0.000000082 31 6 -0.000004075 -0.000006750 -0.000003782 32 1 -0.000000604 0.000004180 -0.000000007 33 1 -0.000000777 0.000001151 0.000001688 34 1 0.000000929 0.000000861 -0.000001444 35 1 0.000000047 -0.000000209 0.000002448 36 1 -0.000000659 -0.000000159 -0.000000212 37 1 0.000000817 -0.000000276 -0.000001299 38 1 -0.000000261 -0.000000608 -0.000000004 39 1 0.000000836 -0.000002869 -0.000001305 40 1 0.000000351 -0.000003742 0.000000962 41 1 -0.000000002 -0.000001540 0.000001000 42 1 -0.000000340 0.000000833 0.000000324 43 1 -0.000000929 0.000001251 -0.000001818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016378 RMS 0.000004071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010247 RMS 0.000002136 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= -4.73D-09 DEPred=-5.26D-09 R= 8.99D-01 Trust test= 8.99D-01 RLast= 8.25D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00177 0.00225 0.00759 0.01063 0.01092 Eigenvalues --- 0.01373 0.01448 0.01528 0.01697 0.01780 Eigenvalues --- 0.01789 0.01824 0.01870 0.02013 0.02089 Eigenvalues --- 0.02095 0.02145 0.02149 0.02161 0.02182 Eigenvalues --- 0.02183 0.02206 0.02209 0.02214 0.02312 Eigenvalues --- 0.02391 0.02402 0.02487 0.02517 0.02538 Eigenvalues --- 0.02591 0.02928 0.03419 0.03726 0.04712 Eigenvalues --- 0.05587 0.05824 0.05909 0.06447 0.07029 Eigenvalues --- 0.08455 0.08864 0.09245 0.10521 0.12471 Eigenvalues --- 0.12902 0.14782 0.15812 0.15933 0.15983 Eigenvalues --- 0.15996 0.16000 0.16007 0.16011 0.16077 Eigenvalues --- 0.16285 0.16976 0.17770 0.20382 0.21037 Eigenvalues --- 0.22005 0.22311 0.22685 0.22932 0.23457 Eigenvalues --- 0.23701 0.24030 0.24263 0.24600 0.24710 Eigenvalues --- 0.25000 0.25136 0.25974 0.26250 0.27059 Eigenvalues --- 0.29315 0.30037 0.30547 0.31273 0.33147 Eigenvalues --- 0.33370 0.34308 0.34403 0.34738 0.34918 Eigenvalues --- 0.35051 0.35168 0.35244 0.35287 0.35389 Eigenvalues --- 0.35439 0.35504 0.35647 0.35671 0.35798 Eigenvalues --- 0.35947 0.35987 0.37959 0.39994 0.41903 Eigenvalues --- 0.42497 0.43384 0.45406 0.45775 0.46461 Eigenvalues --- 0.46591 0.47642 0.48020 0.48961 0.49895 Eigenvalues --- 0.50385 0.51539 0.52065 0.52348 0.54158 Eigenvalues --- 0.55290 0.55625 0.57466 0.58466 0.61125 Eigenvalues --- 0.64325 0.67911 1.29758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.42318048D-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: 1.50653 -0.50653 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018834 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 3.29536 0.00000 0.00001 0.00001 0.00001 3.29537 R2 3.23949 -0.00000 -0.00000 -0.00000 -0.00001 3.23949 R3 2.53503 -0.00000 -0.00001 -0.00000 -0.00001 2.53501 R4 2.55018 -0.00000 0.00001 0.00001 0.00001 2.55019 R5 1.84805 -0.00001 -0.00000 -0.00001 -0.00001 1.84803 R6 2.60675 0.00000 0.00000 -0.00000 0.00000 2.60675 R7 2.56073 0.00001 0.00000 0.00001 0.00001 2.56074 R8 2.49797 -0.00000 -0.00001 -0.00000 -0.00001 2.49796 R9 2.55195 -0.00001 0.00001 0.00000 0.00001 2.55195 R10 2.49618 -0.00000 -0.00000 -0.00000 -0.00001 2.49617 R11 2.53458 0.00000 0.00001 0.00000 0.00001 2.53458 R12 2.74913 0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45737 0.00000 0.00000 0.00000 0.00000 2.45737 R14 2.60358 0.00000 0.00000 0.00000 0.00001 2.60359 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R18 2.86565 0.00000 0.00001 0.00001 0.00002 2.86567 R19 2.05436 -0.00000 -0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00001 2.06622 R21 2.94610 -0.00001 -0.00002 0.00000 -0.00002 2.94608 R22 2.77892 -0.00000 -0.00000 -0.00001 -0.00001 2.77891 R23 2.80157 -0.00000 0.00000 -0.00001 -0.00001 2.80155 R24 2.78306 -0.00000 -0.00001 -0.00002 -0.00003 2.78304 R25 2.97909 0.00000 0.00002 0.00002 0.00004 2.97913 R26 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54440 R27 2.04650 -0.00000 -0.00000 0.00000 -0.00000 2.04650 R28 2.74758 0.00000 0.00001 -0.00001 0.00000 2.74758 R29 2.54163 0.00000 0.00000 0.00001 0.00002 2.54164 R30 2.05692 -0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51657 0.00000 0.00000 0.00001 0.00001 2.51658 R32 2.79248 0.00000 -0.00000 0.00000 -0.00000 2.79248 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78758 0.00000 0.00000 0.00000 0.00000 2.78758 R37 2.64800 0.00000 0.00000 0.00000 0.00000 2.64800 R38 2.64684 -0.00000 0.00001 0.00000 0.00001 2.64685 R39 2.61856 0.00000 -0.00000 0.00000 -0.00000 2.61856 R40 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R41 2.64585 -0.00000 0.00000 0.00000 0.00001 2.64585 R42 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 0.00000 0.00000 0.00000 0.00000 2.64369 R44 2.71757 -0.00000 -0.00001 -0.00000 -0.00001 2.71756 R45 2.62077 0.00000 -0.00001 -0.00000 -0.00001 2.62077 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04739 -0.00000 -0.00000 -0.00000 -0.00000 2.04739 A1 1.55345 -0.00000 0.00000 0.00000 0.00001 1.55345 A2 1.87033 -0.00000 -0.00000 -0.00000 -0.00001 1.87032 A3 1.79470 -0.00001 0.00000 -0.00001 -0.00000 1.79469 A4 1.79476 -0.00000 0.00000 -0.00001 -0.00001 1.79475 A5 1.91189 0.00000 -0.00000 0.00000 0.00000 1.91189 A6 2.09726 -0.00000 -0.00001 -0.00001 -0.00003 2.09723 A7 2.27401 -0.00000 0.00001 0.00001 0.00002 2.27403 A8 1.94954 -0.00000 -0.00000 0.00000 0.00000 1.94954 A9 1.99892 0.00001 -0.00000 0.00001 0.00001 1.99893 A10 2.15933 -0.00000 0.00001 -0.00000 0.00000 2.15933 A11 2.12494 -0.00000 -0.00001 -0.00001 -0.00001 2.12492 A12 1.92448 0.00001 -0.00000 0.00000 0.00000 1.92448 A13 2.21672 -0.00000 0.00001 0.00001 0.00001 2.21673 A14 2.14197 -0.00000 -0.00001 -0.00001 -0.00002 2.14195 A15 1.92479 0.00001 -0.00000 0.00001 0.00001 1.92480 A16 1.88778 -0.00000 0.00001 0.00000 0.00001 1.88779 A17 1.90383 -0.00000 0.00000 -0.00001 -0.00001 1.90383 A18 1.96235 -0.00000 -0.00000 -0.00000 -0.00000 1.96235 A19 1.87363 -0.00000 -0.00001 -0.00000 -0.00001 1.87362 A20 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A21 1.97928 0.00000 0.00000 0.00000 0.00001 1.97929 A22 2.00716 0.00000 0.00000 -0.00001 -0.00000 2.00716 A23 2.00149 -0.00000 -0.00000 -0.00000 -0.00001 2.00148 A24 2.11794 -0.00000 -0.00001 -0.00001 -0.00002 2.11792 A25 2.10746 -0.00000 -0.00001 0.00001 0.00001 2.10746 A26 2.03329 0.00000 0.00002 0.00000 0.00002 2.03331 A27 2.14710 -0.00000 0.00002 0.00000 0.00002 2.14712 A28 1.94625 0.00000 -0.00001 0.00001 0.00000 1.94625 A29 2.07689 0.00000 -0.00001 0.00001 -0.00001 2.07688 A30 2.10636 -0.00000 -0.00001 -0.00002 -0.00003 2.10633 A31 2.10043 0.00000 0.00000 -0.00000 -0.00000 2.10043 A32 2.08517 -0.00000 -0.00000 0.00000 -0.00000 2.08517 A33 2.09749 0.00000 0.00000 0.00000 0.00000 2.09750 A34 2.11021 -0.00000 0.00001 0.00000 0.00002 2.11022 A35 2.07440 0.00000 -0.00001 0.00000 -0.00001 2.07439 A36 2.08111 -0.00000 -0.00000 -0.00000 -0.00001 2.08111 A37 2.01412 0.00000 0.00000 0.00003 0.00003 2.01415 A38 2.06652 -0.00000 -0.00001 -0.00002 -0.00003 2.06649 A39 2.18220 -0.00000 0.00001 -0.00000 0.00001 2.18221 A40 2.15864 -0.00001 -0.00001 -0.00004 -0.00005 2.15858 A41 2.06168 -0.00000 -0.00000 -0.00002 -0.00002 2.06166 A42 2.13120 -0.00000 -0.00000 -0.00001 -0.00002 2.13118 A43 2.08106 0.00000 0.00001 0.00003 0.00004 2.08110 A44 2.18367 0.00000 -0.00000 0.00001 0.00000 2.18367 A45 2.03264 -0.00000 0.00001 0.00000 0.00001 2.03265 A46 2.13056 0.00000 0.00000 0.00000 0.00001 2.13057 A47 1.93594 -0.00000 0.00001 -0.00001 -0.00000 1.93594 A48 1.94830 -0.00000 -0.00001 -0.00000 -0.00001 1.94829 A49 1.99296 0.00000 -0.00000 -0.00001 -0.00001 1.99295 A50 2.19254 0.00000 -0.00000 0.00000 -0.00000 2.19254 A51 2.09762 -0.00000 0.00000 0.00000 0.00001 2.09763 A52 1.93212 0.00000 -0.00000 0.00000 -0.00000 1.93212 A53 2.10100 -0.00000 0.00001 0.00000 0.00001 2.10101 A54 2.25006 -0.00000 -0.00001 -0.00000 -0.00001 2.25005 A55 1.99664 -0.00000 0.00000 -0.00000 0.00000 1.99664 A56 2.07844 -0.00000 0.00000 0.00000 0.00000 2.07844 A57 2.20808 0.00000 -0.00000 0.00000 -0.00000 2.20807 A58 2.11654 0.00000 -0.00000 0.00000 -0.00000 2.11654 A59 2.08734 -0.00000 0.00000 -0.00000 0.00000 2.08734 A60 2.07931 -0.00000 0.00000 -0.00000 0.00000 2.07931 A61 2.10655 0.00000 -0.00000 0.00000 -0.00000 2.10655 A62 2.10057 0.00000 0.00000 0.00000 0.00001 2.10058 A63 2.07603 -0.00000 -0.00000 -0.00000 -0.00000 2.07602 A64 2.08724 -0.00000 -0.00000 -0.00000 -0.00000 2.08724 A65 2.10263 -0.00000 0.00000 -0.00000 -0.00000 2.10263 A66 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A67 2.09970 0.00000 0.00000 0.00000 0.00001 2.09971 A68 2.09099 -0.00000 -0.00000 -0.00000 -0.00001 2.09098 A69 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A70 2.08765 -0.00000 -0.00000 -0.00000 -0.00000 2.08765 A71 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 2.10590 0.00000 -0.00000 0.00000 0.00000 2.10590 A74 2.07796 -0.00000 -0.00000 -0.00000 -0.00000 2.07796 A75 2.09933 -0.00000 0.00000 -0.00000 0.00000 2.09933 A76 3.14150 0.00000 -0.00001 0.00001 0.00000 3.14150 A77 3.14152 0.00000 -0.00011 0.00023 0.00012 3.14164 D1 0.00906 0.00000 -0.00001 0.00004 0.00004 0.00909 D2 3.13822 0.00000 -0.00001 0.00002 0.00002 3.13824 D3 -0.01025 -0.00000 0.00001 -0.00004 -0.00003 -0.01028 D4 3.12715 -0.00000 0.00001 0.00000 0.00001 3.12717 D5 -0.89485 0.00000 0.00004 0.00005 0.00009 -0.89476 D6 1.65033 -0.00000 0.00004 0.00002 0.00006 1.65039 D7 2.87003 0.00000 0.00005 0.00003 0.00008 2.87011 D8 -0.00697 0.00000 -0.00003 0.00007 0.00004 -0.00694 D9 3.13438 0.00000 -0.00002 0.00004 0.00002 3.13440 D10 0.00589 -0.00001 0.00006 -0.00014 -0.00008 0.00581 D11 -3.13010 -0.00000 -0.00001 -0.00001 -0.00002 -3.13012 D12 -0.00106 -0.00000 0.00004 -0.00011 -0.00007 -0.00113 D13 3.13395 -0.00000 0.00004 -0.00005 -0.00001 3.13394 D14 0.00508 0.00000 -0.00001 0.00003 0.00002 0.00510 D15 -3.13628 0.00000 -0.00002 0.00005 0.00003 -3.13625 D16 -0.00324 0.00001 -0.00007 0.00016 0.00010 -0.00314 D17 3.13303 0.00000 0.00000 0.00004 0.00004 3.13307 D18 -3.13738 0.00000 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0.00000 -0.00000 0.00002 0.00001 -0.86790 D37 2.91227 -0.00000 -0.00001 0.00004 0.00004 2.91230 D38 1.60855 -0.00000 -0.00002 0.00003 0.00001 1.60857 D39 -0.04130 -0.00000 0.00002 -0.00000 0.00002 -0.04128 D40 -2.56083 -0.00000 -0.00003 -0.00003 -0.00006 -2.56089 D41 2.45231 -0.00000 0.00003 -0.00003 0.00000 2.45231 D42 -0.06722 -0.00000 -0.00003 -0.00005 -0.00008 -0.06730 D43 0.07426 -0.00000 -0.00001 0.00000 -0.00001 0.07425 D44 2.66744 -0.00000 -0.00001 0.00002 0.00000 2.66745 D45 -2.39437 -0.00000 -0.00000 -0.00001 -0.00002 -2.39439 D46 0.19881 -0.00000 -0.00000 -0.00000 -0.00000 0.19881 D47 -2.87571 0.00000 -0.00008 0.00002 -0.00007 -2.87577 D48 0.28061 0.00000 -0.00008 0.00001 -0.00007 0.28054 D49 -0.28704 0.00000 -0.00002 0.00004 0.00001 -0.28703 D50 2.86927 0.00000 -0.00002 0.00003 0.00001 2.86929 D51 2.29146 -0.00000 -0.00008 0.00002 -0.00006 2.29139 D52 -0.83542 -0.00000 -0.00008 0.00001 -0.00006 -0.83548 D53 0.07310 0.00000 0.00010 -0.00005 0.00005 0.07315 D54 3.07213 0.00000 0.00009 -0.00002 0.00008 3.07221 D55 -2.47345 -0.00000 0.00003 -0.00007 -0.00003 -2.47348 D56 0.52558 -0.00000 0.00003 -0.00004 -0.00001 0.52558 D57 1.24204 0.00000 0.00010 -0.00006 0.00004 1.24208 D58 -2.04211 0.00000 0.00009 -0.00003 0.00006 -2.04205 D59 -0.20297 0.00000 0.00004 -0.00001 0.00003 -0.20293 D60 -2.55652 0.00000 0.00004 0.00000 0.00004 -2.55648 D61 2.32299 0.00000 -0.00002 -0.00001 -0.00004 2.32295 D62 -0.03057 0.00000 -0.00003 -0.00000 -0.00003 -0.03060 D63 3.13484 0.00000 -0.00000 -0.00001 -0.00001 3.13483 D64 -0.20874 0.00000 0.00001 -0.00000 0.00001 -0.20874 D65 -0.02158 0.00000 -0.00001 -0.00000 -0.00001 -0.02159 D66 2.91802 0.00000 0.00001 0.00000 0.00001 2.91803 D67 -2.83056 -0.00000 0.00002 -0.00000 0.00001 -2.83055 D68 0.51542 0.00000 -0.00001 -0.00003 -0.00004 0.51538 D69 0.50885 0.00000 -0.00000 -0.00001 -0.00001 0.50884 D70 -2.42835 0.00000 -0.00003 -0.00004 -0.00006 -2.42841 D71 -0.27319 -0.00000 0.00001 -0.00000 0.00001 -0.27318 D72 2.64860 -0.00000 0.00003 0.00003 0.00006 2.64866 D73 2.73954 0.00000 -0.00003 0.00006 0.00003 2.73956 D74 -0.25359 0.00000 -0.00002 0.00002 -0.00000 -0.25359 D75 -0.12419 0.00000 -0.00006 -0.00000 -0.00006 -0.12425 D76 3.00429 0.00000 -0.00006 -0.00002 -0.00008 3.00421 D77 1.19469 0.00000 -0.00007 -0.00000 -0.00007 1.19461 D78 -1.96002 -0.00000 -0.00007 -0.00002 -0.00009 -1.96011 D79 -2.73980 0.00000 -0.00006 -0.00001 -0.00007 -2.73988 D80 0.38868 -0.00000 -0.00006 -0.00004 -0.00010 0.38858 D81 0.00986 0.00000 -0.00001 0.00003 0.00003 0.00989 D82 -3.13943 0.00000 -0.00000 0.00003 0.00002 -3.13941 D83 -3.12708 -0.00000 -0.00001 -0.00002 -0.00003 -3.12711 D84 0.00681 -0.00000 -0.00001 -0.00002 -0.00003 0.00678 D85 -3.01896 -0.00000 -0.00007 -0.00017 -0.00024 -3.01920 D86 0.12354 -0.00000 -0.00007 -0.00016 -0.00023 0.12331 D87 0.13065 -0.00000 -0.00007 -0.00016 -0.00023 0.13042 D88 -3.01003 -0.00000 -0.00007 -0.00015 -0.00022 -3.01025 D89 -3.13359 -0.00000 -0.00000 -0.00000 -0.00001 -3.13359 D90 0.01679 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0.00000 -0.00000 0.00001 0.00000 -0.00091 D109 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D110 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D111 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D112 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001004 0.000006 NO RMS Displacement 0.000188 0.000004 NO Predicted change in Energy=-3.377622D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.616625 5.313141 7.283956 2 9 0 -1.113744 7.943106 3.831479 3 9 0 3.891203 9.618251 3.870558 4 8 0 3.105595 5.627776 4.901477 5 1 0 3.254959 5.388037 3.965220 6 7 0 5.273502 7.439390 0.956026 7 7 0 4.363218 6.039095 2.465297 8 7 0 4.956521 7.080253 3.087918 9 7 0 2.048508 7.544143 8.478240 10 7 0 -0.372068 9.400253 15.458271 11 6 0 4.576473 6.300761 1.188241 12 6 0 5.490645 7.904206 2.174272 13 6 0 4.935279 7.172323 4.539623 14 6 0 3.532181 6.929823 5.061273 15 6 0 2.417046 8.010343 4.921884 16 6 0 1.059312 7.519985 4.584291 17 6 0 0.116086 8.375790 4.147468 18 6 0 0.349939 9.806651 4.256762 19 6 0 1.639046 10.186399 4.202299 20 6 0 2.662754 9.349411 4.360249 21 6 0 3.065076 7.582038 6.293714 22 6 0 2.281904 6.923306 7.359719 23 6 0 0.983833 5.532542 8.861971 24 6 0 1.312896 6.768572 9.347486 25 6 0 0.950564 7.317985 10.667659 26 6 0 0.331665 6.522815 11.641417 27 6 0 -0.012140 7.053681 12.874338 28 6 0 0.266337 8.397801 13.150273 29 6 0 0.889226 9.201355 12.189308 30 6 0 1.227315 8.659962 10.958071 31 6 0 -0.087308 8.953168 14.428769 32 1 0 4.216314 5.648037 0.406366 33 1 0 6.011819 8.812315 2.440524 34 1 0 0.827120 6.469091 4.704778 35 1 0 -0.476818 10.444367 4.564284 36 1 0 3.693018 8.373950 6.689773 37 1 0 0.409373 4.749027 9.333943 38 1 0 0.121594 5.477466 11.442967 39 1 0 -0.490301 6.435035 13.625238 40 1 0 1.103140 10.241053 12.410271 41 1 0 1.709433 9.272585 10.205691 42 1 0 5.320235 8.148738 4.822917 43 1 0 5.577626 6.391972 4.956714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127497 0.000000 3 F 5.946340 5.277986 0.000000 4 O 2.827053 4.930362 4.195696 0.000000 5 H 3.701858 5.062789 4.278841 0.977938 0.000000 6 N 7.611595 7.022740 3.892644 4.852665 4.163871 7 N 5.593768 5.957250 3.874005 2.772322 1.975318 8 N 5.646620 6.176206 2.861619 2.970625 2.555106 9 N 2.567140 5.634838 5.378493 4.193224 5.145062 10 N 9.353011 11.741194 12.349012 11.737615 12.702103 11 C 6.847907 6.485566 4.320898 4.050249 3.207971 12 C 6.915961 6.809244 2.893709 4.278814 3.812728 13 C 4.690563 6.138913 2.742318 2.421633 2.517358 14 C 3.350124 4.911593 2.962152 1.379433 1.911881 15 C 3.673548 3.695942 2.421527 2.480150 2.914412 16 C 3.531139 2.338361 3.596073 2.805055 3.122389 17 C 4.633464 1.341472 3.983955 4.130045 4.337327 18 C 5.564174 2.407495 3.567240 5.047009 5.296064 19 C 5.765913 3.570396 2.346286 4.839490 5.068695 20 C 5.092535 4.064385 1.349504 3.786767 4.024828 21 C 2.868184 4.863693 3.271137 2.399813 3.204931 22 C 1.743837 5.001889 4.693274 2.898244 3.850521 23 C 1.714262 5.959572 7.075311 4.494046 5.399728 24 C 2.543362 6.139580 6.690671 4.927695 5.886108 25 C 3.989046 7.168368 7.754945 6.383558 7.345585 26 C 4.701266 8.068554 9.090561 7.343199 8.292006 27 C 6.077396 9.153027 10.143036 8.678709 9.634350 28 C 6.764029 9.431399 10.037045 9.152980 10.117101 29 C 6.301572 8.686103 8.853659 8.413991 9.368763 30 C 4.985168 7.535434 7.632003 7.028828 7.982281 31 C 8.197655 10.694688 11.302510 10.584052 11.548453 32 H 7.360148 6.738565 5.279102 4.630349 3.695571 33 H 7.417599 7.311903 2.681705 4.964244 4.653026 34 H 2.934569 2.588884 4.472330 2.436791 2.758628 35 H 6.173216 2.683093 4.499259 6.012232 6.312806 36 H 3.746066 5.608960 3.087967 3.329345 4.065804 37 H 2.445022 6.542105 8.104386 5.261993 6.109737 38 H 4.422612 8.095689 9.417931 7.191518 8.108185 39 H 6.775666 9.928780 11.157250 9.470276 10.413411 40 H 7.129313 9.153732 9.004881 9.037374 9.975018 41 H 4.921621 7.097072 6.709212 6.585483 7.511448 42 H 5.273902 6.513165 2.260219 3.356494 3.552813 43 H 4.719052 6.960359 3.799031 2.588046 2.717669 6 7 8 9 10 6 N 0.000000 7 N 2.251077 0.000000 8 N 2.185045 1.350436 0.000000 9 N 8.185063 6.616534 6.142255 0.000000 10 N 15.685425 14.231573 13.667548 7.617425 0.000000 11 C 1.355083 1.320916 2.088257 7.815413 15.418451 12 C 1.321866 2.198734 1.341245 7.191520 14.597060 13 C 3.609417 2.431931 1.454777 4.897387 12.342952 14 C 4.488309 2.867596 2.438340 3.775491 11.377334 15 C 4.920707 3.702462 3.267634 3.605666 10.987559 16 C 5.561493 4.195112 4.197706 4.017702 11.127789 17 C 6.136863 5.131079 5.121609 4.814714 11.367589 18 C 6.382810 5.788803 5.479055 5.081826 11.232107 19 C 5.594070 5.257226 4.679277 5.043099 11.461217 20 C 4.696054 4.176196 3.468324 4.538076 11.505599 21 C 5.778271 4.326964 3.755859 2.409771 9.955348 22 C 7.086839 5.391573 5.042469 1.300385 8.874986 23 C 9.194634 7.252191 7.177558 2.308099 7.765875 24 C 9.303386 7.563142 7.249506 1.377761 6.863420 25 C 10.631009 8.975550 8.576519 2.459713 5.388428 26 C 11.808448 10.034370 9.739732 3.741170 4.831486 27 C 13.043503 11.336722 10.975533 4.879806 3.508939 28 C 13.217031 11.684033 11.179657 5.072747 2.596021 29 C 12.186592 10.799301 10.192019 4.226383 3.509492 30 C 10.858284 9.424969 8.851088 2.840594 4.832996 31 C 14.578911 13.092886 12.552407 6.477335 1.157949 32 H 2.151446 2.100882 3.128877 8.570283 16.176903 33 H 2.152619 3.226337 2.129040 7.332810 14.510734 34 H 5.896180 4.207631 4.476573 4.109324 11.210146 35 H 7.423988 6.872999 6.558818 5.487041 10.944409 36 H 6.020564 4.873080 4.030316 2.567412 9.719299 37 H 10.054219 8.029662 8.069945 3.351369 7.729938 38 H 11.847668 9.945117 9.785309 4.095578 5.635124 39 H 13.954895 12.176111 11.879364 5.845277 3.488051 40 H 12.507637 11.277724 10.570973 4.860855 3.489052 41 H 10.080650 8.798394 8.124814 2.467098 5.651419 42 H 3.931693 3.305276 2.069823 4.942784 12.127627 43 H 4.146695 2.794005 2.086120 5.116963 12.439104 11 12 13 14 15 11 C 0.000000 12 C 2.092607 0.000000 13 C 3.481397 2.537513 0.000000 14 C 4.060374 3.622124 1.516447 0.000000 15 C 4.639600 4.124033 2.681399 1.558999 0.000000 16 C 5.038857 5.058906 3.891784 2.586673 1.482519 17 C 5.740890 5.744718 4.982644 3.820414 2.455135 18 C 6.290523 5.863696 5.295758 4.364635 2.818163 19 C 5.728107 4.914887 4.479241 3.863558 2.420394 20 C 4.797731 3.855397 3.152184 2.664909 1.472721 21 C 5.476481 4.791344 2.596606 1.470538 1.576486 22 C 6.613603 6.176329 3.880122 2.616503 2.672630 23 C 8.507841 8.406037 6.081570 4.784535 4.870101 24 C 8.800173 8.378439 6.033259 4.829373 4.727271 25 C 10.200065 9.648503 7.311087 6.184414 5.970248 26 C 11.284351 10.869690 8.488262 7.328523 7.191222 27 C 12.577246 12.062150 9.693220 8.580300 8.370047 28 C 12.886623 12.165920 9.871378 8.846051 8.513639 29 C 11.959628 11.097594 8.888487 7.934353 7.521183 30 C 10.593973 9.792971 7.560327 6.563385 6.186519 31 C 14.286277 13.505058 11.233566 10.244248 9.876314 32 H 1.080320 3.136832 4.463650 4.876389 5.404420 33 H 3.152195 1.080358 2.873105 4.069485 4.441024 34 H 5.143152 5.496497 4.171185 2.767077 2.224963 35 H 7.355467 6.911960 6.324372 5.354539 3.798263 36 H 5.945204 4.882814 2.758671 2.182518 2.210372 37 H 9.280359 9.329276 7.024365 5.723942 5.842363 38 H 11.210850 10.982917 8.584885 7.380207 7.362682 39 H 13.430157 13.002107 10.607964 9.474527 9.310351 40 H 12.390476 11.379224 9.276287 8.418566 7.923280 41 H 9.917967 8.981855 6.849928 5.939359 5.478375 42 H 4.144764 2.665362 1.087122 2.177087 2.908170 43 H 3.900258 3.168028 1.093398 2.117560 3.551000 16 17 18 19 20 16 C 0.000000 17 C 1.346437 0.000000 18 C 2.416471 1.453959 0.000000 19 C 2.755318 2.366584 1.344980 0.000000 20 C 2.442953 2.734727 2.359850 1.331719 0.000000 21 C 2.636108 3.732688 4.058331 3.631843 2.650238 22 C 3.090915 4.137515 4.655589 4.585885 3.876577 23 C 4.717432 5.573471 6.314885 6.618174 6.136184 24 C 4.828762 5.572763 6.006053 6.185536 5.775411 25 C 6.087692 6.657942 6.903174 7.106524 6.844100 26 C 7.164275 7.722646 8.081896 8.394735 8.151013 27 C 8.371997 8.827382 9.053870 9.367209 9.214941 28 C 8.647278 9.004085 9.004797 9.227657 9.160398 29 C 7.790521 8.120991 7.973863 8.082379 8.028791 30 C 6.477102 6.906511 6.855088 6.938299 6.787273 31 C 10.014115 10.299509 10.217111 10.444226 10.444853 32 H 5.561107 6.184525 6.860648 6.453538 5.634440 33 H 5.549160 6.153363 6.028624 4.910509 3.897442 34 H 1.082962 2.109897 3.401136 3.837980 3.432855 35 H 3.303348 2.191867 1.088475 2.162050 3.331287 36 H 3.478321 4.388367 4.375883 3.700176 2.727572 37 H 5.537132 6.335531 7.166650 7.576998 7.139951 38 H 7.217522 7.850135 8.392587 8.769491 8.462525 39 H 9.236727 9.693418 9.992103 10.363331 10.211530 40 H 8.285656 8.528036 8.199739 8.225630 8.248047 41 H 5.924053 6.328117 6.125619 6.072951 5.923168 42 H 4.313668 5.252709 5.270014 4.253044 2.952606 43 H 4.671859 5.866756 6.283206 5.520800 4.195080 21 22 23 24 25 21 C 0.000000 22 C 1.477719 0.000000 23 C 3.889466 2.424041 0.000000 24 C 3.613500 2.216785 1.368129 0.000000 25 C 4.865417 3.587577 2.539571 1.475126 0.000000 26 C 6.098476 4.721945 3.021802 2.507056 1.401262 27 C 7.283751 5.974166 4.405101 3.778319 2.422001 28 C 7.450557 6.306121 5.207114 4.267419 2.792407 29 C 6.489572 5.518514 4.953818 3.764822 2.422036 30 C 5.127915 4.132345 3.772755 2.485693 1.400655 31 C 8.831571 7.726900 6.620972 5.705478 4.230479 32 H 6.302902 7.329214 9.053150 9.467262 10.897155 33 H 5.004393 6.455935 8.790480 8.600168 9.774205 34 H 2.961726 3.061278 4.264263 4.677649 6.024269 35 H 4.871230 5.274739 6.688022 6.292341 7.004489 36 H 1.085494 2.131769 4.486839 3.912244 4.945674 37 H 4.931704 3.483020 1.080120 2.212488 2.944696 38 H 6.293497 4.840486 2.721769 2.734446 2.162361 39 H 8.228460 6.868789 5.067176 4.654238 3.406313 40 H 6.952109 6.156704 5.897012 4.634952 3.406509 41 H 4.472056 3.734487 4.039802 2.676535 2.147034 42 H 2.751388 4.143489 6.477872 6.199625 7.344739 43 H 3.084920 4.113214 6.090368 6.132587 7.408245 26 27 28 29 30 26 C 0.000000 27 C 1.385682 0.000000 28 C 2.407589 1.400124 0.000000 29 C 2.790275 2.427803 1.398979 0.000000 30 C 2.415895 2.790783 2.407894 1.386851 0.000000 31 C 3.721758 2.455597 1.438072 2.455688 3.722895 32 H 11.919820 13.240317 13.622433 12.748855 11.372963 33 H 11.052710 12.175605 12.160637 11.019578 9.770532 34 H 6.954518 8.233336 8.681059 7.967893 6.638053 35 H 8.131299 8.987195 8.857760 7.845518 6.853370 36 H 6.264517 7.329403 7.313055 6.228221 4.937597 37 H 2.911494 4.245410 5.281892 5.310988 4.313032 38 H 1.084559 2.133346 3.385883 3.874743 3.403825 39 H 2.149158 1.084072 2.156512 3.408447 3.874827 40 H 3.874481 3.408599 2.155324 1.084231 2.150384 41 H 3.394228 3.874148 3.393867 2.147685 1.083430 42 H 8.603569 9.718989 9.744166 8.660575 7.392798 43 H 8.498381 9.714531 9.968327 9.065547 7.751469 31 32 33 34 35 31 C 0.000000 32 H 15.035719 0.000000 33 H 13.451291 4.168248 0.000000 34 H 10.077839 5.535080 6.123614 0.000000 35 H 9.984161 7.894210 7.019712 4.186026 0.000000 36 H 8.632406 6.869181 4.860568 3.972665 5.117799 37 H 6.624103 9.746931 9.768160 4.956038 7.481436 38 H 4.586847 11.772951 11.263212 6.847209 8.505556 39 H 2.673772 14.053831 13.153967 9.017282 9.908371 40 H 2.673977 13.224273 11.204119 8.583619 8.006068 41 H 4.600510 10.744700 8.889331 6.236835 6.162649 42 H 11.052648 5.194042 2.567960 4.798255 6.240403 43 H 11.330094 4.807523 3.518209 4.757807 7.296040 36 37 38 39 40 36 H 0.000000 37 H 5.560039 0.000000 38 H 6.613436 2.249760 0.000000 39 H 8.328278 4.697579 2.460419 0.000000 40 H 6.551156 6.333045 4.958919 4.301276 0.000000 41 H 4.135679 4.786719 4.295930 4.958207 2.483081 42 H 2.486706 7.484916 8.831003 10.685502 8.929144 43 H 3.237820 6.969236 8.525026 10.581347 9.507469 41 42 43 41 H 0.000000 42 H 6.578388 0.000000 43 H 7.128297 1.780556 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): 0.3271996 0.0637418 0.0618359 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 2865.8815020373 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000058 -0.000062 0.000043 Rot= 1.000000 0.000001 -0.000002 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3184. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1793 1301. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3184. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2046 653. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 5 cycles NFock= 5 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 -0.000002521 -0.000004380 -0.000002213 2 9 -0.000002158 -0.000000810 0.000001312 3 9 -0.000003508 0.000000439 0.000002490 4 8 0.000001537 -0.000002308 -0.000005876 5 1 -0.000001454 0.000000949 0.000003055 6 7 0.000002440 0.000006810 -0.000012113 7 7 0.000001626 0.000005016 0.000001182 8 7 -0.000002473 0.000000005 -0.000002441 9 7 -0.000001918 -0.000000716 0.000001146 10 7 -0.000000700 -0.000002453 -0.000000250 11 6 0.000000043 0.000003503 0.000006875 12 6 -0.000003145 -0.000006230 0.000004732 13 6 -0.000003599 0.000000242 -0.000000032 14 6 0.000001409 0.000008478 -0.000001136 15 6 0.000000212 -0.000003792 -0.000002044 16 6 -0.000004827 0.000004302 -0.000000320 17 6 0.000004308 0.000001961 -0.000000729 18 6 -0.000001003 -0.000000318 0.000000385 19 6 0.000000117 0.000005128 -0.000000856 20 6 0.000003901 0.000001976 0.000002034 21 6 0.000000345 -0.000001549 0.000005556 22 6 -0.000000507 -0.000000298 0.000001707 23 6 0.000004728 0.000001861 -0.000003456 24 6 -0.000000260 0.000000924 -0.000000388 25 6 0.000000898 0.000001933 0.000000138 26 6 0.000001961 -0.000001404 -0.000005329 27 6 -0.000000265 0.000002187 0.000004562 28 6 -0.000000024 -0.000005211 -0.000004434 29 6 -0.000001185 -0.000000611 0.000005249 30 6 0.000000271 -0.000009870 -0.000002349 31 6 0.000001943 -0.000005237 0.000006055 32 1 -0.000000003 0.000004034 -0.000002053 33 1 -0.000000856 0.000002427 0.000000489 34 1 0.000000445 0.000000317 -0.000001246 35 1 0.000001412 0.000001332 0.000003277 36 1 0.000000257 0.000001089 -0.000000435 37 1 0.000000681 -0.000001561 -0.000001962 38 1 -0.000000192 -0.000001988 -0.000000500 39 1 0.000000508 -0.000002830 -0.000000736 40 1 0.000000220 -0.000003415 0.000001183 41 1 0.000000589 -0.000001076 0.000000032 42 1 -0.000000463 0.000001354 0.000000407 43 1 0.000001206 -0.000000213 -0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012113 RMS 0.000003035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008371 RMS 0.000001572 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= -3.55D-09 DEPred=-3.38D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.39D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00183 0.00233 0.00673 0.01019 0.01107 Eigenvalues --- 0.01363 0.01449 0.01525 0.01702 0.01786 Eigenvalues --- 0.01796 0.01834 0.01877 0.02009 0.02088 Eigenvalues --- 0.02096 0.02145 0.02148 0.02165 0.02182 Eigenvalues --- 0.02184 0.02206 0.02210 0.02214 0.02337 Eigenvalues --- 0.02389 0.02437 0.02488 0.02519 0.02539 Eigenvalues --- 0.02605 0.02921 0.03373 0.03822 0.04715 Eigenvalues --- 0.05674 0.05837 0.06164 0.06729 0.06995 Eigenvalues --- 0.08451 0.08764 0.09243 0.10651 0.12449 Eigenvalues --- 0.12909 0.15373 0.15797 0.15841 0.15984 Eigenvalues --- 0.15998 0.16000 0.16007 0.16050 0.16160 Eigenvalues --- 0.16385 0.16855 0.17749 0.20410 0.20940 Eigenvalues --- 0.21993 0.22273 0.22848 0.22916 0.23657 Eigenvalues --- 0.23709 0.24013 0.24285 0.24586 0.24691 Eigenvalues --- 0.25003 0.25155 0.26012 0.26320 0.27445 Eigenvalues --- 0.29832 0.30000 0.30665 0.31790 0.32769 Eigenvalues --- 0.33306 0.33694 0.34394 0.34573 0.34883 Eigenvalues --- 0.34979 0.35112 0.35223 0.35304 0.35368 Eigenvalues --- 0.35424 0.35442 0.35604 0.35693 0.35807 Eigenvalues --- 0.35956 0.35988 0.36686 0.40388 0.41920 Eigenvalues --- 0.42459 0.42804 0.43585 0.45747 0.46457 Eigenvalues --- 0.46810 0.47667 0.47996 0.48751 0.49984 Eigenvalues --- 0.50591 0.51518 0.52026 0.53486 0.54056 Eigenvalues --- 0.55390 0.56676 0.58158 0.60293 0.61048 Eigenvalues --- 0.64242 0.66133 1.29931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.48888518D-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: 1.22099 -0.22099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29537 0.00000 0.00000 0.00001 0.00001 3.29538 R2 3.23949 -0.00000 -0.00000 -0.00000 -0.00001 3.23948 R3 2.53501 0.00000 -0.00000 0.00000 -0.00000 2.53501 R4 2.55019 -0.00000 0.00000 -0.00001 -0.00000 2.55019 R5 1.84803 -0.00000 -0.00000 -0.00001 -0.00001 1.84802 R6 2.60675 0.00000 0.00000 0.00001 0.00001 2.60676 R7 2.56074 0.00000 0.00000 0.00001 0.00001 2.56074 R8 2.49796 0.00000 -0.00000 0.00001 0.00000 2.49797 R9 2.55195 -0.00001 0.00000 -0.00001 -0.00001 2.55195 R10 2.49617 0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00001 -0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45737 -0.00000 0.00000 -0.00000 -0.00000 2.45737 R14 2.60359 -0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 0.00000 -0.00000 -0.00000 -0.00000 2.04158 R18 2.86567 -0.00000 0.00000 -0.00001 -0.00000 2.86567 R19 2.05436 0.00000 -0.00000 0.00000 0.00000 2.05436 R20 2.06622 0.00000 -0.00000 0.00000 -0.00000 2.06622 R21 2.94608 -0.00000 -0.00000 -0.00001 -0.00002 2.94606 R22 2.77891 0.00000 -0.00000 0.00000 -0.00000 2.77891 R23 2.80155 0.00000 -0.00000 -0.00000 -0.00000 2.80155 R24 2.78304 0.00000 -0.00001 0.00000 -0.00000 2.78303 R25 2.97913 0.00000 0.00001 0.00001 0.00002 2.97914 R26 2.54440 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04650 0.00000 -0.00000 0.00000 0.00000 2.04650 R28 2.74758 0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 0.00000 0.00000 0.00001 2.54165 R30 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51658 0.00000 0.00000 0.00000 0.00001 2.51659 R32 2.79248 -0.00000 -0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 0.00000 -0.00000 0.00000 -0.00000 2.05129 R34 2.58539 0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78758 -0.00000 0.00000 -0.00000 -0.00000 2.78758 R37 2.64800 -0.00000 0.00000 -0.00000 -0.00000 2.64800 R38 2.64685 -0.00001 0.00000 -0.00001 -0.00000 2.64685 R39 2.61856 0.00000 -0.00000 0.00001 0.00001 2.61857 R40 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R41 2.64585 -0.00000 0.00000 -0.00001 -0.00000 2.64585 R42 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R43 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R44 2.71756 0.00000 -0.00000 0.00000 0.00000 2.71756 R45 2.62077 0.00000 -0.00000 0.00001 0.00000 2.62077 R46 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R47 2.04739 0.00000 -0.00000 0.00000 0.00000 2.04739 A1 1.55345 -0.00000 0.00000 -0.00001 -0.00001 1.55345 A2 1.87032 0.00000 -0.00000 0.00001 0.00001 1.87033 A3 1.79469 -0.00001 -0.00000 -0.00002 -0.00002 1.79467 A4 1.79475 -0.00000 -0.00000 -0.00000 -0.00000 1.79475 A5 1.91189 -0.00000 0.00000 -0.00000 -0.00000 1.91189 A6 2.09723 0.00000 -0.00001 0.00001 0.00000 2.09724 A7 2.27403 -0.00000 0.00001 -0.00000 0.00000 2.27404 A8 1.94954 -0.00000 0.00000 -0.00000 -0.00000 1.94954 A9 1.99893 0.00000 0.00000 0.00001 0.00001 1.99894 A10 2.15933 -0.00000 0.00000 -0.00001 -0.00001 2.15932 A11 2.12492 -0.00000 -0.00000 0.00000 -0.00000 2.12492 A12 1.92448 0.00001 0.00000 0.00001 0.00001 1.92450 A13 2.21673 -0.00000 0.00000 -0.00000 -0.00000 2.21673 A14 2.14195 -0.00000 -0.00000 -0.00001 -0.00001 2.14194 A15 1.92480 0.00000 0.00000 0.00000 0.00000 1.92481 A16 1.88779 -0.00000 0.00000 -0.00000 0.00000 1.88779 A17 1.90383 -0.00000 -0.00000 -0.00000 -0.00000 1.90383 A18 1.96235 -0.00000 -0.00000 -0.00000 -0.00000 1.96234 A19 1.87362 0.00000 -0.00000 0.00000 0.00000 1.87362 A20 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A21 1.97929 -0.00000 0.00000 -0.00000 -0.00000 1.97929 A22 2.00716 0.00000 -0.00000 0.00000 0.00000 2.00716 A23 2.00148 0.00000 -0.00000 -0.00000 -0.00001 2.00148 A24 2.11792 -0.00000 -0.00000 -0.00000 -0.00001 2.11791 A25 2.10746 -0.00000 0.00000 0.00001 0.00001 2.10747 A26 2.03331 0.00000 0.00000 0.00001 0.00002 2.03332 A27 2.14712 -0.00000 0.00000 0.00000 0.00001 2.14713 A28 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A29 2.07688 0.00000 -0.00000 0.00000 -0.00000 2.07688 A30 2.10633 -0.00000 -0.00001 -0.00001 -0.00002 2.10631 A31 2.10043 0.00000 -0.00000 0.00000 0.00000 2.10043 A32 2.08517 -0.00000 -0.00000 -0.00000 -0.00001 2.08516 A33 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A34 2.11022 -0.00000 0.00000 -0.00001 -0.00000 2.11022 A35 2.07439 0.00000 -0.00000 0.00001 0.00001 2.07440 A36 2.08111 0.00000 -0.00000 -0.00000 -0.00001 2.08110 A37 2.01415 0.00000 0.00001 0.00000 0.00001 2.01416 A38 2.06649 0.00000 -0.00001 -0.00000 -0.00001 2.06649 A39 2.18221 -0.00000 0.00000 -0.00001 -0.00001 2.18220 A40 2.15858 -0.00000 -0.00001 -0.00001 -0.00002 2.15856 A41 2.06166 -0.00000 -0.00000 -0.00000 -0.00001 2.06165 A42 2.13118 0.00000 -0.00000 0.00000 -0.00000 2.13118 A43 2.08110 0.00000 0.00001 0.00000 0.00001 2.08111 A44 2.18367 0.00000 0.00000 0.00001 0.00001 2.18368 A45 2.03265 -0.00000 0.00000 -0.00000 0.00000 2.03265 A46 2.13057 0.00000 0.00000 -0.00001 -0.00001 2.13056 A47 1.93594 -0.00000 -0.00000 -0.00001 -0.00001 1.93594 A48 1.94829 0.00000 -0.00000 0.00001 0.00001 1.94830 A49 1.99295 0.00000 -0.00000 0.00001 0.00000 1.99296 A50 2.19254 0.00000 -0.00000 -0.00000 -0.00000 2.19254 A51 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A52 1.93212 0.00000 -0.00000 0.00001 0.00001 1.93213 A53 2.10101 -0.00000 0.00000 -0.00001 -0.00001 2.10100 A54 2.25005 -0.00000 -0.00000 -0.00000 -0.00000 2.25004 A55 1.99664 -0.00000 0.00000 -0.00000 -0.00000 1.99664 A56 2.07844 -0.00000 0.00000 -0.00000 -0.00000 2.07844 A57 2.20807 0.00000 -0.00000 0.00001 0.00001 2.20808 A58 2.11654 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0.00002 3.14153 A77 3.14164 -0.00000 0.00003 -0.00007 -0.00004 3.14160 D1 0.00909 -0.00000 0.00001 -0.00003 -0.00002 0.00907 D2 3.13824 -0.00000 0.00000 -0.00002 -0.00001 3.13823 D3 -0.01028 0.00000 -0.00001 0.00003 0.00003 -0.01025 D4 3.12717 0.00000 0.00000 0.00002 0.00002 3.12718 D5 -0.89476 -0.00000 0.00002 -0.00003 -0.00001 -0.89477 D6 1.65039 -0.00000 0.00001 -0.00003 -0.00002 1.65037 D7 2.87011 0.00000 0.00002 -0.00002 -0.00001 2.87010 D8 -0.00694 0.00000 0.00001 -0.00002 -0.00001 -0.00695 D9 3.13440 -0.00000 0.00000 -0.00001 -0.00000 3.13439 D10 0.00581 -0.00000 -0.00002 0.00002 0.00000 0.00581 D11 -3.13012 0.00000 -0.00000 0.00001 0.00000 -3.13011 D12 -0.00113 -0.00000 -0.00002 0.00001 -0.00001 -0.00114 D13 3.13394 0.00000 -0.00000 0.00002 0.00002 3.13396 D14 0.00510 0.00000 0.00000 0.00001 0.00001 0.00511 D15 -3.13625 0.00000 0.00001 -0.00000 0.00001 -3.13624 D16 -0.00314 0.00000 0.00002 -0.00002 0.00000 -0.00314 D17 3.13307 -0.00000 0.00001 -0.00001 0.00000 3.13308 D18 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0.00000 0.00000 0.00002 0.00002 -0.86788 D37 2.91230 0.00000 0.00001 0.00002 0.00003 2.91233 D38 1.60857 -0.00000 0.00000 0.00001 0.00001 1.60858 D39 -0.04128 -0.00000 0.00000 -0.00000 0.00000 -0.04128 D40 -2.56089 -0.00000 -0.00001 -0.00002 -0.00004 -2.56093 D41 2.45231 -0.00000 0.00000 -0.00001 -0.00001 2.45230 D42 -0.06730 -0.00000 -0.00002 -0.00003 -0.00005 -0.06735 D43 0.07425 -0.00000 -0.00000 -0.00002 -0.00003 0.07422 D44 2.66745 -0.00000 0.00000 0.00000 0.00000 2.66745 D45 -2.39439 -0.00000 -0.00000 -0.00002 -0.00002 -2.39441 D46 0.19881 0.00000 -0.00000 0.00001 0.00001 0.19882 D47 -2.87577 0.00000 -0.00001 -0.00002 -0.00004 -2.87581 D48 0.28054 0.00000 -0.00002 -0.00002 -0.00004 0.28050 D49 -0.28703 0.00000 0.00000 -0.00000 -0.00000 -0.28703 D50 2.86929 0.00000 0.00000 -0.00000 -0.00000 2.86928 D51 2.29139 -0.00000 -0.00001 -0.00003 -0.00004 2.29135 D52 -0.83548 -0.00000 -0.00001 -0.00003 -0.00004 -0.83552 D53 0.07315 0.00000 0.00001 0.00001 0.00002 0.07317 D54 3.07221 0.00000 0.00002 0.00002 0.00004 3.07225 D55 -2.47348 -0.00000 -0.00001 -0.00001 -0.00002 -2.47350 D56 0.52558 -0.00000 -0.00000 -0.00000 -0.00000 0.52557 D57 1.24208 0.00000 0.00001 0.00001 0.00002 1.24209 D58 -2.04205 0.00000 0.00001 0.00002 0.00003 -2.04202 D59 -0.20293 0.00000 0.00001 0.00001 0.00001 -0.20292 D60 -2.55648 0.00000 0.00001 0.00001 0.00002 -2.55646 D61 2.32295 -0.00000 -0.00001 -0.00002 -0.00002 2.32293 D62 -0.03060 -0.00000 -0.00001 -0.00001 -0.00001 -0.03062 D63 3.13483 0.00000 -0.00000 0.00003 0.00003 3.13485 D64 -0.20874 0.00000 0.00000 -0.00000 -0.00000 -0.20874 D65 -0.02159 0.00000 -0.00000 0.00003 0.00003 -0.02156 D66 2.91803 0.00000 0.00000 -0.00000 -0.00000 2.91803 D67 -2.83055 -0.00000 0.00000 -0.00002 -0.00001 -2.83057 D68 0.51538 0.00000 -0.00001 0.00002 0.00001 0.51539 D69 0.50884 0.00000 -0.00000 0.00002 0.00002 0.50886 D70 -2.42841 0.00000 -0.00001 0.00005 0.00004 -2.42837 D71 -0.27318 -0.00000 0.00000 -0.00002 -0.00002 -0.27321 D72 2.64866 -0.00000 0.00001 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-0.00001 -0.00001 0.01675 D91 0.00708 -0.00000 -0.00000 -0.00000 -0.00000 0.00708 D92 -3.12575 -0.00000 -0.00001 -0.00000 -0.00001 -3.12576 D93 3.13510 0.00000 0.00000 0.00000 0.00000 3.13511 D94 -0.00511 0.00000 0.00000 0.00000 0.00001 -0.00510 D95 -0.00559 0.00000 0.00000 0.00000 0.00000 -0.00559 D96 3.13739 0.00000 0.00000 0.00000 0.00000 3.13739 D97 -0.00365 -0.00000 0.00000 -0.00000 0.00000 -0.00365 D98 -3.14096 0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D99 3.12930 0.00000 0.00001 0.00000 0.00001 3.12931 D100 -0.00801 0.00000 0.00000 0.00000 0.00001 -0.00801 D101 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00134 D102 -3.14055 0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D103 3.13599 0.00000 0.00000 0.00000 0.00000 3.13600 D104 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D105 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D107 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D108 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D109 0.00070 0.00000 -0.00000 0.00000 -0.00000 0.00070 D110 3.14089 0.00000 -0.00000 -0.00000 -0.00000 3.14089 D111 -3.13956 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D112 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000388 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-1.243215D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.616707 5.313088 7.283979 2 9 0 -1.113764 7.943087 3.831615 3 9 0 3.891192 9.618248 3.870594 4 8 0 3.105634 5.627749 4.901482 5 1 0 3.254971 5.388005 3.965228 6 7 0 5.273469 7.439441 0.955976 7 7 0 4.363210 6.039118 2.465254 8 7 0 4.956497 7.080280 3.087878 9 7 0 2.048526 7.544128 8.478232 10 7 0 -0.372172 9.400353 15.458185 11 6 0 4.576452 6.300802 1.188201 12 6 0 5.490605 7.904242 2.174232 13 6 0 4.935287 7.172326 4.539585 14 6 0 3.532204 6.929807 5.061267 15 6 0 2.417063 8.010308 4.921888 16 6 0 1.059323 7.519955 4.584320 17 6 0 0.116081 8.375768 4.147551 18 6 0 0.349937 9.806627 4.256889 19 6 0 1.639041 10.186393 4.202385 20 6 0 2.662749 9.349391 4.360289 21 6 0 3.065113 7.582007 6.293720 22 6 0 2.281949 6.923274 7.359727 23 6 0 0.983922 5.532498 8.861993 24 6 0 1.312928 6.768553 9.347486 25 6 0 0.950566 7.317984 10.667643 26 6 0 0.331567 6.522853 11.641369 27 6 0 -0.012259 7.053737 12.874279 28 6 0 0.266297 8.397835 13.150231 29 6 0 0.889284 9.201352 12.189300 30 6 0 1.227393 8.659939 10.958076 31 6 0 -0.087371 8.953220 14.428715 32 1 0 4.216295 5.648082 0.406322 33 1 0 6.011764 8.812354 2.440498 34 1 0 0.827144 6.469055 4.704781 35 1 0 -0.476806 10.444322 4.564489 36 1 0 3.693045 8.373932 6.689769 37 1 0 0.409498 4.748968 9.333983 38 1 0 0.121424 5.477521 11.442906 39 1 0 -0.490499 6.435120 13.625151 40 1 0 1.103260 10.241034 12.410276 41 1 0 1.709585 9.272534 10.205721 42 1 0 5.320239 8.148740 4.822888 43 1 0 5.577651 6.391974 4.956646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127493 0.000000 3 F 5.946334 5.277999 0.000000 4 O 2.827050 4.930388 4.195702 0.000000 5 H 3.701841 5.062819 4.278866 0.977931 0.000000 6 N 7.611630 7.022798 3.892671 4.852705 4.163931 7 N 5.593792 5.957288 3.874010 2.772350 1.975364 8 N 5.646630 6.176216 2.861608 2.970639 2.555138 9 N 2.567148 5.634740 5.378450 4.193224 5.145054 10 N 9.353021 11.740984 12.348927 11.737617 12.702092 11 C 6.847933 6.485622 4.320910 4.050279 3.208020 12 C 6.915972 6.809266 2.893714 4.278831 3.812764 13 C 4.690569 6.138918 2.742302 2.421635 2.517370 14 C 3.350129 4.911598 2.962142 1.379438 1.911888 15 C 3.673560 3.695937 2.421518 2.480148 2.914406 16 C 3.531161 2.338356 3.596071 2.805071 3.122396 17 C 4.633473 1.341472 3.983959 4.130067 4.337349 18 C 5.564160 2.407501 3.567240 5.047018 5.296084 19 C 5.765919 3.570410 2.346287 4.839511 5.068728 20 C 5.092535 4.064386 1.349503 3.786774 4.024846 21 C 2.868186 4.863677 3.271120 2.399812 3.204929 22 C 1.743841 5.001846 4.693250 2.898243 3.850512 23 C 1.714260 5.959525 7.075284 4.494039 5.399708 24 C 2.543367 6.139478 6.690632 4.927695 5.886097 25 C 3.989052 7.168229 7.754894 6.383559 7.345575 26 C 4.701272 8.068352 9.090509 7.343210 8.292002 27 C 6.077405 9.152816 10.142978 8.678721 9.634347 28 C 6.764036 9.431224 10.036979 9.152982 10.117091 29 C 6.301580 8.685985 8.853594 8.413985 9.368749 30 C 4.985174 7.535339 7.631945 7.028819 7.982264 31 C 8.197664 10.694503 11.302440 10.584055 11.548444 32 H 7.360180 6.738635 5.279118 4.630383 3.695619 33 H 7.417594 7.311906 2.681690 4.964246 4.653050 34 H 2.934609 2.588882 4.472324 2.436802 2.758614 35 H 6.173166 2.683094 4.499255 6.012222 6.312813 36 H 3.746069 5.608929 3.087933 3.329346 4.065808 37 H 2.445016 6.542078 8.104363 5.261984 6.109715 38 H 4.422621 8.095459 9.417891 7.191544 8.108193 39 H 6.775672 9.928533 11.157191 9.470292 10.413410 40 H 7.129320 9.153643 9.004810 9.037361 9.974998 41 H 4.921627 7.097038 6.709155 6.585466 7.511426 42 H 5.273903 6.513164 2.260197 3.356494 3.552826 43 H 4.719062 6.960365 3.799012 2.588039 2.717666 6 7 8 9 10 6 N 0.000000 7 N 2.251088 0.000000 8 N 2.185057 1.350432 0.000000 9 N 8.185081 6.616549 6.142261 0.000000 10 N 15.685423 14.231584 13.667551 7.617420 0.000000 11 C 1.355087 1.320915 2.088251 7.815422 15.418448 12 C 1.321868 2.198727 1.341243 7.191523 14.597051 13 C 3.609428 2.431930 1.454777 4.897404 12.342975 14 C 4.488334 2.867608 2.438343 3.775493 11.377331 15 C 4.920712 3.702449 3.267609 3.605652 10.987520 16 C 5.561509 4.195115 4.197692 4.017669 11.127714 17 C 6.136897 5.131097 5.121603 4.814641 11.367436 18 C 6.382849 5.788820 5.479046 5.081717 11.231898 19 C 5.594102 5.257244 4.679271 5.043026 11.461059 20 C 4.696074 4.176199 3.468310 4.538029 11.505505 21 C 5.778293 4.326975 3.755860 2.409767 9.955336 22 C 7.086864 5.391590 5.042475 1.300385 8.874982 23 C 9.194659 7.252208 7.177561 2.308096 7.765889 24 C 9.303408 7.563161 7.249514 1.377760 6.863423 25 C 10.631026 8.975568 8.576528 2.459711 5.388431 26 C 11.808478 10.034402 9.739759 3.741174 4.831495 27 C 13.043529 11.336754 10.975559 4.879810 3.508947 28 C 13.217040 11.684048 11.179664 5.072744 2.596023 29 C 12.186590 10.799303 10.192009 4.226376 3.509484 30 C 10.858284 9.424970 8.851076 2.840584 4.832991 31 C 14.578917 13.092901 12.552414 6.477333 1.157949 32 H 2.151443 2.100880 3.128871 8.570295 16.176901 33 H 2.152620 3.226326 2.129030 7.332795 14.510704 34 H 5.896185 4.207623 4.476553 4.109318 11.210110 35 H 7.424038 6.873017 6.558806 5.486876 10.944104 36 H 6.020581 4.873090 4.030319 2.567415 9.719292 37 H 10.054246 8.029680 8.069947 3.351364 7.729957 38 H 11.847716 9.945168 9.785359 4.095592 5.635132 39 H 13.954927 12.176149 11.879399 5.845282 3.488069 40 H 12.507620 11.277714 10.570947 4.860843 3.489039 41 H 10.080638 8.798382 8.124783 2.467080 5.651410 42 H 3.931704 3.305276 2.069825 4.942794 12.127639 43 H 4.146695 2.793995 2.086119 5.117006 12.439174 11 12 13 14 15 11 C 0.000000 12 C 2.092595 0.000000 13 C 3.481392 2.537513 0.000000 14 C 4.060386 3.622129 1.516446 0.000000 15 C 4.639590 4.124018 2.681385 1.558990 0.000000 16 C 5.038864 5.058899 3.891779 2.586677 1.482517 17 C 5.740918 5.744722 4.982641 3.820416 2.455133 18 C 6.290555 5.863701 5.295743 4.364623 2.818154 19 C 5.728133 4.914892 4.479235 3.863560 2.420403 20 C 4.797739 3.855394 3.152173 2.664903 1.472718 21 C 5.476491 4.791349 2.596609 1.470538 1.576494 22 C 6.613618 6.176336 3.880133 2.616505 2.672631 23 C 8.507858 8.406039 6.081573 4.784531 4.870099 24 C 8.800188 8.378444 6.033277 4.829375 4.727259 25 C 10.200075 9.648506 7.311109 6.184416 5.970228 26 C 11.284373 10.869709 8.488309 7.328536 7.191192 27 C 12.577266 12.062167 9.693266 8.580312 8.370015 28 C 12.886627 12.165919 9.871402 8.846050 8.513613 29 C 11.959623 11.097577 8.888489 7.934343 7.521168 30 C 10.593969 9.792954 7.560324 6.563373 6.186509 31 C 14.286280 13.505055 11.233591 10.244248 9.876286 32 H 1.080320 3.136819 4.463646 4.876403 5.404414 33 H 3.152184 1.080357 2.873093 4.069475 4.440996 34 H 5.143146 5.496481 4.171178 2.767079 2.224959 35 H 7.355508 6.911970 6.324344 5.354509 3.798241 36 H 5.945210 4.882817 2.758680 2.182518 2.210374 37 H 9.280381 9.329278 7.024364 5.723938 5.842366 38 H 11.210889 10.982958 8.584956 7.380235 7.362651 39 H 13.430181 13.002133 10.608022 9.474543 9.310312 40 H 12.390458 11.379191 9.276270 8.418547 7.923267 41 H 9.917952 8.981822 6.849899 5.939336 5.478377 42 H 4.144761 2.665366 1.087122 2.177083 2.908160 43 H 3.900243 3.168021 1.093398 2.117560 3.550990 16 17 18 19 20 16 C 0.000000 17 C 1.346435 0.000000 18 C 2.416466 1.453960 0.000000 19 C 2.755330 2.366596 1.344984 0.000000 20 C 2.442950 2.734725 2.359842 1.331722 0.000000 21 C 2.636114 3.732679 4.058299 3.631830 2.650227 22 C 3.090911 4.137487 4.655534 4.585858 3.876556 23 C 4.717431 5.573446 6.314832 6.618147 6.136162 24 C 4.828734 5.572692 6.005949 6.185470 5.775368 25 C 6.087647 6.657843 6.903034 7.106429 6.844042 26 C 7.164201 7.722502 8.081711 8.394611 8.150942 27 C 8.371922 8.827232 9.053674 9.367074 9.214865 28 C 8.647219 9.003960 9.004623 9.227531 9.160324 29 C 7.790490 8.120909 7.973732 8.082280 8.028731 30 C 6.477081 6.906447 6.854978 6.938218 6.787222 31 C 10.014054 10.299377 10.216927 10.444091 10.444775 32 H 5.561119 6.184563 6.860691 6.453572 5.634452 33 H 5.549139 6.153350 6.028610 4.910492 3.897423 34 H 1.082963 2.109898 3.401135 3.837992 3.432850 35 H 3.303333 2.191864 1.088475 2.162049 3.331273 36 H 3.478316 4.388342 4.375830 3.700139 2.727546 37 H 5.537142 6.335523 7.166613 7.576983 7.139935 38 H 7.217436 7.849972 8.392390 8.769366 8.462457 39 H 9.236636 9.693243 9.991883 10.363181 10.211446 40 H 8.285638 8.527975 8.199630 8.225541 8.247990 41 H 5.924063 6.328101 6.125561 6.072903 5.923133 42 H 4.313664 5.252703 5.269995 4.253031 2.952595 43 H 4.671858 5.866755 6.283192 5.520795 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477717 0.000000 23 C 3.889456 2.424033 0.000000 24 C 3.613495 2.216783 1.368129 0.000000 25 C 4.865411 3.587574 2.539575 1.475126 0.000000 26 C 6.098478 4.721947 3.021804 2.507058 1.401262 27 C 7.283753 5.974170 4.405109 3.778323 2.422004 28 C 7.450550 6.306118 5.207122 4.267420 2.792409 29 C 6.489559 5.518508 4.953828 3.764824 2.422039 30 C 5.127901 4.132337 3.772761 2.485691 1.400653 31 C 8.831564 7.726898 6.620981 5.705480 4.230481 32 H 6.302916 7.329232 9.053175 9.467281 10.897168 33 H 5.004380 6.455924 8.790463 8.600154 9.774190 34 H 2.961739 3.061293 4.264286 4.677648 6.024255 35 H 4.871168 5.274643 6.687920 6.292176 7.004275 36 H 1.085494 2.131770 4.486831 3.912244 4.945675 37 H 4.931694 3.483011 1.080119 2.212486 2.944698 38 H 6.293511 4.840498 2.721770 2.734452 2.162362 39 H 8.228463 6.868792 5.067180 4.654240 3.406313 40 H 6.952089 6.156695 5.897021 4.634951 3.406510 41 H 4.472033 3.734475 4.039809 2.676532 2.147033 42 H 2.751386 4.143492 6.477865 6.199633 7.344751 43 H 3.084930 4.113238 6.090384 6.132629 7.408299 26 27 28 29 30 26 C 0.000000 27 C 1.385685 0.000000 28 C 2.407589 1.400122 0.000000 29 C 2.790276 2.427803 1.398979 0.000000 30 C 2.415891 2.790781 2.407893 1.386853 0.000000 31 C 3.721759 2.455595 1.438073 2.455688 3.722896 32 H 11.919841 13.240336 13.622439 12.748855 11.372964 33 H 11.052713 12.175606 12.160617 11.019540 9.770494 34 H 6.954476 8.233296 8.681035 7.967894 6.638062 35 H 8.131027 8.986906 8.857498 7.845312 6.853193 36 H 6.264533 7.329418 7.313053 6.228205 4.937578 37 H 2.911489 4.245414 5.281902 5.311004 4.313041 38 H 1.084558 2.133345 3.385880 3.874743 3.403823 39 H 2.149158 1.084071 2.156511 3.408447 3.874824 40 H 3.874481 3.408598 2.155324 1.084230 2.150385 41 H 3.394225 3.874147 3.393865 2.147685 1.083430 42 H 8.603607 9.719027 9.744179 8.660565 7.392783 43 H 8.498473 9.714625 9.968390 9.065576 7.751488 31 32 33 34 35 31 C 0.000000 32 H 15.035724 0.000000 33 H 13.451269 4.168237 0.000000 34 H 10.077813 5.535078 6.123587 0.000000 35 H 9.983887 7.894268 7.019701 4.186014 0.000000 36 H 8.632404 6.869189 4.860553 3.972672 5.117713 37 H 6.624116 9.746961 9.768143 4.956071 7.481354 38 H 4.586844 11.772988 11.263239 6.847153 8.505269 39 H 2.673772 14.053853 13.153978 9.017224 9.908051 40 H 2.673979 13.224262 11.204062 8.583631 8.005892 41 H 4.600511 10.744694 8.889274 6.236869 6.162539 42 H 11.052663 5.194039 2.567950 4.798250 6.240368 43 H 11.330161 4.807506 3.518195 4.757804 7.296010 36 37 38 39 40 36 H 0.000000 37 H 5.560028 0.000000 38 H 6.613469 2.249740 0.000000 39 H 8.328299 4.697576 2.460415 0.000000 40 H 6.551126 6.333062 4.958917 4.301276 0.000000 41 H 4.135639 4.786732 4.295929 4.958205 2.483080 42 H 2.486708 7.484906 8.831066 10.685552 8.929114 43 H 3.237841 6.969243 8.525151 10.581459 9.507473 41 42 43 41 H 0.000000 42 H 6.578345 0.000000 43 H 7.128277 1.780556 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): 0.3272016 0.0637421 0.0618363 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 2865.8835484539 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000107 -0.000072 0.000051 Rot= 1.000000 0.000002 -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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3045. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1973 742. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3045. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2900 932. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 5 cycles NFock= 5 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 0.000000640 -0.000001640 -0.000001105 2 9 -0.000002022 0.000000015 0.000000013 3 9 -0.000002703 0.000001600 0.000001755 4 8 0.000000607 0.000000688 -0.000001186 5 1 -0.000000462 0.000000834 -0.000001668 6 7 -0.000001422 0.000003332 -0.000003029 7 7 -0.000000424 0.000003952 -0.000000260 8 7 -0.000001093 0.000000221 -0.000001820 9 7 -0.000001501 -0.000001709 -0.000000090 10 7 0.000000681 -0.000004260 -0.000000742 11 6 0.000000293 0.000001511 0.000001016 12 6 0.000000449 -0.000000156 0.000004442 13 6 -0.000002421 0.000000420 0.000000482 14 6 0.000001692 0.000004620 -0.000002654 15 6 -0.000001556 -0.000002283 -0.000000164 16 6 -0.000002544 0.000001753 -0.000000141 17 6 0.000003424 0.000003568 0.000001319 18 6 0.000000277 -0.000000656 0.000000847 19 6 -0.000001214 0.000001344 0.000000768 20 6 0.000003476 0.000003910 -0.000000129 21 6 -0.000000255 -0.000000560 0.000003345 22 6 -0.000000918 -0.000000614 0.000000070 23 6 0.000001270 0.000001702 -0.000001857 24 6 0.000000767 -0.000000417 -0.000000145 25 6 0.000000874 0.000000171 0.000000428 26 6 0.000000937 -0.000000518 -0.000002543 27 6 0.000000814 0.000000228 0.000000960 28 6 0.000000489 -0.000004543 -0.000001888 29 6 -0.000000990 -0.000002835 0.000003438 30 6 0.000000361 -0.000006597 -0.000001171 31 6 -0.000000028 -0.000002411 0.000005040 32 1 -0.000000235 0.000003289 -0.000002106 33 1 -0.000000433 0.000002879 -0.000000092 34 1 -0.000000077 0.000000672 -0.000000776 35 1 0.000000747 0.000001969 0.000002002 36 1 0.000000316 0.000000928 -0.000000154 37 1 0.000000150 -0.000001761 -0.000001682 38 1 -0.000000296 -0.000002528 -0.000000974 39 1 0.000000296 -0.000003009 -0.000000253 40 1 0.000000374 -0.000002708 0.000001403 41 1 0.000000536 -0.000001227 0.000000157 42 1 -0.000000188 0.000001005 0.000000108 43 1 0.000001313 -0.000000183 -0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006597 RMS 0.000001881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003332 RMS 0.000000817 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= -1.71D-09 DEPred=-1.24D-09 R= 1.38D+00 Trust test= 1.38D+00 RLast= 3.20D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00180 0.00226 0.00478 0.00982 0.01121 Eigenvalues --- 0.01334 0.01448 0.01543 0.01718 0.01787 Eigenvalues --- 0.01797 0.01857 0.01873 0.02001 0.02086 Eigenvalues --- 0.02096 0.02145 0.02149 0.02180 0.02182 Eigenvalues --- 0.02205 0.02208 0.02213 0.02240 0.02323 Eigenvalues --- 0.02392 0.02488 0.02500 0.02522 0.02601 Eigenvalues --- 0.02647 0.02957 0.03454 0.03907 0.04697 Eigenvalues --- 0.05695 0.05878 0.06278 0.06715 0.07009 Eigenvalues --- 0.08413 0.08790 0.09222 0.10772 0.12496 Eigenvalues --- 0.12902 0.15315 0.15809 0.15919 0.15986 Eigenvalues --- 0.15999 0.16001 0.16008 0.16054 0.16208 Eigenvalues --- 0.16377 0.17249 0.17770 0.20335 0.21021 Eigenvalues --- 0.21994 0.22332 0.22789 0.23048 0.23615 Eigenvalues --- 0.23780 0.24088 0.24343 0.24636 0.24793 Eigenvalues --- 0.25000 0.25188 0.26021 0.26274 0.27539 Eigenvalues --- 0.29472 0.30183 0.30645 0.31007 0.32884 Eigenvalues --- 0.33368 0.33994 0.34406 0.34698 0.34932 Eigenvalues --- 0.35029 0.35187 0.35222 0.35298 0.35406 Eigenvalues --- 0.35436 0.35518 0.35566 0.35681 0.35819 Eigenvalues --- 0.35953 0.35998 0.37834 0.40307 0.41940 Eigenvalues --- 0.42499 0.43110 0.45394 0.45755 0.46471 Eigenvalues --- 0.47177 0.47641 0.47983 0.48673 0.50190 Eigenvalues --- 0.50960 0.51619 0.51909 0.53074 0.54414 Eigenvalues --- 0.55197 0.56567 0.57163 0.58590 0.62022 Eigenvalues --- 0.64180 0.70132 1.30558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.90451290D-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= 1.80172476D-03 Quartic linear search produced a step of 0.40204. Iteration 1 RMS(Cart)= 0.00013163 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 3.29538 -0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.23948 -0.00000 -0.00000 -0.00000 -0.00000 3.23948 R3 2.53501 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55019 -0.00000 -0.00000 -0.00000 -0.00000 2.55019 R5 1.84802 0.00000 -0.00001 -0.00000 -0.00001 1.84802 R6 2.60676 0.00000 0.00000 0.00000 0.00000 2.60676 R7 2.56074 0.00000 0.00000 0.00000 0.00001 2.56075 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55195 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45737 -0.00000 -0.00000 -0.00000 -0.00000 2.45737 R14 2.60359 -0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86567 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.94606 0.00000 -0.00001 0.00001 -0.00000 2.94606 R22 2.77891 0.00000 -0.00000 -0.00000 -0.00000 2.77891 R23 2.80155 0.00000 -0.00000 -0.00000 -0.00000 2.80155 R24 2.78303 0.00000 -0.00000 0.00000 -0.00000 2.78303 R25 2.97914 0.00000 0.00001 0.00001 0.00002 2.97916 R26 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 R28 2.74759 -0.00000 0.00000 -0.00001 -0.00000 2.74758 R29 2.54165 -0.00000 0.00000 0.00000 0.00001 2.54166 R30 2.05692 0.00000 -0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 0.00000 0.00000 0.00001 2.51660 R32 2.79248 -0.00000 -0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58539 -0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78758 0.00000 -0.00000 0.00000 0.00000 2.78759 R37 2.64800 -0.00000 -0.00000 -0.00000 -0.00000 2.64800 R38 2.64685 -0.00000 -0.00000 -0.00000 -0.00001 2.64684 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04952 0.00000 -0.00000 0.00000 -0.00000 2.04952 R41 2.64585 -0.00000 -0.00000 -0.00000 -0.00001 2.64584 R42 2.04860 0.00000 -0.00000 -0.00000 -0.00000 2.04860 R43 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64368 R44 2.71756 0.00000 0.00000 0.00000 0.00000 2.71757 R45 2.62077 0.00000 0.00000 0.00000 0.00001 2.62078 R46 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R47 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.55345 -0.00000 -0.00000 -0.00000 -0.00001 1.55344 A2 1.87033 0.00000 0.00000 0.00000 0.00001 1.87034 A3 1.79467 -0.00000 -0.00001 -0.00000 -0.00001 1.79466 A4 1.79475 0.00000 -0.00000 -0.00000 -0.00000 1.79474 A5 1.91189 0.00000 -0.00000 0.00000 0.00000 1.91189 A6 2.09724 0.00000 0.00000 -0.00000 -0.00000 2.09724 A7 2.27404 -0.00000 0.00000 -0.00000 -0.00000 2.27403 A8 1.94954 0.00000 -0.00000 0.00000 -0.00000 1.94954 A9 1.99894 0.00000 0.00001 0.00000 0.00001 1.99895 A10 2.15932 -0.00000 -0.00000 -0.00001 -0.00001 2.15931 A11 2.12492 0.00000 -0.00000 0.00000 0.00000 2.12492 A12 1.92450 0.00000 0.00001 0.00000 0.00001 1.92451 A13 2.21673 -0.00000 -0.00000 -0.00000 -0.00000 2.21673 A14 2.14194 0.00000 -0.00001 0.00000 -0.00000 2.14193 A15 1.92481 -0.00000 0.00000 -0.00000 0.00000 1.92481 A16 1.88779 0.00000 0.00000 0.00000 0.00000 1.88779 A17 1.90383 -0.00000 -0.00000 -0.00000 -0.00001 1.90382 A18 1.96234 0.00000 -0.00000 0.00000 -0.00000 1.96234 A19 1.87362 0.00000 0.00000 0.00000 0.00000 1.87362 A20 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A21 1.97929 -0.00000 -0.00000 -0.00001 -0.00001 1.97928 A22 2.00716 -0.00000 0.00000 -0.00000 0.00000 2.00716 A23 2.00148 0.00000 -0.00000 -0.00001 -0.00001 2.00147 A24 2.11791 0.00000 -0.00000 0.00001 0.00001 2.11792 A25 2.10747 0.00000 0.00000 0.00000 0.00001 2.10747 A26 2.03332 0.00000 0.00001 0.00000 0.00001 2.03333 A27 2.14713 -0.00000 0.00000 0.00001 0.00001 2.14714 A28 1.94625 -0.00000 0.00000 0.00000 0.00000 1.94626 A29 2.07688 0.00000 -0.00000 0.00000 -0.00000 2.07688 A30 2.10631 -0.00000 -0.00001 -0.00001 -0.00002 2.10629 A31 2.10043 -0.00000 0.00000 -0.00000 -0.00000 2.10043 A32 2.08516 0.00000 -0.00000 0.00000 -0.00000 2.08516 A33 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A34 2.11022 -0.00000 -0.00000 -0.00000 -0.00000 2.11021 A35 2.07440 0.00000 0.00000 0.00000 0.00000 2.07440 A36 2.08110 0.00000 -0.00000 0.00000 -0.00000 2.08110 A37 2.01416 0.00000 0.00000 0.00001 0.00002 2.01418 A38 2.06649 0.00000 -0.00000 -0.00000 -0.00000 2.06648 A39 2.18220 -0.00000 -0.00000 -0.00001 -0.00001 2.18219 A40 2.15856 0.00000 -0.00001 -0.00002 -0.00003 2.15854 A41 2.06165 0.00000 -0.00000 -0.00000 -0.00001 2.06165 A42 2.13118 -0.00000 -0.00000 -0.00001 -0.00001 2.13117 A43 2.08111 -0.00000 0.00000 0.00001 0.00002 2.08113 A44 2.18368 0.00000 0.00000 0.00000 0.00000 2.18368 A45 2.03265 -0.00000 0.00000 0.00000 0.00000 2.03265 A46 2.13056 -0.00000 -0.00000 -0.00000 -0.00000 2.13055 A47 1.93594 0.00000 -0.00000 -0.00001 -0.00001 1.93592 A48 1.94830 0.00000 0.00000 0.00000 0.00001 1.94830 A49 1.99296 0.00000 0.00000 0.00000 0.00000 1.99296 A50 2.19254 0.00000 -0.00000 0.00000 -0.00000 2.19254 A51 2.09762 -0.00000 -0.00000 -0.00000 -0.00000 2.09762 A52 1.93213 0.00000 0.00000 0.00001 0.00001 1.93214 A53 2.10100 -0.00000 -0.00000 -0.00001 -0.00001 2.10099 A54 2.25004 0.00000 -0.00000 0.00000 0.00000 2.25004 A55 1.99664 -0.00000 -0.00000 -0.00000 -0.00001 1.99663 A56 2.07844 -0.00000 -0.00000 -0.00000 -0.00000 2.07844 A57 2.20808 0.00000 0.00000 0.00001 0.00001 2.20809 A58 2.11654 0.00000 0.00000 0.00000 0.00000 2.11654 A59 2.08734 -0.00000 -0.00000 -0.00000 -0.00000 2.08734 A60 2.07931 -0.00000 -0.00000 -0.00000 -0.00000 2.07930 A61 2.10655 0.00000 0.00000 0.00000 0.00000 2.10655 A62 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.07602 -0.00000 -0.00000 -0.00000 -0.00001 2.07601 A64 2.08724 0.00000 -0.00000 0.00000 0.00000 2.08724 A65 2.10263 -0.00000 -0.00000 -0.00000 -0.00000 2.10263 A66 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09332 A67 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A68 2.09098 0.00000 -0.00000 0.00000 0.00000 2.09098 A69 2.09249 0.00000 -0.00000 0.00000 0.00000 2.09250 A70 2.08764 0.00000 -0.00000 0.00000 -0.00000 2.08764 A71 2.09284 -0.00000 0.00000 -0.00000 0.00000 2.09284 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 2.10590 0.00000 0.00000 0.00000 0.00000 2.10591 A74 2.07796 -0.00000 -0.00000 -0.00000 -0.00000 2.07796 A75 2.09932 -0.00000 -0.00000 -0.00000 -0.00000 2.09932 A76 3.14153 0.00000 0.00001 0.00001 0.00002 3.14154 A77 3.14160 -0.00000 -0.00002 0.00000 -0.00001 3.14158 D1 0.00907 0.00000 -0.00001 0.00004 0.00003 0.00910 D2 3.13823 0.00000 -0.00001 0.00004 0.00003 3.13826 D3 -0.01025 -0.00000 0.00001 -0.00004 -0.00003 -0.01028 D4 3.12718 -0.00000 0.00001 -0.00000 0.00001 3.12719 D5 -0.89477 -0.00000 -0.00000 0.00001 0.00001 -0.89476 D6 1.65037 0.00000 -0.00001 0.00002 0.00001 1.65039 D7 2.87010 -0.00000 -0.00000 0.00002 0.00002 2.87012 D8 -0.00695 0.00000 -0.00000 0.00003 0.00002 -0.00692 D9 3.13439 0.00000 -0.00000 -0.00000 -0.00000 3.13439 D10 0.00581 -0.00000 0.00000 -0.00001 -0.00001 0.00580 D11 -3.13011 0.00000 0.00000 -0.00000 0.00000 -3.13011 D12 -0.00114 0.00000 -0.00000 0.00002 0.00002 -0.00112 D13 3.13396 0.00000 0.00001 0.00001 0.00002 3.13398 D14 0.00511 -0.00000 0.00000 -0.00003 -0.00002 0.00508 D15 -3.13624 0.00000 0.00000 -0.00000 0.00000 -3.13624 D16 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D17 3.13308 -0.00000 0.00000 -0.00002 -0.00001 3.13306 D18 -3.13737 0.00000 -0.00001 0.00001 -0.00000 -3.13738 D19 -0.00116 -0.00000 -0.00001 -0.00000 -0.00002 -0.00117 D20 -0.83326 -0.00000 -0.00001 -0.00004 -0.00004 -0.83331 D21 -2.98574 0.00000 -0.00001 -0.00004 -0.00004 -2.98578 D22 1.22033 0.00000 -0.00001 -0.00003 -0.00004 1.22029 D23 2.30031 -0.00000 0.00001 -0.00005 -0.00004 2.30027 D24 0.14784 0.00000 0.00001 -0.00005 -0.00004 0.14779 D25 -1.92928 0.00000 0.00001 -0.00005 -0.00004 -1.92932 D26 -0.00517 -0.00000 0.00000 -0.00003 -0.00002 -0.00519 D27 -3.13506 -0.00000 0.00000 -0.00002 -0.00002 -3.13509 D28 -0.00308 -0.00000 0.00001 -0.00001 -0.00000 -0.00308 D29 -3.13760 0.00000 0.00000 0.00001 0.00001 -3.13759 D30 1.20426 -0.00000 0.00001 0.00002 0.00003 1.20429 D31 -1.29872 0.00000 0.00001 0.00002 0.00003 -1.29869 D32 -2.60247 -0.00000 0.00001 0.00001 0.00001 -2.60245 D33 -2.97048 -0.00000 0.00001 0.00002 0.00003 -2.97045 D34 0.80973 0.00000 0.00001 0.00002 0.00003 0.80976 D35 -0.49402 -0.00000 0.00001 0.00001 0.00002 -0.49401 D36 -0.86788 0.00000 0.00001 0.00003 0.00003 -0.86785 D37 2.91233 0.00000 0.00001 0.00002 0.00003 2.91236 D38 1.60858 0.00000 0.00001 0.00001 0.00002 1.60860 D39 -0.04128 0.00000 0.00000 -0.00000 -0.00000 -0.04128 D40 -2.56093 0.00000 -0.00001 -0.00003 -0.00004 -2.56097 D41 2.45230 -0.00000 -0.00000 -0.00000 -0.00000 2.45230 D42 -0.06735 -0.00000 -0.00002 -0.00003 -0.00004 -0.06739 D43 0.07422 -0.00000 -0.00001 -0.00000 -0.00002 0.07421 D44 2.66745 0.00000 0.00000 0.00001 0.00001 2.66746 D45 -2.39441 0.00000 -0.00001 0.00001 0.00000 -2.39441 D46 0.19882 0.00000 0.00000 0.00002 0.00003 0.19884 D47 -2.87581 -0.00000 -0.00002 -0.00001 -0.00002 -2.87583 D48 0.28050 -0.00000 -0.00002 -0.00001 -0.00003 0.28048 D49 -0.28703 0.00000 -0.00000 0.00002 0.00002 -0.28701 D50 2.86928 0.00000 -0.00000 0.00001 0.00001 2.86930 D51 2.29135 -0.00000 -0.00002 -0.00000 -0.00002 2.29133 D52 -0.83552 -0.00000 -0.00002 -0.00001 -0.00002 -0.83555 D53 0.07317 0.00000 0.00001 -0.00002 -0.00001 0.07316 D54 3.07225 -0.00000 0.00002 0.00000 0.00002 3.07227 D55 -2.47350 -0.00000 -0.00001 -0.00004 -0.00005 -2.47355 D56 0.52557 -0.00000 -0.00000 -0.00002 -0.00002 0.52555 D57 1.24209 0.00000 0.00001 -0.00003 -0.00002 1.24207 D58 -2.04202 0.00000 0.00001 -0.00001 0.00001 -2.04201 D59 -0.20292 -0.00000 0.00001 -0.00000 0.00001 -0.20291 D60 -2.55646 0.00000 0.00001 0.00001 0.00002 -2.55644 D61 2.32293 -0.00000 -0.00001 -0.00002 -0.00003 2.32290 D62 -0.03062 -0.00000 -0.00001 -0.00001 -0.00001 -0.03063 D63 3.13485 0.00000 0.00001 -0.00001 0.00000 3.13486 D64 -0.20874 0.00000 -0.00000 -0.00000 -0.00000 -0.20874 D65 -0.02156 0.00000 0.00001 -0.00000 0.00001 -0.02155 D66 2.91803 0.00000 -0.00000 0.00000 0.00000 2.91803 D67 -2.83057 -0.00000 -0.00001 -0.00000 -0.00001 -2.83057 D68 0.51539 0.00000 0.00000 -0.00001 -0.00001 0.51538 D69 0.50886 0.00000 0.00001 -0.00001 0.00000 0.50886 D70 -2.42837 0.00000 0.00001 -0.00001 0.00000 -2.42837 D71 -0.27321 -0.00000 -0.00001 -0.00000 -0.00001 -0.27322 D72 2.64861 -0.00000 -0.00002 0.00001 -0.00001 2.64860 D73 2.73960 0.00000 0.00001 0.00004 0.00005 2.73965 D74 -0.25357 0.00000 0.00001 0.00001 0.00002 -0.25355 D75 -0.12421 0.00000 0.00002 0.00002 0.00004 -0.12417 D76 3.00426 0.00000 0.00002 0.00002 0.00004 3.00429 D77 1.19464 0.00000 0.00001 0.00002 0.00003 1.19467 D78 -1.96008 0.00000 0.00001 0.00002 0.00003 -1.96005 D79 -2.73986 0.00000 0.00000 0.00001 0.00001 -2.73985 D80 0.38860 0.00000 0.00001 0.00000 0.00001 0.38861 D81 0.00986 0.00000 -0.00001 0.00004 0.00002 0.00988 D82 -3.13943 0.00000 -0.00001 0.00002 0.00001 -3.13941 D83 -3.12713 -0.00000 -0.00001 -0.00001 -0.00002 -3.12715 D84 0.00677 -0.00000 -0.00000 -0.00002 -0.00003 0.00675 D85 -3.01931 -0.00000 -0.00004 -0.00017 -0.00021 -3.01951 D86 0.12321 -0.00000 -0.00004 -0.00016 -0.00021 0.12300 D87 0.13030 -0.00000 -0.00005 -0.00015 -0.00020 0.13010 D88 -3.01037 -0.00000 -0.00005 -0.00015 -0.00020 -3.01057 D89 -3.13360 -0.00000 -0.00000 -0.00001 -0.00001 -3.13361 D90 0.01675 -0.00000 -0.00001 -0.00002 -0.00002 0.01673 D91 0.00708 -0.00000 -0.00000 -0.00001 -0.00001 0.00707 D92 -3.12576 -0.00000 -0.00000 -0.00002 -0.00002 -3.12578 D93 3.13511 0.00000 0.00000 0.00000 0.00001 3.13511 D94 -0.00510 0.00000 0.00000 0.00000 0.00001 -0.00510 D95 -0.00559 0.00000 0.00000 0.00001 0.00001 -0.00558 D96 3.13739 0.00000 0.00000 0.00001 0.00001 3.13740 D97 -0.00365 0.00000 0.00000 0.00000 0.00001 -0.00364 D98 -3.14096 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D99 3.12931 0.00000 0.00000 0.00002 0.00002 3.12933 D100 -0.00801 0.00000 0.00000 0.00001 0.00001 -0.00800 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14055 0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D103 3.13600 0.00000 0.00000 0.00001 0.00001 3.13601 D104 -0.00321 0.00000 0.00000 0.00000 0.00001 -0.00320 D105 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D108 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00090 D109 0.00070 0.00000 -0.00000 -0.00000 -0.00000 0.00070 D110 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D111 -3.13956 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D112 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000737 0.000006 NO RMS Displacement 0.000132 0.000004 NO Predicted change in Energy=-8.383087D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.616840 5.313019 7.284020 2 9 0 -1.113785 7.942988 3.831713 3 9 0 3.891146 9.618287 3.870666 4 8 0 3.105693 5.627727 4.901496 5 1 0 3.255028 5.387969 3.965249 6 7 0 5.273393 7.439535 0.955940 7 7 0 4.363236 6.039136 2.465221 8 7 0 4.956482 7.080317 3.087846 9 7 0 2.048564 7.544105 8.478232 10 7 0 -0.372234 9.400455 15.458112 11 6 0 4.576454 6.300845 1.188170 12 6 0 5.490526 7.904321 2.174204 13 6 0 4.935302 7.172338 4.539555 14 6 0 3.532234 6.929800 5.061262 15 6 0 2.417064 8.010271 4.921895 16 6 0 1.059328 7.519895 4.584354 17 6 0 0.116059 8.375695 4.147621 18 6 0 0.349889 9.806554 4.256976 19 6 0 1.638981 10.186369 4.202450 20 6 0 2.662705 9.349376 4.360331 21 6 0 3.065149 7.581984 6.293724 22 6 0 2.282013 6.923237 7.359740 23 6 0 0.984005 5.532462 8.862007 24 6 0 1.312976 6.768530 9.347489 25 6 0 0.950581 7.317982 10.667630 26 6 0 0.331365 6.522928 11.641280 27 6 0 -0.012479 7.053835 12.874179 28 6 0 0.266272 8.397876 13.150193 29 6 0 0.889468 9.201319 12.189336 30 6 0 1.227594 8.659882 10.958124 31 6 0 -0.087415 8.953284 14.428664 32 1 0 4.216319 5.648121 0.406284 33 1 0 6.011632 8.812461 2.440478 34 1 0 0.827176 6.468987 4.704802 35 1 0 -0.476862 10.444224 4.564607 36 1 0 3.693058 8.373935 6.689756 37 1 0 0.409605 4.748918 9.334004 38 1 0 0.121049 5.477641 11.442768 39 1 0 -0.490889 6.435274 13.624988 40 1 0 1.103594 10.240959 12.410357 41 1 0 1.709949 9.272421 10.205826 42 1 0 5.320251 8.148751 4.822867 43 1 0 5.577685 6.391984 4.956585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127521 0.000000 3 F 5.946326 5.278019 0.000000 4 O 2.827039 4.930403 4.195726 0.000000 5 H 3.701826 5.062853 4.278923 0.977928 0.000000 6 N 7.611639 7.022790 3.892710 4.852729 4.163972 7 N 5.593815 5.957325 3.874077 2.772383 1.975406 8 N 5.646630 6.176220 2.861650 2.970650 2.555157 9 N 2.567153 5.634688 5.378383 4.193217 5.145045 10 N 9.353038 11.740837 12.348796 11.737615 12.702085 11 C 6.847957 6.485660 4.320978 4.050311 3.208065 12 C 6.915961 6.809241 2.893731 4.278835 3.812784 13 C 4.690560 6.138925 2.742324 2.421630 2.517364 14 C 3.350130 4.911603 2.962145 1.379440 1.911891 15 C 3.673576 3.695933 2.421512 2.480150 2.914416 16 C 3.531192 2.338353 3.596081 2.805083 3.122418 17 C 4.633500 1.341473 3.983971 4.130081 4.337383 18 C 5.564172 2.407503 3.567237 5.047025 5.296114 19 C 5.765944 3.570424 2.346283 4.839538 5.068778 20 C 5.092541 4.064387 1.349501 3.786789 4.024883 21 C 2.868185 4.863674 3.271088 2.399805 3.204926 22 C 1.743843 5.001831 4.693213 2.898234 3.850503 23 C 1.714257 5.959465 7.075234 4.494028 5.399691 24 C 2.543374 6.139407 6.690566 4.927690 5.886087 25 C 3.989059 7.168125 7.754809 6.383555 7.345565 26 C 4.701280 8.068108 9.090420 7.343226 8.292007 27 C 6.077417 9.152577 10.142877 8.678736 9.634352 28 C 6.764049 9.431095 10.036869 9.152980 10.117084 29 C 6.301593 8.685982 8.853486 8.413966 9.368730 30 C 4.985182 7.535365 7.631848 7.028795 7.982242 31 C 8.197679 10.694368 11.302323 10.584054 11.548439 32 H 7.360220 6.738693 5.279194 4.630425 3.695672 33 H 7.417560 7.311846 2.681651 4.964234 4.653057 34 H 2.934654 2.588880 4.472336 2.436810 2.758623 35 H 6.173173 2.683093 4.499247 6.012225 6.312840 36 H 3.746070 5.608910 3.087867 3.329344 4.065808 37 H 2.445007 6.542019 8.104317 5.261970 6.109693 38 H 4.422632 8.095117 9.417819 7.191583 8.108215 39 H 6.775681 9.928215 11.157088 9.470314 10.413419 40 H 7.129330 9.153720 9.004693 9.037329 9.974970 41 H 4.921634 7.097196 6.709061 6.585425 7.511394 42 H 5.273889 6.513183 2.260214 3.356488 3.552826 43 H 4.719048 6.960368 3.799035 2.588023 2.717633 6 7 8 9 10 6 N 0.000000 7 N 2.251096 0.000000 8 N 2.185062 1.350430 0.000000 9 N 8.185067 6.616566 6.142259 0.000000 10 N 15.685385 14.231598 13.667543 7.617416 0.000000 11 C 1.355090 1.320914 2.088245 7.815429 15.418442 12 C 1.321870 2.198724 1.341241 7.191497 14.597006 13 C 3.609432 2.431927 1.454777 4.897412 12.342987 14 C 4.488333 2.867625 2.438341 3.775491 11.377324 15 C 4.920686 3.702460 3.267598 3.605639 10.987478 16 C 5.561492 4.195138 4.197688 4.017644 11.127645 17 C 6.136881 5.131130 5.121604 4.814594 11.367312 18 C 6.382829 5.788850 5.479045 5.081650 11.231732 19 C 5.594093 5.257288 4.679286 5.042978 11.460915 20 C 4.696069 4.176235 3.468323 4.537982 11.505399 21 C 5.778285 4.326991 3.755858 2.409762 9.955322 22 C 7.086859 5.391609 5.042474 1.300385 8.874980 23 C 9.194655 7.252227 7.177560 2.308090 7.765910 24 C 9.303400 7.563182 7.249516 1.377758 6.863430 25 C 10.631011 8.975588 8.576529 2.459708 5.388437 26 C 11.808484 10.034446 9.739796 3.741183 4.831503 27 C 13.043528 11.336794 10.975591 4.879817 3.508954 28 C 13.217015 11.684066 11.179662 5.072742 2.596025 29 C 12.186544 10.799300 10.191976 4.226364 3.509479 30 C 10.858242 9.424965 8.851039 2.840566 4.832990 31 C 14.578889 13.092919 12.552413 6.477332 1.157949 32 H 2.151439 2.100880 3.128866 8.570312 16.176908 33 H 2.152621 3.226323 2.129026 7.332742 14.510627 34 H 5.896166 4.207638 4.476543 4.109311 11.210074 35 H 7.424019 6.873047 6.558805 5.486796 10.943896 36 H 6.020565 4.873102 4.030315 2.567416 9.719281 37 H 10.054244 8.029698 8.069945 3.351359 7.729991 38 H 11.847753 9.945239 9.785434 4.095616 5.635138 39 H 13.954937 12.176201 11.879449 5.845292 3.488082 40 H 12.507553 11.277692 10.570886 4.860823 3.489029 41 H 10.080576 8.798355 8.124712 2.467047 5.651405 42 H 3.931706 3.305276 2.069825 4.942795 12.127637 43 H 4.146700 2.793973 2.086116 5.117037 12.439232 11 12 13 14 15 11 C 0.000000 12 C 2.092588 0.000000 13 C 3.481387 2.537510 0.000000 14 C 4.060396 3.622113 1.516444 0.000000 15 C 4.639591 4.123979 2.681388 1.558989 0.000000 16 C 5.038882 5.058866 3.891784 2.586681 1.482515 17 C 5.740947 5.744690 4.982648 3.820420 2.455129 18 C 6.290582 5.863667 5.295749 4.364620 2.818148 19 C 5.728170 4.914868 4.479258 3.863575 2.420417 20 C 4.797768 3.855374 3.152192 2.664908 1.472717 21 C 5.476499 4.791326 2.596612 1.470536 1.576503 22 C 6.613631 6.176315 3.880134 2.616505 2.672634 23 C 8.507872 8.406019 6.081574 4.784526 4.870080 24 C 8.800200 8.378423 6.033286 4.829375 4.727242 25 C 10.200083 9.648481 7.311123 6.184415 5.970202 26 C 11.284397 10.869716 8.488373 7.328557 7.191138 27 C 12.577285 12.062166 9.693324 8.580329 8.369962 28 C 12.886629 12.165885 9.871417 8.846048 8.513579 29 C 11.959610 11.097514 8.888458 7.934321 7.521160 30 C 10.593956 9.792890 7.560285 6.563347 6.186509 31 C 14.286280 13.505019 11.233607 10.244246 9.876252 32 H 1.080320 3.136811 4.463642 4.876421 5.404425 33 H 3.152178 1.080357 2.873085 4.069439 4.440930 34 H 5.143156 5.496448 4.171176 2.767083 2.224956 35 H 7.355537 6.911936 6.324349 5.354503 3.798235 36 H 5.945211 4.882790 2.758690 2.182518 2.210372 37 H 9.280395 9.329259 7.024361 5.723931 5.842347 38 H 11.210936 10.983002 8.585068 7.380283 7.362587 39 H 13.430208 13.002149 10.608106 9.474571 9.310244 40 H 12.390430 11.379099 9.276203 8.418508 7.923272 41 H 9.917925 8.981727 6.849809 5.939288 5.478409 42 H 4.144758 2.665362 1.087121 2.177080 2.908175 43 H 3.900221 3.168028 1.093399 2.117562 3.550997 16 17 18 19 20 16 C 0.000000 17 C 1.346434 0.000000 18 C 2.416462 1.453958 0.000000 19 C 2.755347 2.366609 1.344988 0.000000 20 C 2.442950 2.734722 2.359833 1.331726 0.000000 21 C 2.636119 3.732676 4.058287 3.631833 2.650217 22 C 3.090911 4.137475 4.655509 4.585848 3.876536 23 C 4.717402 5.573396 6.314767 6.618106 6.136119 24 C 4.828700 5.572632 6.005868 6.185414 5.775317 25 C 6.087598 6.657756 6.902920 7.106342 6.843972 26 C 7.164082 7.722307 8.081490 8.394454 8.150839 27 C 8.371808 8.827041 9.053450 9.366909 9.214756 28 C 8.647160 9.003853 9.004480 9.227413 9.160236 29 C 7.790494 8.120899 7.973693 8.082230 8.028675 30 C 6.477100 6.906462 6.854969 6.938194 6.787180 31 C 10.013993 10.299265 10.216777 10.443965 10.444682 32 H 5.561150 6.184609 6.860734 6.453622 5.634491 33 H 5.549077 6.153282 6.028534 4.910422 3.897362 34 H 1.082963 2.109899 3.401133 3.838010 3.432851 35 H 3.303328 2.191859 1.088475 2.162045 3.331261 36 H 3.478310 4.388323 4.375796 3.700114 2.727515 37 H 5.537114 6.335476 7.166551 7.576945 7.139895 38 H 7.217272 7.849708 8.392107 8.769176 8.462344 39 H 9.236484 9.692993 9.991601 10.362977 10.211319 40 H 8.285679 8.528028 8.199659 8.225531 8.247950 41 H 5.924155 6.328227 6.125673 6.072962 5.923131 42 H 4.313678 5.252721 5.270014 4.253065 2.952625 43 H 4.671861 5.866761 6.283199 5.520821 4.195092 21 22 23 24 25 21 C 0.000000 22 C 1.477714 0.000000 23 C 3.889445 2.424023 0.000000 24 C 3.613489 2.216780 1.368130 0.000000 25 C 4.865403 3.587572 2.539581 1.475127 0.000000 26 C 6.098485 4.721955 3.021807 2.507061 1.401261 27 C 7.283757 5.974176 4.405119 3.778329 2.422006 28 C 7.450540 6.306117 5.207137 4.267424 2.792413 29 C 6.489536 5.518500 4.953844 3.764826 2.422041 30 C 5.127874 4.132324 3.772770 2.485688 1.400650 31 C 8.831555 7.726899 6.620999 5.705487 4.230488 32 H 6.302933 7.329257 9.053203 9.467305 10.897187 33 H 5.004333 6.455879 8.790420 8.600107 9.774137 34 H 2.961749 3.061305 4.264274 4.677635 6.024229 35 H 4.871151 5.274610 6.687839 6.292076 7.004133 36 H 1.085494 2.131772 4.486827 3.912246 4.945675 37 H 4.931681 3.483001 1.080119 2.212486 2.944708 38 H 6.293539 4.840520 2.721769 2.734461 2.162364 39 H 8.228474 6.868801 5.067186 4.654244 3.406314 40 H 6.952054 6.156678 5.897036 4.634951 3.406510 41 H 4.471989 3.734452 4.039819 2.676528 2.147030 42 H 2.751387 4.143489 6.477859 6.199635 7.344756 43 H 3.084943 4.113251 6.090402 6.132664 7.408346 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407589 1.400119 0.000000 29 C 2.790273 2.427799 1.398978 0.000000 30 C 2.415885 2.790777 2.407894 1.386855 0.000000 31 C 3.721762 2.455595 1.438075 2.455690 3.722900 32 H 11.919869 13.240361 13.622453 12.748861 11.372972 33 H 11.052699 12.175582 12.160552 11.019438 9.770393 34 H 6.954384 8.233212 8.681005 7.967921 6.638101 35 H 8.130750 8.986622 8.857318 7.845264 6.853182 36 H 6.264567 7.329445 7.313049 6.228167 4.937534 37 H 2.911487 4.245425 5.281926 5.311033 4.313063 38 H 1.084558 2.133343 3.385877 3.874740 3.403819 39 H 2.149159 1.084070 2.156509 3.408444 3.874820 40 H 3.874477 3.408594 2.155323 1.084229 2.150387 41 H 3.394221 3.874144 3.393866 2.147686 1.083430 42 H 8.603664 9.719078 9.744184 8.660520 7.392731 43 H 8.498598 9.714745 9.968446 9.065563 7.751459 31 32 33 34 35 31 C 0.000000 32 H 15.035736 0.000000 33 H 13.451201 4.168230 0.000000 34 H 10.077782 5.535103 6.123530 0.000000 35 H 9.983697 7.894314 7.019625 4.186011 0.000000 36 H 8.632400 6.869198 4.860499 3.972675 5.117675 37 H 6.624144 9.746990 9.768101 4.956058 7.481276 38 H 4.586843 11.773032 11.263269 6.847012 8.504914 39 H 2.673772 14.053880 13.153976 9.017103 9.907694 40 H 2.673981 13.224257 11.203925 8.583692 8.005933 41 H 4.600514 10.744695 8.889133 6.236970 6.162680 42 H 11.052668 5.194037 2.567937 4.798257 6.240387 43 H 11.330220 4.807482 3.518212 4.757799 7.296015 36 37 38 39 40 36 H 0.000000 37 H 5.560024 0.000000 38 H 6.613539 2.249708 0.000000 39 H 8.328342 4.697577 2.460409 0.000000 40 H 6.551060 6.333095 4.958914 4.301272 0.000000 41 H 4.135547 4.786758 4.295927 4.958201 2.483081 42 H 2.486712 7.484896 8.831173 10.685630 8.929028 43 H 3.237874 6.969255 8.525343 10.581620 9.507409 41 42 43 41 H 0.000000 42 H 6.578234 0.000000 43 H 7.128172 1.780556 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): 0.3272014 0.0637424 0.0618367 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 2865.8847367275 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000213 -0.000143 0.000100 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1793. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2457 1735. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1793. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2878 1786. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 5 cycles NFock= 5 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 -0.000001267 0.000002142 -0.000001708 2 9 -0.000001112 0.000001040 -0.000000003 3 9 -0.000000598 0.000000491 0.000001016 4 8 -0.000000094 0.000001953 -0.000000224 5 1 -0.000000395 0.000000614 -0.000004081 6 7 -0.000000915 -0.000000785 0.000002838 7 7 0.000001751 0.000001614 -0.000000643 8 7 -0.000001576 0.000001717 -0.000000233 9 7 -0.000001562 -0.000001414 -0.000001619 10 7 0.000000894 -0.000005044 -0.000000502 11 6 -0.000003411 0.000003043 -0.000004002 12 6 0.000001504 0.000004202 0.000002665 13 6 -0.000001493 0.000001319 -0.000000181 14 6 0.000001460 0.000002335 -0.000001325 15 6 -0.000001836 -0.000000630 0.000001789 16 6 -0.000000378 -0.000000014 -0.000000324 17 6 0.000001882 0.000003283 0.000000908 18 6 0.000000272 0.000000590 0.000000895 19 6 -0.000001772 -0.000001717 0.000002177 20 6 0.000002861 0.000004567 -0.000001089 21 6 0.000000235 0.000000592 0.000001374 22 6 0.000001244 -0.000001162 -0.000000174 23 6 0.000002044 -0.000001123 0.000001566 24 6 -0.000001385 -0.000000788 -0.000001022 25 6 0.000000315 -0.000001646 0.000000225 26 6 -0.000000101 -0.000000746 -0.000000033 27 6 0.000001211 -0.000002615 -0.000001795 28 6 0.000000338 -0.000003226 0.000000371 29 6 -0.000000076 -0.000003857 0.000001086 30 6 0.000000758 -0.000002604 0.000000507 31 6 -0.000000040 -0.000001333 0.000003143 32 1 -0.000000346 0.000002727 -0.000001718 33 1 -0.000000130 0.000002707 -0.000000198 34 1 -0.000000292 0.000000788 -0.000000372 35 1 0.000000237 0.000001904 0.000001643 36 1 0.000000467 0.000000401 0.000000115 37 1 0.000000247 -0.000001886 -0.000001071 38 1 -0.000000205 -0.000002625 -0.000001220 39 1 0.000000145 -0.000003195 -0.000000035 40 1 0.000000435 -0.000002175 0.000001447 41 1 0.000000258 -0.000001422 0.000000578 42 1 -0.000000090 0.000001508 -0.000000088 43 1 0.000000517 0.000000470 -0.000000685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005044 RMS 0.000001693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003414 RMS 0.000000771 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= -7.53D-10 DEPred=-8.38D-10 R= 8.98D-01 Trust test= 8.98D-01 RLast= 4.69D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00141 0.00205 0.00406 0.00974 0.01140 Eigenvalues --- 0.01327 0.01448 0.01534 0.01714 0.01786 Eigenvalues --- 0.01801 0.01870 0.01881 0.02040 0.02082 Eigenvalues --- 0.02096 0.02145 0.02148 0.02179 0.02182 Eigenvalues --- 0.02204 0.02207 0.02213 0.02315 0.02381 Eigenvalues --- 0.02420 0.02488 0.02518 0.02542 0.02592 Eigenvalues --- 0.02942 0.03342 0.03656 0.04244 0.04746 Eigenvalues --- 0.05707 0.05885 0.06264 0.06706 0.07038 Eigenvalues --- 0.08482 0.08797 0.09182 0.10867 0.12715 Eigenvalues --- 0.12866 0.14992 0.15812 0.15924 0.15992 Eigenvalues --- 0.15999 0.16001 0.16004 0.16027 0.16067 Eigenvalues --- 0.16404 0.17419 0.17797 0.20290 0.21006 Eigenvalues --- 0.22011 0.22364 0.22730 0.22962 0.23648 Eigenvalues --- 0.23830 0.24106 0.24273 0.24639 0.24772 Eigenvalues --- 0.24986 0.25134 0.25942 0.26162 0.27675 Eigenvalues --- 0.29740 0.30153 0.30890 0.31095 0.32929 Eigenvalues --- 0.33371 0.34264 0.34412 0.34850 0.34938 Eigenvalues --- 0.35064 0.35215 0.35264 0.35294 0.35401 Eigenvalues --- 0.35438 0.35533 0.35648 0.35758 0.35894 Eigenvalues --- 0.35953 0.36033 0.38954 0.40067 0.41923 Eigenvalues --- 0.42504 0.44019 0.45674 0.45915 0.46443 Eigenvalues --- 0.46718 0.47679 0.48020 0.49016 0.50210 Eigenvalues --- 0.50900 0.51601 0.51709 0.52542 0.54176 Eigenvalues --- 0.55087 0.55698 0.57474 0.58476 0.61956 Eigenvalues --- 0.64226 0.70534 1.30076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.11777441D-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= 1.40742215D-03 Quartic linear search produced a step of 0.01075. Iteration 1 RMS(Cart)= 0.00016182 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 3.29539 -0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.23948 0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55019 -0.00000 -0.00000 -0.00000 -0.00000 2.55019 R5 1.84802 0.00000 -0.00000 -0.00000 -0.00000 1.84801 R6 2.60676 -0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56075 -0.00000 0.00000 0.00000 0.00000 2.56075 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 -0.00000 -0.00000 -0.00000 2.49616 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45737 -0.00000 -0.00000 -0.00000 -0.00000 2.45737 R14 2.60359 0.00000 -0.00000 -0.00000 -0.00000 2.60358 R15 2.18821 -0.00000 -0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 -0.00000 0.00000 0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94606 -0.00000 -0.00000 -0.00001 -0.00001 2.94605 R22 2.77891 0.00000 -0.00000 -0.00000 -0.00000 2.77891 R23 2.80155 0.00000 -0.00000 -0.00001 -0.00001 2.80154 R24 2.78303 0.00000 -0.00000 -0.00001 -0.00001 2.78303 R25 2.97916 -0.00000 0.00000 0.00002 0.00002 2.97918 R26 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 R28 2.74758 -0.00000 -0.00000 -0.00000 -0.00000 2.74758 R29 2.54166 -0.00000 0.00000 0.00001 0.00001 2.54166 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51660 -0.00000 0.00000 0.00001 0.00001 2.51660 R32 2.79248 0.00000 -0.00000 -0.00000 -0.00000 2.79247 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58539 -0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 -0.00000 0.00000 0.00000 0.00000 2.78759 R37 2.64800 -0.00000 -0.00000 -0.00000 -0.00000 2.64800 R38 2.64684 -0.00000 -0.00000 -0.00000 -0.00000 2.64684 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04952 0.00000 -0.00000 -0.00000 -0.00000 2.04952 R41 2.64584 -0.00000 -0.00000 -0.00000 -0.00000 2.64584 R42 2.04860 0.00000 -0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 -0.00000 -0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 0.00000 0.00000 0.00000 0.00000 2.71757 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 -0.00000 -0.00000 -0.00000 2.04890 R47 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.55344 0.00000 -0.00000 -0.00000 -0.00000 1.55343 A2 1.87034 0.00000 0.00000 0.00000 0.00000 1.87034 A3 1.79466 0.00000 -0.00000 -0.00000 -0.00001 1.79466 A4 1.79474 0.00000 -0.00000 -0.00000 -0.00000 1.79474 A5 1.91189 0.00000 0.00000 0.00000 0.00000 1.91190 A6 2.09724 -0.00000 -0.00000 -0.00001 -0.00001 2.09723 A7 2.27403 -0.00000 -0.00000 0.00000 0.00000 2.27404 A8 1.94954 0.00000 -0.00000 0.00000 0.00000 1.94954 A9 1.99895 -0.00000 0.00000 0.00000 0.00000 1.99895 A10 2.15931 0.00000 -0.00000 -0.00001 -0.00001 2.15930 A11 2.12492 0.00000 0.00000 0.00000 0.00000 2.12493 A12 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A13 2.21673 0.00000 -0.00000 -0.00000 -0.00000 2.21673 A14 2.14193 0.00000 -0.00000 -0.00000 -0.00000 2.14193 A15 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92480 A16 1.88779 0.00000 0.00000 0.00000 0.00000 1.88780 A17 1.90382 0.00000 -0.00000 -0.00000 -0.00000 1.90382 A18 1.96234 0.00000 -0.00000 -0.00000 -0.00000 1.96234 A19 1.87362 0.00000 0.00000 0.00000 0.00000 1.87363 A20 1.91090 -0.00000 -0.00000 0.00000 0.00000 1.91090 A21 1.97928 -0.00000 -0.00000 -0.00000 -0.00000 1.97928 A22 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A23 2.00147 0.00000 -0.00000 -0.00000 -0.00000 2.00147 A24 2.11792 0.00000 0.00000 -0.00000 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2.08113 -0.00000 0.00000 0.00001 0.00001 2.08115 A44 2.18368 0.00000 0.00000 0.00001 0.00001 2.18369 A45 2.03265 -0.00000 0.00000 0.00000 0.00000 2.03265 A46 2.13055 -0.00000 -0.00000 -0.00000 -0.00000 2.13055 A47 1.93592 0.00000 -0.00000 -0.00001 -0.00001 1.93591 A48 1.94830 0.00000 0.00000 0.00000 0.00000 1.94831 A49 1.99296 -0.00000 0.00000 0.00000 0.00000 1.99296 A50 2.19254 0.00000 -0.00000 0.00000 0.00000 2.19254 A51 2.09762 -0.00000 -0.00000 -0.00000 -0.00000 2.09762 A52 1.93214 -0.00000 0.00000 0.00001 0.00001 1.93215 A53 2.10099 0.00000 -0.00000 -0.00001 -0.00001 2.10099 A54 2.25004 0.00000 0.00000 0.00000 0.00000 2.25004 A55 1.99663 -0.00000 -0.00000 -0.00001 -0.00001 1.99663 A56 2.07844 -0.00000 -0.00000 -0.00000 -0.00000 2.07844 A57 2.20809 0.00000 0.00000 0.00001 0.00001 2.20809 A58 2.11654 0.00000 0.00000 0.00000 0.00000 2.11655 A59 2.08734 0.00000 -0.00000 0.00000 0.00000 2.08734 A60 2.07930 -0.00000 -0.00000 -0.00000 -0.00000 2.07930 A61 2.10655 0.00000 0.00000 0.00000 0.00000 2.10655 A62 2.10059 -0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.07601 0.00000 -0.00000 -0.00001 -0.00001 2.07601 A64 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A65 2.10263 -0.00000 -0.00000 -0.00000 -0.00000 2.10262 A66 2.09332 -0.00000 0.00000 0.00000 0.00000 2.09332 A67 2.09971 -0.00000 -0.00000 -0.00000 -0.00000 2.09971 A68 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A69 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A70 2.08764 0.00000 -0.00000 0.00000 0.00000 2.08764 A71 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A72 2.10270 -0.00000 -0.00000 -0.00000 -0.00000 2.10270 A73 2.10591 -0.00000 0.00000 0.00000 0.00000 2.10591 A74 2.07796 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A75 2.09932 0.00000 -0.00000 -0.00000 -0.00000 2.09932 A76 3.14154 -0.00000 0.00000 0.00001 0.00001 3.14155 A77 3.14158 0.00000 -0.00000 -0.00001 -0.00001 3.14157 D1 0.00910 -0.00000 0.00000 -0.00005 -0.00005 0.00906 D2 3.13826 -0.00000 0.00000 -0.00002 -0.00002 3.13824 D3 -0.01028 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0.00001 -0.04126 D40 -2.56097 0.00000 -0.00000 -0.00002 -0.00002 -2.56099 D41 2.45230 -0.00000 -0.00000 -0.00001 -0.00001 2.45229 D42 -0.06739 0.00000 -0.00000 -0.00004 -0.00004 -0.06744 D43 0.07421 -0.00000 -0.00000 -0.00001 -0.00001 0.07420 D44 2.66746 0.00000 0.00000 0.00002 0.00002 2.66748 D45 -2.39441 -0.00000 0.00000 -0.00001 -0.00001 -2.39442 D46 0.19884 0.00000 0.00000 0.00002 0.00002 0.19886 D47 -2.87583 0.00000 -0.00000 -0.00003 -0.00003 -2.87586 D48 0.28048 0.00000 -0.00000 -0.00003 -0.00003 0.28045 D49 -0.28701 -0.00000 0.00000 0.00000 0.00000 -0.28701 D50 2.86930 -0.00000 0.00000 0.00000 0.00000 2.86930 D51 2.29133 -0.00000 -0.00000 -0.00003 -0.00003 2.29130 D52 -0.83555 -0.00000 -0.00000 -0.00003 -0.00003 -0.83558 D53 0.07316 0.00000 -0.00000 0.00002 0.00002 0.07318 D54 3.07227 -0.00000 0.00000 0.00003 0.00003 3.07230 D55 -2.47355 0.00000 -0.00000 -0.00002 -0.00002 -2.47357 D56 0.52555 0.00000 -0.00000 -0.00001 -0.00001 0.52554 D57 1.24207 0.00000 -0.00000 0.00000 0.00000 1.24208 D58 -2.04201 -0.00000 0.00000 0.00002 0.00002 -2.04199 D59 -0.20291 -0.00000 0.00000 0.00001 0.00001 -0.20290 D60 -2.55644 -0.00000 0.00000 0.00002 0.00002 -2.55642 D61 2.32290 0.00000 -0.00000 -0.00001 -0.00001 2.32289 D62 -0.03063 0.00000 -0.00000 -0.00000 -0.00000 -0.03064 D63 3.13486 0.00000 0.00000 0.00001 0.00001 3.13486 D64 -0.20874 0.00000 -0.00000 0.00000 0.00000 -0.20874 D65 -0.02155 -0.00000 0.00000 0.00001 0.00001 -0.02155 D66 2.91803 -0.00000 0.00000 0.00001 0.00001 2.91804 D67 -2.83057 0.00000 -0.00000 0.00000 0.00000 -2.83057 D68 0.51538 0.00000 -0.00000 -0.00001 -0.00001 0.51537 D69 0.50886 0.00000 0.00000 0.00000 0.00000 0.50886 D70 -2.42837 0.00000 0.00000 -0.00001 -0.00001 -2.42838 D71 -0.27322 -0.00000 -0.00000 -0.00001 -0.00001 -0.27323 D72 2.64860 0.00000 -0.00000 0.00000 0.00000 2.64861 D73 2.73965 -0.00000 0.00000 0.00003 0.00003 2.73967 D74 -0.25355 0.00000 0.00000 0.00001 0.00001 -0.25354 D75 -0.12417 0.00000 0.00000 0.00002 0.00002 -0.12416 D76 3.00429 0.00000 0.00000 0.00004 0.00004 3.00434 D77 1.19467 -0.00000 0.00000 0.00001 0.00001 1.19468 D78 -1.96005 0.00000 0.00000 0.00003 0.00003 -1.96002 D79 -2.73985 -0.00000 0.00000 -0.00001 -0.00001 -2.73986 D80 0.38861 0.00000 0.00000 0.00001 0.00001 0.38863 D81 0.00988 -0.00000 0.00000 -0.00005 -0.00005 0.00983 D82 -3.13941 -0.00000 0.00000 -0.00002 -0.00002 -3.13943 D83 -3.12715 -0.00000 -0.00000 -0.00004 -0.00004 -3.12719 D84 0.00675 0.00000 -0.00000 -0.00002 -0.00002 0.00673 D85 -3.01951 -0.00000 -0.00000 -0.00028 -0.00028 -3.01980 D86 0.12300 -0.00000 -0.00000 -0.00028 -0.00028 0.12272 D87 0.13010 -0.00000 -0.00000 -0.00031 -0.00031 0.12979 D88 -3.01057 -0.00000 -0.00000 -0.00031 -0.00031 -3.01088 D89 -3.13361 -0.00000 -0.00000 -0.00001 -0.00001 -3.13362 D90 0.01673 -0.00000 -0.00000 -0.00003 -0.00003 0.01669 D91 0.00707 -0.00000 -0.00000 -0.00001 -0.00001 0.00705 D92 -3.12578 -0.00000 -0.00000 -0.00003 -0.00004 -3.12582 D93 3.13511 0.00000 0.00000 0.00001 0.00001 3.13512 D94 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D112 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000926 0.000006 NO RMS Displacement 0.000162 0.000004 NO Predicted change in Energy=-6.704574D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.616937 5.312973 7.284051 2 9 0 -1.113798 7.942887 3.831779 3 9 0 3.891105 9.618297 3.870695 4 8 0 3.105769 5.627721 4.901501 5 1 0 3.255123 5.387956 3.965261 6 7 0 5.273278 7.439606 0.955905 7 7 0 4.363310 6.039119 2.465225 8 7 0 4.956468 7.080366 3.087823 9 7 0 2.048567 7.544100 8.478223 10 7 0 -0.372283 9.400531 15.458062 11 6 0 4.576440 6.300858 1.188166 12 6 0 5.490411 7.904412 2.174162 13 6 0 4.935319 7.172390 4.539530 14 6 0 3.532270 6.929808 5.061263 15 6 0 2.417065 8.010236 4.921892 16 6 0 1.059339 7.519829 4.584369 17 6 0 0.116045 8.375617 4.147666 18 6 0 0.349849 9.806476 4.257035 19 6 0 1.638930 10.186340 4.202486 20 6 0 2.662666 9.349354 4.360350 21 6 0 3.065175 7.581975 6.293731 22 6 0 2.282060 6.923214 7.359751 23 6 0 0.984129 5.532406 8.862049 24 6 0 1.313012 6.768511 9.347497 25 6 0 0.950588 7.317980 10.667623 26 6 0 0.331100 6.523017 11.641173 27 6 0 -0.012754 7.053940 12.874064 28 6 0 0.266252 8.397909 13.150168 29 6 0 0.889709 9.201263 12.189409 30 6 0 1.227845 8.659809 10.958204 31 6 0 -0.087449 8.953333 14.428630 32 1 0 4.216341 5.648100 0.406292 33 1 0 6.011436 8.812605 2.440416 34 1 0 0.827217 6.468913 4.704805 35 1 0 -0.476913 10.444124 4.564685 36 1 0 3.693050 8.373960 6.689748 37 1 0 0.409801 4.748826 9.334073 38 1 0 0.120559 5.477789 11.442589 39 1 0 -0.491377 6.435447 13.624793 40 1 0 1.104029 10.240849 12.410496 41 1 0 1.710400 9.272283 10.205982 42 1 0 5.320243 8.148814 4.822834 43 1 0 5.577736 6.392054 4.956543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127528 0.000000 3 F 5.946315 5.278026 0.000000 4 O 2.827054 4.930420 4.195714 0.000000 5 H 3.701844 5.062901 4.278926 0.977926 0.000000 6 N 7.611625 7.022726 3.892698 4.852705 4.163945 7 N 5.593830 5.957391 3.874125 2.772381 1.975398 8 N 5.646634 6.176208 2.861640 2.970638 2.555137 9 N 2.567154 5.634628 5.378342 4.193224 5.145053 10 N 9.353052 11.740743 12.348724 11.737629 12.702099 11 C 6.847948 6.485657 4.321001 4.050289 3.208040 12 C 6.915947 6.809166 2.893684 4.278810 3.812755 13 C 4.690574 6.138924 2.742296 2.421627 2.517349 14 C 3.350141 4.911609 2.962125 1.379442 1.911894 15 C 3.673585 3.695927 2.421502 2.480142 2.914419 16 C 3.531206 2.338352 3.596081 2.805090 3.122443 17 C 4.633506 1.341474 3.983974 4.130091 4.337419 18 C 5.564163 2.407503 3.567234 5.047022 5.296138 19 C 5.765955 3.570436 2.346284 4.839551 5.068811 20 C 5.092539 4.064384 1.349501 3.786785 4.024895 21 C 2.868187 4.863669 3.271066 2.399805 3.204929 22 C 1.743845 5.001817 4.693188 2.898240 3.850511 23 C 1.714256 5.959474 7.075212 4.494039 5.399705 24 C 2.543378 6.139358 6.690531 4.927704 5.886102 25 C 3.989064 7.168052 7.754762 6.383569 7.345579 26 C 4.701287 8.067862 9.090364 7.343264 8.292039 27 C 6.077426 9.152346 10.142815 8.678770 9.634381 28 C 6.764060 9.431011 10.036809 9.152995 10.117099 29 C 6.301603 8.686054 8.853434 8.413961 9.368730 30 C 4.985189 7.535464 7.631804 7.028785 7.982239 31 C 8.197693 10.694281 11.302259 10.584070 11.548455 32 H 7.360216 6.738722 5.279236 4.630408 3.695656 33 H 7.417536 7.311720 2.681537 4.964204 4.653024 34 H 2.934683 2.588882 4.472333 2.436820 2.758645 35 H 6.173157 2.683088 4.499243 6.012221 6.312863 36 H 3.746076 5.608886 3.087825 3.329348 4.065813 37 H 2.445001 6.542065 8.104303 5.261977 6.109705 38 H 4.422641 8.094738 9.417771 7.191648 8.108268 39 H 6.775688 9.927886 11.157021 9.470360 10.413456 40 H 7.129339 9.153894 9.004641 9.037308 9.974958 41 H 4.921641 7.097454 6.709028 6.585394 7.511376 42 H 5.273904 6.513177 2.260174 3.356486 3.552815 43 H 4.719072 6.960374 3.799005 2.588022 2.717606 6 7 8 9 10 6 N 0.000000 7 N 2.251100 0.000000 8 N 2.185062 1.350430 0.000000 9 N 8.185045 6.616582 6.142260 0.000000 10 N 15.685349 14.231611 13.667538 7.617415 0.000000 11 C 1.355092 1.320913 2.088240 7.815416 15.418423 12 C 1.321870 2.198726 1.341240 7.191475 14.596971 13 C 3.609431 2.431921 1.454775 4.897429 12.342998 14 C 4.488315 2.867642 2.438334 3.775493 11.377321 15 C 4.920632 3.702483 3.267573 3.605630 10.987460 16 C 5.561427 4.195176 4.197666 4.017620 11.127614 17 C 6.136816 5.131188 5.121586 4.814540 11.367233 18 C 6.382765 5.788906 5.479021 5.081576 11.231619 19 C 5.594044 5.257354 4.679274 5.042932 11.460823 20 C 4.696027 4.176284 3.468308 4.537945 11.505337 21 C 5.778268 4.327010 3.755855 2.409758 9.955312 22 C 7.086839 5.391624 5.042472 1.300384 8.874981 23 C 9.194635 7.252240 7.177558 2.308086 7.765928 24 C 9.303381 7.563200 7.249520 1.377757 6.863436 25 C 10.630988 8.975606 8.576532 2.459707 5.388443 26 C 11.808481 10.034486 9.739839 3.741197 4.831508 27 C 13.043519 11.336831 10.975627 4.879827 3.508959 28 C 13.216986 11.684083 11.179662 5.072741 2.596027 29 C 12.186497 10.799297 10.191938 4.226351 3.509477 30 C 10.858196 9.424960 8.850999 2.840545 4.832991 31 C 14.578858 13.092936 12.552411 6.477333 1.157949 32 H 2.151438 2.100880 3.128862 8.570305 16.176897 33 H 2.152621 3.226323 2.129024 7.332704 14.510570 34 H 5.896096 4.207659 4.476518 4.109308 11.210073 35 H 7.423956 6.873104 6.558782 5.486709 10.943752 36 H 6.020556 4.873124 4.030320 2.567418 9.719265 37 H 10.054223 8.029705 8.069938 3.351356 7.730023 38 H 11.847776 9.945306 9.785520 4.095647 5.635141 39 H 13.954939 12.176249 11.879507 5.845306 3.488091 40 H 12.507488 11.277672 10.570818 4.860800 3.489025 41 H 10.080512 8.798330 8.124632 2.467007 5.651404 42 H 3.931708 3.305278 2.069826 4.942814 12.127643 43 H 4.146705 2.793933 2.086112 5.117077 12.439276 11 12 13 14 15 11 C 0.000000 12 C 2.092586 0.000000 13 C 3.481379 2.537509 0.000000 14 C 4.060388 3.622088 1.516442 0.000000 15 C 4.639566 4.123915 2.681378 1.558983 0.000000 16 C 5.038857 5.058795 3.891779 2.586685 1.482512 17 C 5.740939 5.744612 4.982641 3.820421 2.455122 18 C 6.290579 5.863581 5.295729 4.364608 2.818137 19 C 5.728181 4.914794 4.479249 3.863577 2.420428 20 C 4.797770 3.855310 3.152178 2.664900 1.472714 21 C 5.476493 4.791303 2.596617 1.470536 1.576514 22 C 6.613620 6.176294 3.880144 2.616508 2.672639 23 C 8.507860 8.405999 6.081580 4.784530 4.870090 24 C 8.800190 8.378405 6.033305 4.829381 4.727240 25 C 10.200071 9.648460 7.311142 6.184418 5.970193 26 C 11.284397 10.869731 8.488454 7.328587 7.191093 27 C 12.577282 12.062174 9.693395 8.580353 8.369920 28 C 12.886614 12.165858 9.871432 8.846049 8.513567 29 C 11.959585 11.097453 8.888415 7.934299 7.521181 30 C 10.593931 9.792829 7.560235 6.563322 6.186539 31 C 14.286265 13.504990 11.233622 10.244247 9.876239 32 H 1.080320 3.136808 4.463636 4.876421 5.404416 33 H 3.152176 1.080358 2.873084 4.069401 4.440835 34 H 5.143117 5.496379 4.171174 2.767091 2.224953 35 H 7.355535 6.911851 6.324328 5.354489 3.798226 36 H 5.945211 4.882776 2.758703 2.182519 2.210373 37 H 9.280382 9.329236 7.024359 5.723932 5.842366 38 H 11.210955 10.983058 8.585209 7.380343 7.362521 39 H 13.430211 13.002177 10.608210 9.474607 9.310182 40 H 12.390394 11.379008 9.276116 8.418466 7.923314 41 H 9.917890 8.981631 6.849696 5.939237 5.478480 42 H 4.144755 2.665362 1.087121 2.177079 2.908171 43 H 3.900202 3.168043 1.093400 2.117565 3.550993 16 17 18 19 20 16 C 0.000000 17 C 1.346434 0.000000 18 C 2.416459 1.453955 0.000000 19 C 2.755366 2.366623 1.344991 0.000000 20 C 2.442950 2.734718 2.359822 1.331729 0.000000 21 C 2.636126 3.732671 4.058267 3.631831 2.650209 22 C 3.090913 4.137462 4.655479 4.585840 3.876523 23 C 4.717420 5.573403 6.314755 6.618110 6.136112 24 C 4.828687 5.572591 6.005807 6.185379 5.775288 25 C 6.087574 6.657695 6.902835 7.106286 6.843931 26 C 7.163969 7.722113 8.081272 8.394309 8.150753 27 C 8.371707 8.826859 9.053238 9.366763 9.214669 28 C 8.647134 9.003783 9.004380 9.227337 9.160184 29 C 7.790547 8.120953 7.973724 8.082242 8.028666 30 C 6.477170 6.906541 6.855027 6.938228 6.787184 31 C 10.013967 10.299194 10.216674 10.443884 10.444627 32 H 5.561147 6.184630 6.860763 6.453662 5.634514 33 H 5.548970 6.153154 6.028387 4.910280 3.897243 34 H 1.082964 2.109902 3.401133 3.838029 3.432850 35 H 3.303325 2.191855 1.088475 2.162044 3.331251 36 H 3.478304 4.388298 4.375750 3.700082 2.727487 37 H 5.537152 6.335513 7.166570 7.576971 7.139901 38 H 7.217093 7.849416 8.391799 8.768979 8.462236 39 H 9.236335 9.692738 9.991316 10.362783 10.211208 40 H 8.285784 8.528164 8.199780 8.225601 8.247968 41 H 5.924315 6.328442 6.125881 6.073102 5.923189 42 H 4.313675 5.252711 5.269989 4.253047 2.952609 43 H 4.671864 5.866760 6.283183 5.520815 4.195081 21 22 23 24 25 21 C 0.000000 22 C 1.477712 0.000000 23 C 3.889439 2.424019 0.000000 24 C 3.613486 2.216781 1.368130 0.000000 25 C 4.865398 3.587572 2.539586 1.475127 0.000000 26 C 6.098499 4.721967 3.021802 2.507064 1.401261 27 C 7.283766 5.974187 4.405123 3.778333 2.422009 28 C 7.450533 6.306119 5.207151 4.267429 2.792417 29 C 6.489512 5.518491 4.953862 3.764828 2.422043 30 C 5.127847 4.132312 3.772786 2.485687 1.400648 31 C 8.831548 7.726902 6.621016 5.705493 4.230494 32 H 6.302935 7.329253 9.053198 9.467300 10.897181 33 H 5.004292 6.455842 8.790386 8.600074 9.774099 34 H 2.961764 3.061322 4.264310 4.677643 6.024229 35 H 4.871128 5.274574 6.687821 6.291999 7.004027 36 H 1.085494 2.131774 4.486822 3.912247 4.945673 37 H 4.931675 3.482996 1.080119 2.212487 2.944717 38 H 6.293576 4.840548 2.721751 2.734469 2.162365 39 H 8.228491 6.868815 5.067182 4.654247 3.406315 40 H 6.952016 6.156662 5.897058 4.634951 3.406511 41 H 4.471942 3.734428 4.039840 2.676525 2.147027 42 H 2.751395 4.143501 6.477865 6.199654 7.344775 43 H 3.084955 4.113274 6.090419 6.132705 7.408392 26 27 28 29 30 26 C 0.000000 27 C 1.385689 0.000000 28 C 2.407590 1.400118 0.000000 29 C 2.790270 2.427795 1.398977 0.000000 30 C 2.415881 2.790774 2.407895 1.386857 0.000000 31 C 3.721765 2.455596 1.438077 2.455691 3.722904 32 H 11.919862 13.240353 13.622445 12.748854 11.372965 33 H 11.052708 12.175581 12.160506 11.019347 9.770302 34 H 6.954298 8.233140 8.681006 7.967994 6.638188 35 H 8.130477 8.986355 8.857190 7.845302 6.853253 36 H 6.264607 7.329474 7.313039 6.228115 4.937475 37 H 2.911470 4.245425 5.281949 5.311068 4.313095 38 H 1.084558 2.133341 3.385875 3.874737 3.403816 39 H 2.149159 1.084070 2.156508 3.408440 3.874817 40 H 3.874474 3.408590 2.155322 1.084229 2.150388 41 H 3.394216 3.874141 3.393866 2.147687 1.083430 42 H 8.603750 9.719151 9.744196 8.660468 7.392672 43 H 8.498743 9.714876 9.968491 9.065517 7.751400 31 32 33 34 35 31 C 0.000000 32 H 15.035728 0.000000 33 H 13.451152 4.168227 0.000000 34 H 10.077784 5.535079 6.123436 0.000000 35 H 9.983564 7.894346 7.019476 4.186011 0.000000 36 H 8.632389 6.869204 4.860468 3.972682 5.117623 37 H 6.624171 9.746984 9.768066 4.956113 7.481293 38 H 4.586841 11.773032 11.263328 6.846856 8.504530 39 H 2.673773 14.053871 13.154001 9.016984 9.907334 40 H 2.673982 13.224248 11.203795 8.583811 8.006089 41 H 4.600516 10.744690 8.888995 6.237134 6.162936 42 H 11.052678 5.194037 2.567933 4.798258 6.240361 43 H 11.330266 4.807457 3.518246 4.757805 7.295999 36 37 38 39 40 36 H 0.000000 37 H 5.560016 0.000000 38 H 6.613622 2.249642 0.000000 39 H 8.328392 4.697562 2.460404 0.000000 40 H 6.550974 6.333139 4.958911 4.301270 0.000000 41 H 4.135430 4.786799 4.295926 4.958198 2.483081 42 H 2.486728 7.484894 8.831322 10.685740 8.928924 43 H 3.237900 6.969256 8.525577 10.581804 9.507297 41 42 43 41 H 0.000000 42 H 6.578102 0.000000 43 H 7.128017 1.780558 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): 0.3272028 0.0637426 0.0618371 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 2865.8873627765 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000187 -0.000136 0.000093 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1171. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 2412 1998. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2482. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2480 2422. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000003248 0.000001870 -0.000000155 2 9 -0.000000611 0.000001674 -0.000000051 3 9 -0.000000296 0.000002111 0.000000452 4 8 -0.000000742 0.000002645 0.000002667 5 1 -0.000000217 0.000000397 -0.000005682 6 7 -0.000003961 -0.000001564 0.000004887 7 7 -0.000002340 0.000004972 -0.000001925 8 7 0.000001479 0.000000353 0.000001769 9 7 0.000000297 -0.000001631 -0.000001064 10 7 0.000001031 -0.000005398 -0.000000024 11 6 0.000001333 0.000000535 -0.000007486 12 6 0.000000989 0.000005994 0.000001646 13 6 0.000000885 0.000001352 0.000000897 14 6 0.000000516 -0.000000721 -0.000001250 15 6 -0.000001995 0.000001174 0.000004269 16 6 0.000000806 -0.000000690 -0.000000271 17 6 0.000001120 0.000002807 0.000000641 18 6 0.000000151 0.000002663 0.000000727 19 6 -0.000002115 -0.000005312 0.000003311 20 6 0.000001863 0.000005851 -0.000002216 21 6 -0.000000388 0.000001543 -0.000001989 22 6 -0.000001669 -0.000000241 -0.000001620 23 6 -0.000002248 -0.000000666 0.000001113 24 6 0.000000333 -0.000001958 -0.000000912 25 6 0.000000343 -0.000002806 0.000000222 26 6 -0.000000823 -0.000001129 0.000001631 27 6 0.000001402 -0.000004519 -0.000003311 28 6 0.000000356 -0.000002285 0.000001825 29 6 0.000000371 -0.000004235 -0.000000301 30 6 0.000000853 -0.000000059 0.000001455 31 6 -0.000000039 -0.000000967 0.000001253 32 1 -0.000000634 0.000002594 -0.000001418 33 1 0.000000069 0.000002321 -0.000000228 34 1 -0.000000523 0.000000928 -0.000000017 35 1 -0.000000009 0.000001740 0.000001340 36 1 0.000000610 -0.000000184 0.000000481 37 1 -0.000000158 -0.000001676 -0.000001175 38 1 -0.000000227 -0.000002523 -0.000001285 39 1 0.000000099 -0.000003302 0.000000008 40 1 0.000000506 -0.000001936 0.000001418 41 1 0.000000136 -0.000001536 0.000000928 42 1 0.000000123 0.000000877 -0.000000113 43 1 0.000000075 0.000000938 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007486 RMS 0.000002108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005313 RMS 0.000001072 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= -4.43D-10 DEPred=-6.70D-10 R= 6.61D-01 Trust test= 6.61D-01 RLast= 6.50D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00108 0.00199 0.00358 0.00960 0.01121 Eigenvalues --- 0.01320 0.01456 0.01536 0.01734 0.01785 Eigenvalues --- 0.01793 0.01869 0.01878 0.02039 0.02080 Eigenvalues --- 0.02096 0.02144 0.02149 0.02179 0.02182 Eigenvalues --- 0.02205 0.02207 0.02213 0.02347 0.02393 Eigenvalues --- 0.02422 0.02501 0.02533 0.02550 0.02590 Eigenvalues --- 0.02955 0.03306 0.03920 0.04747 0.05166 Eigenvalues --- 0.05752 0.05876 0.06402 0.06701 0.07072 Eigenvalues --- 0.08532 0.08841 0.09162 0.10942 0.12702 Eigenvalues --- 0.12933 0.14797 0.15802 0.15911 0.15975 Eigenvalues --- 0.15995 0.16000 0.16005 0.16034 0.16078 Eigenvalues --- 0.16413 0.17507 0.17918 0.20357 0.21225 Eigenvalues --- 0.22009 0.22356 0.22675 0.22911 0.23663 Eigenvalues --- 0.23866 0.24103 0.24291 0.24716 0.24779 Eigenvalues --- 0.24984 0.25151 0.25937 0.26215 0.27813 Eigenvalues --- 0.29820 0.30074 0.30952 0.31380 0.33099 Eigenvalues --- 0.33363 0.34312 0.34434 0.34842 0.34950 Eigenvalues --- 0.35083 0.35201 0.35274 0.35294 0.35383 Eigenvalues --- 0.35439 0.35490 0.35660 0.35823 0.35882 Eigenvalues --- 0.35953 0.36034 0.38662 0.40045 0.41925 Eigenvalues --- 0.42493 0.44101 0.45761 0.46038 0.46522 Eigenvalues --- 0.46626 0.47717 0.48352 0.49028 0.49674 Eigenvalues --- 0.50926 0.51719 0.52059 0.52562 0.54494 Eigenvalues --- 0.55430 0.56369 0.58459 0.59871 0.61303 Eigenvalues --- 0.64381 0.71275 1.29713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.77100746D-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: 1.40134 -0.40134 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.23947 0.00000 -0.00000 0.00000 0.00000 3.23948 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55019 0.00000 -0.00000 -0.00000 -0.00000 2.55019 R5 1.84801 0.00000 -0.00000 0.00001 0.00000 1.84802 R6 2.60677 -0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56075 -0.00000 0.00000 -0.00000 -0.00000 2.56075 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49616 0.00000 -0.00000 0.00000 0.00000 2.49616 R11 2.53458 -0.00000 -0.00000 0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 -0.00000 2.74913 R13 2.45737 -0.00000 -0.00000 -0.00000 -0.00000 2.45737 R14 2.60358 0.00000 -0.00000 -0.00000 -0.00000 2.60358 R15 2.18821 -0.00000 -0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94605 0.00000 -0.00000 -0.00000 -0.00001 2.94604 R22 2.77891 -0.00000 -0.00000 0.00000 0.00000 2.77891 R23 2.80154 0.00000 -0.00000 0.00000 0.00000 2.80154 R24 2.78303 0.00000 -0.00000 0.00001 0.00001 2.78303 R25 2.97918 -0.00000 0.00001 -0.00001 0.00000 2.97918 R26 2.54439 0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04650 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74758 -0.00000 -0.00000 0.00000 -0.00000 2.74758 R29 2.54166 -0.00000 0.00000 -0.00001 -0.00000 2.54166 R30 2.05692 0.00000 0.00000 -0.00000 0.00000 2.05692 R31 2.51660 -0.00000 0.00000 -0.00000 -0.00000 2.51660 R32 2.79247 0.00000 -0.00000 0.00000 -0.00000 2.79247 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58539 -0.00000 0.00000 -0.00000 -0.00000 2.58539 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78759 -0.00000 0.00000 -0.00000 -0.00000 2.78759 R37 2.64800 0.00000 -0.00000 -0.00000 -0.00000 2.64800 R38 2.64684 0.00000 -0.00000 -0.00000 -0.00000 2.64684 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04952 0.00000 -0.00000 0.00000 0.00000 2.04952 R41 2.64584 0.00000 -0.00000 0.00000 -0.00000 2.64584 R42 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R43 2.64368 -0.00000 -0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 -0.00000 0.00000 0.00000 0.00000 2.71757 R45 2.62078 -0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04890 0.00000 -0.00000 0.00000 0.00000 2.04890 R47 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.55343 0.00000 -0.00000 0.00000 0.00000 1.55343 A2 1.87034 0.00000 0.00000 0.00000 0.00000 1.87035 A3 1.79466 0.00001 -0.00000 0.00001 0.00000 1.79466 A4 1.79474 0.00000 -0.00000 0.00001 0.00000 1.79474 A5 1.91190 -0.00000 0.00000 -0.00000 -0.00000 1.91189 A6 2.09723 0.00000 -0.00000 0.00001 0.00000 2.09723 A7 2.27404 -0.00000 0.00000 -0.00000 -0.00000 2.27404 A8 1.94954 0.00000 0.00000 0.00000 0.00000 1.94954 A9 1.99895 -0.00000 0.00000 -0.00001 -0.00000 1.99895 A10 2.15930 0.00000 -0.00000 0.00000 -0.00000 2.15930 A11 2.12493 0.00000 0.00000 0.00000 0.00001 2.12493 A12 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A13 2.21673 0.00000 -0.00000 -0.00000 -0.00000 2.21673 A14 2.14193 0.00000 -0.00000 0.00000 0.00000 2.14194 A15 1.92480 -0.00000 -0.00000 0.00000 -0.00000 1.92480 A16 1.88780 0.00000 0.00000 -0.00000 -0.00000 1.88780 A17 1.90382 0.00000 -0.00000 0.00000 -0.00000 1.90382 A18 1.96234 0.00000 -0.00000 0.00000 0.00000 1.96234 A19 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A20 1.91090 -0.00000 0.00000 -0.00000 0.00000 1.91090 A21 1.97928 -0.00000 -0.00000 -0.00000 -0.00000 1.97927 A22 2.00716 -0.00000 -0.00000 -0.00000 -0.00000 2.00715 A23 2.00147 0.00000 -0.00000 0.00000 0.00000 2.00147 A24 2.11792 0.00000 -0.00000 0.00001 0.00001 2.11792 A25 2.10748 0.00000 0.00000 -0.00000 -0.00000 2.10748 A26 2.03335 -0.00000 0.00001 -0.00000 0.00000 2.03335 A27 2.14713 0.00000 -0.00000 0.00001 0.00000 2.14714 A28 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A29 2.07688 -0.00000 -0.00000 -0.00000 -0.00000 2.07687 A30 2.10626 0.00000 -0.00001 0.00000 -0.00000 2.10626 A31 2.10042 -0.00000 -0.00000 0.00000 -0.00000 2.10042 A32 2.08516 0.00000 0.00000 -0.00000 0.00000 2.08516 A33 2.09751 -0.00000 0.00000 -0.00000 0.00000 2.09751 A34 2.11021 0.00000 -0.00000 0.00000 -0.00000 2.11021 A35 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A36 2.08110 0.00000 -0.00000 0.00000 0.00000 2.08110 A37 2.01420 -0.00000 0.00001 -0.00001 -0.00000 2.01419 A38 2.06648 0.00000 -0.00000 0.00001 0.00000 2.06648 A39 2.18218 0.00000 -0.00000 0.00000 -0.00000 2.18217 A40 2.15851 0.00000 -0.00001 0.00002 0.00001 2.15852 A41 2.06164 0.00000 -0.00000 0.00001 0.00001 2.06165 A42 2.13117 0.00000 -0.00000 0.00000 0.00000 2.13117 A43 2.08115 -0.00000 0.00001 -0.00002 -0.00001 2.08114 A44 2.18369 -0.00000 0.00000 -0.00000 -0.00000 2.18369 A45 2.03265 0.00000 0.00000 0.00000 0.00000 2.03265 A46 2.13055 -0.00000 -0.00000 -0.00000 -0.00000 2.13055 A47 1.93591 0.00000 -0.00001 0.00000 -0.00000 1.93591 A48 1.94831 0.00000 0.00000 0.00000 0.00000 1.94831 A49 1.99296 -0.00000 0.00000 -0.00000 -0.00000 1.99296 A50 2.19254 -0.00000 0.00000 -0.00000 0.00000 2.19255 A51 2.09762 0.00000 -0.00000 0.00000 0.00000 2.09762 A52 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.10099 0.00000 -0.00000 0.00000 -0.00000 2.10098 A54 2.25004 0.00000 0.00000 0.00000 0.00000 2.25005 A55 1.99663 0.00000 -0.00000 0.00000 -0.00000 1.99663 A56 2.07844 0.00000 -0.00000 -0.00000 -0.00000 2.07844 A57 2.20809 -0.00000 0.00000 -0.00000 0.00000 2.20810 A58 2.11655 -0.00000 0.00000 0.00000 0.00000 2.11655 A59 2.08734 0.00000 0.00000 -0.00000 -0.00000 2.08734 A60 2.07930 0.00000 -0.00000 0.00000 -0.00000 2.07930 A61 2.10655 -0.00000 0.00000 0.00000 0.00000 2.10656 A62 2.10059 -0.00000 0.00000 -0.00000 0.00000 2.10059 A63 2.07601 0.00000 -0.00000 0.00000 -0.00000 2.07601 A64 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A65 2.10262 -0.00000 -0.00000 0.00000 -0.00000 2.10262 A66 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A67 2.09971 -0.00000 -0.00000 -0.00000 -0.00000 2.09970 A68 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A69 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A70 2.08764 0.00000 0.00000 0.00000 0.00000 2.08765 A71 2.09284 -0.00000 -0.00000 -0.00000 -0.00000 2.09284 A72 2.10270 -0.00000 -0.00000 -0.00000 -0.00000 2.10270 A73 2.10591 -0.00000 0.00000 -0.00000 0.00000 2.10591 A74 2.07795 0.00000 -0.00000 -0.00000 -0.00000 2.07795 A75 2.09932 0.00000 -0.00000 0.00000 0.00000 2.09932 A76 3.14155 -0.00000 0.00000 -0.00001 -0.00000 3.14155 A77 3.14157 0.00000 -0.00000 0.00001 0.00000 3.14158 D1 0.00906 0.00000 -0.00002 0.00003 0.00001 0.00907 D2 3.13824 0.00000 -0.00001 0.00002 0.00001 3.13824 D3 -0.01023 -0.00000 0.00002 -0.00003 -0.00001 -0.01024 D4 3.12724 -0.00000 0.00002 -0.00001 0.00001 3.12725 D5 -0.89472 -0.00000 0.00001 -0.00002 -0.00000 -0.89473 D6 1.65040 0.00000 0.00001 -0.00001 -0.00000 1.65040 D7 2.87015 -0.00000 0.00001 -0.00001 -0.00000 2.87015 D8 -0.00695 0.00000 -0.00001 0.00002 0.00001 -0.00694 D9 3.13440 -0.00000 0.00000 -0.00001 -0.00000 3.13440 D10 0.00581 -0.00000 0.00000 -0.00001 -0.00000 0.00580 D11 -3.13009 -0.00000 0.00001 -0.00000 0.00000 -3.13009 D12 -0.00116 0.00000 -0.00001 0.00002 0.00001 -0.00114 D13 3.13396 0.00000 -0.00001 0.00001 0.00000 3.13396 D14 0.00512 -0.00000 0.00001 -0.00003 -0.00002 0.00510 D15 -3.13623 -0.00000 0.00000 -0.00000 -0.00000 -3.13623 D16 -0.00312 -0.00000 0.00001 -0.00001 -0.00001 -0.00313 D17 3.13307 -0.00000 0.00000 -0.00001 -0.00001 3.13305 D18 -3.13737 -0.00000 0.00000 0.00000 0.00000 -3.13737 D19 -0.00118 0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D20 -0.83338 0.00000 -0.00003 0.00004 0.00001 -0.83337 D21 -2.98585 0.00000 -0.00003 0.00004 0.00001 -2.98584 D22 1.22022 0.00000 -0.00003 0.00004 0.00001 1.22023 D23 2.30021 0.00000 -0.00002 0.00003 0.00000 2.30021 D24 0.14773 -0.00000 -0.00002 0.00002 0.00000 0.14774 D25 -1.92938 -0.00000 -0.00002 0.00003 0.00000 -1.92938 D26 -0.00516 -0.00000 0.00001 -0.00003 -0.00001 -0.00518 D27 -3.13508 -0.00000 0.00000 -0.00001 -0.00001 -3.13509 D28 -0.00307 0.00000 0.00001 0.00000 0.00001 -0.00306 D29 -3.13760 0.00000 -0.00000 0.00000 0.00000 -3.13760 D30 1.20429 -0.00000 -0.00000 -0.00001 -0.00001 1.20428 D31 -1.29867 -0.00000 0.00001 -0.00001 -0.00001 -1.29867 D32 -2.60245 -0.00000 0.00000 -0.00001 -0.00001 -2.60246 D33 -2.97045 -0.00000 -0.00000 -0.00001 -0.00001 -2.97046 D34 0.80978 -0.00000 0.00001 -0.00002 -0.00001 0.80977 D35 -0.49401 -0.00000 0.00000 -0.00001 -0.00001 -0.49402 D36 -0.86785 -0.00000 0.00000 -0.00001 -0.00001 -0.86785 D37 2.91239 0.00000 0.00001 -0.00002 -0.00001 2.91238 D38 1.60860 0.00000 0.00000 -0.00001 -0.00001 1.60859 D39 -0.04126 0.00000 0.00001 0.00000 0.00001 -0.04126 D40 -2.56099 0.00000 -0.00001 0.00001 -0.00000 -2.56100 D41 2.45229 0.00000 -0.00000 0.00001 0.00001 2.45230 D42 -0.06744 0.00000 -0.00002 0.00001 -0.00000 -0.06744 D43 0.07420 0.00000 -0.00000 0.00000 -0.00000 0.07420 D44 2.66748 0.00000 0.00001 -0.00000 0.00001 2.66749 D45 -2.39442 0.00000 -0.00001 0.00001 0.00000 -2.39442 D46 0.19886 0.00000 0.00001 0.00001 0.00001 0.19887 D47 -2.87586 -0.00000 -0.00001 -0.00002 -0.00003 -2.87588 D48 0.28045 -0.00000 -0.00001 -0.00001 -0.00002 0.28043 D49 -0.28701 -0.00000 0.00000 -0.00002 -0.00001 -0.28702 D50 2.86930 -0.00000 0.00000 -0.00001 -0.00001 2.86929 D51 2.29130 0.00000 -0.00001 -0.00002 -0.00003 2.29127 D52 -0.83558 0.00000 -0.00001 -0.00001 -0.00002 -0.83560 D53 0.07318 -0.00000 0.00001 0.00003 0.00003 0.07321 D54 3.07230 -0.00000 0.00001 0.00001 0.00003 3.07233 D55 -2.47357 0.00000 -0.00001 0.00003 0.00002 -2.47355 D56 0.52554 0.00000 -0.00000 0.00002 0.00002 0.52556 D57 1.24208 0.00000 0.00000 0.00003 0.00004 1.24211 D58 -2.04199 0.00000 0.00001 0.00002 0.00003 -2.04196 D59 -0.20290 -0.00000 0.00000 0.00000 0.00001 -0.20289 D60 -2.55642 -0.00000 0.00001 -0.00000 0.00001 -2.55641 D61 2.32289 -0.00000 -0.00001 -0.00000 -0.00001 2.32288 D62 -0.03064 -0.00000 -0.00000 -0.00001 -0.00001 -0.03064 D63 3.13486 -0.00000 0.00000 0.00001 0.00001 3.13487 D64 -0.20874 -0.00000 0.00000 0.00000 0.00000 -0.20873 D65 -0.02155 -0.00000 0.00000 0.00000 0.00000 -0.02154 D66 2.91804 -0.00000 0.00000 -0.00000 -0.00000 2.91804 D67 -2.83057 -0.00000 0.00000 -0.00000 0.00000 -2.83057 D68 0.51537 0.00000 -0.00000 0.00001 0.00001 0.51538 D69 0.50886 0.00000 0.00000 0.00000 0.00000 0.50887 D70 -2.42838 0.00000 -0.00000 0.00002 0.00001 -2.42837 D71 -0.27323 0.00000 -0.00000 0.00000 -0.00000 -0.27323 D72 2.64861 0.00000 0.00000 -0.00001 -0.00001 2.64859 D73 2.73967 -0.00000 0.00001 -0.00003 -0.00002 2.73966 D74 -0.25354 -0.00000 0.00001 -0.00001 -0.00001 -0.25354 D75 -0.12416 0.00000 0.00001 0.00003 0.00004 -0.12412 D76 3.00434 0.00000 0.00002 0.00001 0.00003 3.00436 D77 1.19468 0.00000 0.00000 0.00003 0.00003 1.19471 D78 -1.96002 -0.00000 0.00001 0.00001 0.00002 -1.95999 D79 -2.73986 0.00000 -0.00000 0.00003 0.00003 -2.73984 D80 0.38863 0.00000 0.00001 0.00002 0.00002 0.38865 D81 0.00983 0.00000 -0.00002 0.00002 0.00001 0.00984 D82 -3.13943 0.00000 -0.00001 0.00002 0.00001 -3.13942 D83 -3.12719 -0.00000 -0.00002 0.00000 -0.00002 -3.12721 D84 0.00673 -0.00000 -0.00001 -0.00000 -0.00001 0.00672 D85 -3.01980 -0.00000 -0.00011 -0.00002 -0.00014 -3.01994 D86 0.12272 -0.00000 -0.00011 -0.00002 -0.00014 0.12258 D87 0.12979 -0.00000 -0.00012 -0.00002 -0.00014 0.12965 D88 -3.01088 -0.00000 -0.00012 -0.00002 -0.00014 -3.01102 D89 -3.13362 -0.00000 -0.00000 -0.00000 -0.00001 -3.13363 D90 0.01669 -0.00000 -0.00001 -0.00000 -0.00002 0.01668 D91 0.00705 -0.00000 -0.00001 -0.00000 -0.00001 0.00704 D92 -3.12582 -0.00000 -0.00001 -0.00000 -0.00002 -3.12584 D93 3.13512 0.00000 0.00000 -0.00000 0.00000 3.13513 D94 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00508 D95 -0.00557 0.00000 0.00000 0.00000 0.00001 -0.00556 D96 3.13741 0.00000 0.00000 0.00000 0.00001 3.13742 D97 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D98 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D99 3.12936 0.00000 0.00001 0.00000 0.00001 3.12937 D100 -0.00798 0.00000 0.00001 0.00000 0.00001 -0.00797 D101 -0.00134 -0.00000 0.00000 -0.00000 0.00000 -0.00134 D102 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D103 3.13602 0.00000 0.00001 0.00000 0.00001 3.13603 D104 -0.00320 0.00000 0.00000 -0.00000 0.00000 -0.00319 D105 0.00280 0.00000 -0.00000 -0.00000 -0.00000 0.00280 D106 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D107 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D108 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D109 0.00070 -0.00000 -0.00000 -0.00000 -0.00000 0.00070 D110 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D111 -3.13956 0.00000 -0.00000 0.00000 -0.00000 -3.13957 D112 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000470 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-4.579657D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.617038 5.312940 7.284078 2 9 0 -1.113822 7.942837 3.831869 3 9 0 3.891052 9.618319 3.870656 4 8 0 3.105801 5.627726 4.901494 5 1 0 3.255147 5.387962 3.965250 6 7 0 5.273257 7.439611 0.955884 7 7 0 4.363310 6.039128 2.465215 8 7 0 4.956469 7.080380 3.087806 9 7 0 2.048584 7.544097 8.478219 10 7 0 -0.372335 9.400565 15.458025 11 6 0 4.576436 6.300856 1.188153 12 6 0 5.490397 7.904427 2.174137 13 6 0 4.935329 7.172414 4.539513 14 6 0 3.532288 6.929820 5.061255 15 6 0 2.417068 8.010227 4.921895 16 6 0 1.059341 7.519801 4.584392 17 6 0 0.116023 8.375581 4.147728 18 6 0 0.349808 9.806442 4.257118 19 6 0 1.638881 10.186323 4.202538 20 6 0 2.662638 9.349355 4.360356 21 6 0 3.065198 7.581979 6.293731 22 6 0 2.282101 6.923205 7.359756 23 6 0 0.984199 5.532381 8.862063 24 6 0 1.313043 6.768501 9.347497 25 6 0 0.950596 7.317980 10.667613 26 6 0 0.330972 6.523062 11.641112 27 6 0 -0.012895 7.053993 12.873995 28 6 0 0.266229 8.397928 13.150144 29 6 0 0.889816 9.201238 12.189433 30 6 0 1.227967 8.659776 10.958236 31 6 0 -0.087490 8.953364 14.428598 32 1 0 4.216337 5.648093 0.406282 33 1 0 6.011412 8.812630 2.440379 34 1 0 0.827241 6.468879 4.704818 35 1 0 -0.476951 10.444074 4.564811 36 1 0 3.693063 8.373976 6.689741 37 1 0 0.409900 4.748784 9.334096 38 1 0 0.120324 5.477861 11.442492 39 1 0 -0.491625 6.435534 13.624684 40 1 0 1.104226 10.240799 12.410553 41 1 0 1.710621 9.272218 10.206051 42 1 0 5.320244 8.148847 4.822806 43 1 0 5.577762 6.392090 4.956526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127543 0.000000 3 F 5.946334 5.278021 0.000000 4 O 2.827050 4.930421 4.195722 0.000000 5 H 3.701844 5.062911 4.278930 0.977928 0.000000 6 N 7.611617 7.022770 3.892705 4.852693 4.163930 7 N 5.593819 5.957417 3.874132 2.772371 1.975386 8 N 5.646623 6.176236 2.861661 2.970630 2.555129 9 N 2.567151 5.634570 5.378357 4.193226 5.145056 10 N 9.353057 11.740624 12.348725 11.737635 12.702105 11 C 6.847943 6.485705 4.321011 4.050281 3.208029 12 C 6.915939 6.809203 2.893701 4.278802 3.812745 13 C 4.690559 6.138936 2.742323 2.421625 2.517352 14 C 3.350138 4.911611 2.962139 1.379443 1.911899 15 C 3.673596 3.695927 2.421507 2.480137 2.914416 16 C 3.531227 2.338352 3.596079 2.805084 3.122441 17 C 4.633520 1.341474 3.983969 4.130089 4.337426 18 C 5.564164 2.407503 3.567233 5.047018 5.296145 19 C 5.765954 3.570433 2.346284 4.839545 5.068815 20 C 5.092551 4.064386 1.349500 3.786786 4.024899 21 C 2.868186 4.863659 3.271087 2.399807 3.204935 22 C 1.743844 5.001792 4.693206 2.898240 3.850514 23 C 1.714256 5.959433 7.075227 4.494039 5.399707 24 C 2.543378 6.139291 6.690545 4.927707 5.886106 25 C 3.989065 7.167961 7.754771 6.383572 7.345583 26 C 4.701288 8.067680 9.090368 7.343279 8.292051 27 C 6.077427 9.152165 10.142815 8.678783 9.634391 28 C 6.764064 9.430901 10.036812 9.153000 10.117104 29 C 6.301604 8.686024 8.853442 8.413954 9.368727 30 C 4.985190 7.535455 7.631816 7.028777 7.982235 31 C 8.197698 10.694165 11.302261 10.584076 11.548461 32 H 7.360215 6.738775 5.279242 4.630404 3.695647 33 H 7.417532 7.311753 2.681558 4.964199 4.653018 34 H 2.934716 2.588883 4.472331 2.436812 2.758635 35 H 6.173146 2.683094 4.499241 6.012210 6.312867 36 H 3.746072 5.608872 3.087852 3.329353 4.065821 37 H 2.445000 6.542033 8.104318 5.261974 6.109704 38 H 4.422641 8.094492 9.417775 7.191674 8.108288 39 H 6.775689 9.927654 11.157018 9.470379 10.413471 40 H 7.129341 9.153916 9.004650 9.037295 9.974950 41 H 4.921642 7.097529 6.709046 6.585375 7.511364 42 H 5.273895 6.513186 2.260205 3.356486 3.552817 43 H 4.719046 6.960385 3.799034 2.588024 2.717616 6 7 8 9 10 6 N 0.000000 7 N 2.251096 0.000000 8 N 2.185061 1.350430 0.000000 9 N 8.185045 6.616578 6.142262 0.000000 10 N 15.685347 14.231609 13.667543 7.617415 0.000000 11 C 1.355091 1.320913 2.088245 7.815418 15.418423 12 C 1.321871 2.198724 1.341239 7.191479 14.596977 13 C 3.609430 2.431924 1.454775 4.897433 12.343008 14 C 4.488311 2.867639 2.438332 3.775494 11.377323 15 C 4.920637 3.702481 3.267577 3.605620 10.987439 16 C 5.561438 4.195178 4.197674 4.017596 11.127571 17 C 6.136853 5.131209 5.121611 4.814490 11.367141 18 C 6.382819 5.788935 5.479054 5.081510 11.231498 19 C 5.594093 5.257378 4.679306 5.042883 11.460733 20 C 4.696050 4.176296 3.468328 4.537930 11.505300 21 C 5.778269 4.327010 3.755857 2.409757 9.955309 22 C 7.086837 5.391619 5.042470 1.300383 8.874982 23 C 9.194629 7.252231 7.177554 2.308085 7.765934 24 C 9.303379 7.563196 7.249522 1.377757 6.863439 25 C 10.630986 8.975601 8.576535 2.459706 5.388446 26 C 11.808486 10.034493 9.739860 3.741203 4.831509 27 C 13.043522 11.336835 10.975645 4.879830 3.508960 28 C 13.216984 11.684080 11.179666 5.072741 2.596027 29 C 12.186488 10.799283 10.191924 4.226342 3.509480 30 C 10.858186 9.424944 8.850982 2.840534 4.832994 31 C 14.578857 13.092934 12.552416 6.477333 1.157949 32 H 2.151437 2.100884 3.128868 8.570307 16.176894 33 H 2.152621 3.226324 2.129027 7.332714 14.510582 34 H 5.896090 4.207647 4.476515 4.109298 11.210050 35 H 7.424018 6.873134 6.558813 5.486616 10.943581 36 H 6.020562 4.873127 4.030325 2.567424 9.719267 37 H 10.054214 8.029693 8.069930 3.351356 7.730037 38 H 11.847790 9.945323 9.785558 4.095660 5.635141 39 H 13.954947 12.176259 11.879536 5.845313 3.488091 40 H 12.507474 11.277651 10.570792 4.860788 3.489027 41 H 10.080496 8.798305 8.124598 2.466986 5.651408 42 H 3.931705 3.305279 2.069825 4.942826 12.127660 43 H 4.146704 2.793941 2.086111 5.117083 12.439295 11 12 13 14 15 11 C 0.000000 12 C 2.092589 0.000000 13 C 3.481384 2.537508 0.000000 14 C 4.060390 3.622085 1.516441 0.000000 15 C 4.639575 4.123921 2.681378 1.558979 0.000000 16 C 5.038872 5.058806 3.891783 2.586685 1.482514 17 C 5.740980 5.744644 4.982651 3.820421 2.455122 18 C 6.290633 5.863627 5.295740 4.364604 2.818135 19 C 5.728228 4.914838 4.479260 3.863573 2.420423 20 C 4.797796 3.855333 3.152189 2.664902 1.472717 21 C 5.476499 4.791306 2.596616 1.470537 1.576515 22 C 6.613621 6.176293 3.880141 2.616508 2.672638 23 C 8.507857 8.405997 6.081577 4.784531 4.870088 24 C 8.800190 8.378408 6.033310 4.829383 4.727230 25 C 10.200070 9.648464 7.311149 6.184420 5.970177 26 C 11.284401 10.869750 8.488491 7.328601 7.191059 27 C 12.577285 12.062190 9.693428 8.580364 8.369886 28 C 12.886615 12.165862 9.871441 8.846050 8.513548 29 C 11.959580 11.097442 8.888396 7.934287 7.521177 30 C 10.593926 9.792817 7.560211 6.563309 6.186540 31 C 14.286266 13.504995 11.233632 10.244248 9.876219 32 H 1.080321 3.136811 4.463642 4.876425 5.404425 33 H 3.152179 1.080358 2.873086 4.069401 4.440843 34 H 5.143115 5.496377 4.171172 2.767091 2.224955 35 H 7.355596 6.911900 6.324332 5.354478 3.798218 36 H 5.945221 4.882782 2.758706 2.182522 2.210374 37 H 9.280374 9.329230 7.024352 5.723931 5.842366 38 H 11.210965 10.983092 8.585273 7.380370 7.362478 39 H 13.430216 13.002203 10.608260 9.474625 9.310139 40 H 12.390386 11.378987 9.276077 8.418446 7.923320 41 H 9.917882 8.981603 6.849640 5.939210 5.478502 42 H 4.144758 2.665359 1.087122 2.177079 2.908172 43 H 3.900207 3.168041 1.093401 2.117566 3.550993 16 17 18 19 20 16 C 0.000000 17 C 1.346434 0.000000 18 C 2.416459 1.453955 0.000000 19 C 2.755362 2.366619 1.344990 0.000000 20 C 2.442953 2.734719 2.359824 1.331728 0.000000 21 C 2.636126 3.732661 4.058247 3.631815 2.650209 22 C 3.090908 4.137440 4.655446 4.585814 3.876520 23 C 4.717410 5.573372 6.314711 6.618079 6.136107 24 C 4.828663 5.572536 6.005736 6.185328 5.775274 25 C 6.087539 6.657622 6.902741 7.106217 6.843907 26 C 7.163889 7.721971 8.081109 8.394194 8.150706 27 C 8.371630 8.826718 9.053071 9.366644 9.214619 28 C 8.647094 9.003696 9.004266 9.227252 9.160150 29 C 7.790546 8.120928 7.973676 8.082202 8.028653 30 C 6.477180 6.906533 6.854997 6.938202 6.787180 31 C 10.013925 10.299103 10.216554 10.443795 10.444591 32 H 5.561162 6.184673 6.860820 6.453710 5.634539 33 H 5.548982 6.153183 6.028430 4.910322 3.897265 34 H 1.082964 2.109904 3.401134 3.838025 3.432853 35 H 3.303324 2.191857 1.088475 2.162041 3.331250 36 H 3.478304 4.388285 4.375725 3.700060 2.727485 37 H 5.537147 6.335490 7.166535 7.576946 7.139900 38 H 7.216980 7.849227 8.391596 8.768840 8.462178 39 H 9.236234 9.692560 9.991113 10.362641 10.211146 40 H 8.285809 8.528180 8.199775 8.225590 8.247968 41 H 5.924371 6.328505 6.125930 6.073130 5.923211 42 H 4.313679 5.252718 5.269996 4.253055 2.952618 43 H 4.671867 5.866769 6.283190 5.520823 4.195090 21 22 23 24 25 21 C 0.000000 22 C 1.477712 0.000000 23 C 3.889439 2.424019 0.000000 24 C 3.613486 2.216782 1.368130 0.000000 25 C 4.865397 3.587572 2.539587 1.475127 0.000000 26 C 6.098507 4.721973 3.021799 2.507065 1.401260 27 C 7.283770 5.974190 4.405122 3.778333 2.422009 28 C 7.450530 6.306119 5.207156 4.267431 2.792419 29 C 6.489499 5.518485 4.953869 3.764828 2.422043 30 C 5.127833 4.132304 3.772792 2.485686 1.400647 31 C 8.831546 7.726903 6.621023 5.705497 4.230497 32 H 6.302943 7.329255 9.053195 9.467300 10.897179 33 H 5.004298 6.455847 8.790389 8.600083 9.774110 34 H 2.961771 3.061328 4.264312 4.677633 6.024211 35 H 4.871095 5.274523 6.687755 6.291899 7.003895 36 H 1.085495 2.131776 4.486824 3.912252 4.945677 37 H 4.931675 3.482996 1.080120 2.212489 2.944723 38 H 6.293595 4.840561 2.721739 2.734471 2.162366 39 H 8.228500 6.868822 5.067179 4.654248 3.406315 40 H 6.951996 6.156652 5.897066 4.634950 3.406510 41 H 4.471916 3.734413 4.039848 2.676523 2.147026 42 H 2.751398 4.143504 6.477868 6.199665 7.344790 43 H 3.084952 4.113269 6.090414 6.132711 7.408404 26 27 28 29 30 26 C 0.000000 27 C 1.385689 0.000000 28 C 2.407590 1.400117 0.000000 29 C 2.790267 2.427792 1.398976 0.000000 30 C 2.415878 2.790772 2.407896 1.386857 0.000000 31 C 3.721767 2.455598 1.438079 2.455693 3.722906 32 H 11.919859 13.240349 13.622443 12.748852 11.372964 33 H 11.052738 12.175608 12.160517 11.019338 9.770292 34 H 6.954236 8.233083 8.680985 7.968009 6.638212 35 H 8.130259 8.986130 8.857029 7.845225 6.853200 36 H 6.264632 7.329494 7.313041 6.228095 4.937452 37 H 2.911463 4.245425 5.281962 5.311085 4.313111 38 H 1.084558 2.133340 3.385875 3.874736 3.403815 39 H 2.149159 1.084071 2.156507 3.408438 3.874816 40 H 3.874472 3.408588 2.155321 1.084229 2.150388 41 H 3.394214 3.874139 3.393867 2.147688 1.083431 42 H 8.603797 9.719194 9.744212 8.660451 7.392651 43 H 8.498803 9.714931 9.968508 9.065489 7.751364 31 32 33 34 35 31 C 0.000000 32 H 15.035727 0.000000 33 H 13.451164 4.168229 0.000000 34 H 10.077762 5.535076 6.123437 0.000000 35 H 9.983395 7.894412 7.019521 4.186012 0.000000 36 H 8.632391 6.869215 4.860477 3.972688 5.117582 37 H 6.624186 9.746978 9.768066 4.956119 7.481237 38 H 4.586843 11.773030 11.263376 6.846758 8.504263 39 H 2.673775 14.053865 13.154040 9.016903 9.907064 40 H 2.673983 13.224247 11.203772 8.583849 8.006066 41 H 4.600519 10.744690 8.888964 6.237198 6.162979 42 H 11.052695 5.194041 2.567933 4.798259 6.240360 43 H 11.330284 4.807466 3.518247 4.757804 7.295996 36 37 38 39 40 36 H 0.000000 37 H 5.560017 0.000000 38 H 6.613667 2.249610 0.000000 39 H 8.328422 4.697555 2.460403 0.000000 40 H 6.550938 6.333160 4.958909 4.301268 0.000000 41 H 4.135378 4.786819 4.295925 4.958197 2.483081 42 H 2.486734 7.484894 8.831397 10.685800 8.928884 43 H 3.237900 6.969244 8.525679 10.581886 9.507240 41 42 43 41 H 0.000000 42 H 6.578044 0.000000 43 H 7.127933 1.780559 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): 0.3272033 0.0637428 0.0618373 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 2865.8880288847 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000137 -0.000096 0.000066 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1929 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2355 41. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000001669 0.000001695 -0.000000863 2 9 -0.000000457 0.000001835 -0.000000295 3 9 0.000000106 0.000001204 0.000000720 4 8 -0.000000325 0.000001583 0.000001637 5 1 -0.000000252 0.000001425 -0.000003521 6 7 -0.000001848 -0.000000459 0.000003725 7 7 -0.000001055 0.000002714 -0.000001162 8 7 0.000000385 0.000000845 -0.000000201 9 7 -0.000000166 -0.000000500 -0.000000962 10 7 0.000000629 -0.000004715 0.000001023 11 6 -0.000000232 0.000002502 -0.000005409 12 6 0.000000508 0.000005792 0.000000601 13 6 0.000001050 0.000001389 0.000000513 14 6 0.000000116 -0.000001454 -0.000001052 15 6 -0.000000937 0.000002464 0.000004143 16 6 0.000001067 -0.000000471 -0.000000032 17 6 0.000000257 0.000001773 0.000000972 18 6 -0.000000107 0.000003876 0.000001131 19 6 -0.000001455 -0.000004970 0.000002941 20 6 0.000001198 0.000004618 -0.000001904 21 6 -0.000000423 0.000001194 -0.000002966 22 6 -0.000000781 -0.000000548 -0.000001119 23 6 -0.000001387 -0.000001680 0.000001141 24 6 0.000000161 -0.000001925 -0.000000860 25 6 0.000000190 -0.000002847 -0.000000115 26 6 -0.000000988 -0.000002085 0.000001771 27 6 0.000000843 -0.000005117 -0.000002568 28 6 0.000000219 -0.000001852 0.000002026 29 6 0.000000721 -0.000003307 -0.000000564 30 6 0.000000937 0.000000818 0.000001785 31 6 0.000000661 -0.000002290 -0.000000529 32 1 -0.000000553 0.000002572 -0.000000821 33 1 0.000000106 0.000001862 -0.000000007 34 1 -0.000000423 0.000001309 0.000000005 35 1 -0.000000192 0.000001368 0.000001076 36 1 0.000000507 -0.000000632 0.000000359 37 1 0.000000115 -0.000001376 -0.000001239 38 1 -0.000000157 -0.000002049 -0.000001067 39 1 0.000000198 -0.000003258 -0.000000231 40 1 0.000000512 -0.000002126 0.000001299 41 1 0.000000005 -0.000001628 0.000001226 42 1 -0.000000043 0.000001026 -0.000000172 43 1 -0.000000377 0.000001426 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005792 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003886 RMS 0.000000769 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= -7.50D-10 DEPred=-4.58D-10 R= 1.64D+00 Trust test= 1.64D+00 RLast= 3.11D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00077 0.00197 0.00297 0.00946 0.01057 Eigenvalues --- 0.01303 0.01463 0.01532 0.01703 0.01784 Eigenvalues --- 0.01792 0.01871 0.01880 0.02041 0.02078 Eigenvalues --- 0.02096 0.02144 0.02149 0.02179 0.02182 Eigenvalues --- 0.02205 0.02207 0.02214 0.02344 0.02385 Eigenvalues --- 0.02435 0.02484 0.02529 0.02544 0.02594 Eigenvalues --- 0.02979 0.03301 0.03961 0.04754 0.05725 Eigenvalues --- 0.05835 0.05865 0.06433 0.06697 0.07203 Eigenvalues --- 0.08498 0.08962 0.09242 0.10581 0.12426 Eigenvalues --- 0.12966 0.14810 0.15790 0.15814 0.15979 Eigenvalues --- 0.15995 0.16000 0.16005 0.16054 0.16104 Eigenvalues --- 0.16451 0.17370 0.18104 0.20361 0.21051 Eigenvalues --- 0.21997 0.22361 0.22763 0.22905 0.23665 Eigenvalues --- 0.23842 0.24126 0.24328 0.24698 0.24868 Eigenvalues --- 0.24992 0.25201 0.26039 0.26639 0.27951 Eigenvalues --- 0.29855 0.30052 0.31024 0.31144 0.32462 Eigenvalues --- 0.33336 0.33794 0.34436 0.34623 0.34935 Eigenvalues --- 0.34984 0.35125 0.35242 0.35310 0.35404 Eigenvalues --- 0.35421 0.35444 0.35603 0.35734 0.35860 Eigenvalues --- 0.35976 0.36026 0.37039 0.40500 0.41988 Eigenvalues --- 0.42474 0.42786 0.45756 0.46097 0.46660 Eigenvalues --- 0.47159 0.47714 0.48239 0.49036 0.50161 Eigenvalues --- 0.51079 0.51688 0.52077 0.53508 0.54078 Eigenvalues --- 0.55298 0.56688 0.58429 0.60391 0.63670 Eigenvalues --- 0.64984 0.68910 1.30289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.85230061D-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= 7.72007183D-04 Quartic linear search produced a step of 1.11575. Iteration 1 RMS(Cart)= 0.00018394 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 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23948 0.00000 0.00000 0.00000 0.00000 3.23948 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55019 0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 0.00001 0.00000 0.00001 1.84802 R6 2.60677 -0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56075 -0.00000 -0.00000 -0.00000 -0.00000 2.56075 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49798 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 -0.00000 -0.00000 2.53457 R12 2.74913 0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45737 -0.00000 -0.00000 -0.00000 -0.00000 2.45737 R14 2.60358 0.00000 -0.00000 0.00000 -0.00000 2.60358 R15 2.18821 -0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 -0.00000 -0.00000 -0.00000 2.86565 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 -0.00001 0.00000 -0.00001 2.94604 R22 2.77891 -0.00000 0.00000 -0.00000 0.00000 2.77892 R23 2.80154 0.00000 0.00000 0.00000 0.00000 2.80155 R24 2.78303 0.00000 0.00001 0.00000 0.00001 2.78304 R25 2.97918 -0.00000 0.00000 -0.00001 -0.00000 2.97918 R26 2.54439 0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 0.00000 2.04651 R28 2.74758 -0.00000 -0.00000 -0.00000 -0.00000 2.74757 R29 2.54166 -0.00000 -0.00000 -0.00000 -0.00001 2.54166 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51660 -0.00000 -0.00000 -0.00000 -0.00000 2.51660 R32 2.79247 0.00000 -0.00000 0.00000 -0.00000 2.79247 R33 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58539 -0.00000 -0.00000 0.00000 -0.00000 2.58539 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78759 0.00000 -0.00000 0.00000 0.00000 2.78759 R37 2.64800 0.00000 -0.00000 0.00000 -0.00000 2.64800 R38 2.64684 0.00000 -0.00000 0.00000 -0.00000 2.64684 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R41 2.64584 0.00000 -0.00000 0.00000 0.00000 2.64584 R42 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R43 2.64368 0.00000 -0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 -0.00000 0.00000 0.00000 0.00000 2.71758 R45 2.62078 -0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 A1 1.55343 0.00000 0.00000 0.00000 0.00000 1.55344 A2 1.87035 -0.00000 0.00000 -0.00000 -0.00000 1.87035 A3 1.79466 0.00000 0.00001 0.00001 0.00001 1.79467 A4 1.79474 0.00000 0.00000 0.00000 0.00001 1.79475 A5 1.91189 -0.00000 -0.00000 0.00000 -0.00000 1.91189 A6 2.09723 0.00000 0.00000 0.00000 0.00001 2.09724 A7 2.27404 -0.00000 -0.00000 -0.00000 -0.00001 2.27403 A8 1.94954 0.00000 0.00000 0.00000 0.00000 1.94954 A9 1.99895 -0.00000 -0.00001 -0.00000 -0.00001 1.99894 A10 2.15930 0.00000 -0.00000 0.00000 0.00000 2.15931 A11 2.12493 0.00000 0.00001 0.00000 0.00001 2.12494 A12 1.92451 -0.00000 -0.00000 -0.00000 -0.00001 1.92450 A13 2.21673 0.00000 -0.00000 -0.00000 -0.00000 2.21672 A14 2.14194 0.00000 0.00000 0.00001 0.00001 2.14195 A15 1.92480 -0.00000 -0.00000 -0.00001 -0.00001 1.92479 A16 1.88780 0.00000 -0.00000 -0.00000 -0.00000 1.88779 A17 1.90382 0.00000 -0.00000 0.00000 0.00000 1.90382 A18 1.96234 0.00000 0.00000 0.00000 0.00000 1.96235 A19 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A20 1.91090 -0.00000 0.00000 0.00000 0.00000 1.91090 A21 1.97927 0.00000 -0.00000 -0.00000 -0.00001 1.97927 A22 2.00715 -0.00000 -0.00000 0.00000 -0.00000 2.00715 A23 2.00147 -0.00000 0.00000 0.00000 0.00000 2.00147 A24 2.11792 0.00000 0.00001 0.00000 0.00001 2.11793 A25 2.10748 0.00000 -0.00000 0.00000 0.00000 2.10749 A26 2.03335 -0.00000 0.00000 0.00000 0.00000 2.03335 A27 2.14714 0.00000 0.00001 -0.00001 -0.00000 2.14713 A28 1.94626 0.00000 -0.00000 0.00000 0.00000 1.94626 A29 2.07687 -0.00000 -0.00000 -0.00000 -0.00001 2.07686 A30 2.10626 0.00000 -0.00000 0.00001 0.00000 2.10627 A31 2.10042 -0.00000 -0.00000 0.00000 -0.00000 2.10042 A32 2.08516 0.00000 0.00000 -0.00000 -0.00000 2.08516 A33 2.09751 -0.00000 0.00000 -0.00000 0.00000 2.09751 A34 2.11021 0.00000 -0.00000 0.00000 -0.00000 2.11021 A35 2.07441 -0.00000 -0.00000 0.00000 0.00000 2.07441 A36 2.08110 -0.00000 0.00000 0.00000 0.00000 2.08110 A37 2.01419 -0.00000 -0.00000 -0.00000 -0.00001 2.01418 A38 2.06648 0.00000 0.00000 0.00001 0.00001 2.06649 A39 2.18217 0.00000 -0.00000 -0.00000 -0.00000 2.18217 A40 2.15852 0.00000 0.00001 0.00001 0.00002 2.15853 A41 2.06165 0.00000 0.00001 0.00000 0.00001 2.06165 A42 2.13117 0.00000 0.00000 0.00000 0.00001 2.13118 A43 2.08114 -0.00000 -0.00001 -0.00001 -0.00002 2.08112 A44 2.18369 -0.00000 -0.00000 -0.00000 -0.00000 2.18368 A45 2.03265 0.00000 0.00000 -0.00000 0.00000 2.03265 A46 2.13055 -0.00000 -0.00000 -0.00001 -0.00001 2.13053 A47 1.93591 0.00000 -0.00000 0.00000 0.00000 1.93591 A48 1.94831 0.00000 0.00000 0.00001 0.00001 1.94832 A49 1.99296 -0.00000 -0.00000 0.00000 -0.00000 1.99296 A50 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A51 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A52 1.93215 -0.00000 -0.00000 -0.00000 -0.00000 1.93214 A53 2.10098 0.00000 -0.00000 -0.00000 -0.00001 2.10098 A54 2.25005 0.00000 0.00000 0.00000 0.00001 2.25006 A55 1.99663 0.00000 -0.00000 -0.00000 -0.00000 1.99662 A56 2.07844 0.00000 -0.00000 -0.00000 -0.00000 2.07844 A57 2.20810 -0.00000 0.00000 0.00000 0.00000 2.20810 A58 2.11655 -0.00000 0.00000 0.00000 0.00000 2.11655 A59 2.08734 0.00000 -0.00000 0.00000 0.00000 2.08734 A60 2.07930 0.00000 -0.00000 -0.00000 -0.00000 2.07929 A61 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.07601 0.00000 -0.00000 -0.00000 -0.00000 2.07600 A64 2.08724 -0.00000 0.00000 0.00000 0.00000 2.08724 A65 2.10262 -0.00000 -0.00000 -0.00000 -0.00000 2.10262 A66 2.09331 0.00000 -0.00000 -0.00000 -0.00000 2.09331 A67 2.09970 0.00000 -0.00000 -0.00000 -0.00000 2.09970 A68 2.09098 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A70 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A71 2.09284 0.00000 -0.00000 -0.00000 -0.00000 2.09284 A72 2.10270 -0.00000 -0.00000 -0.00000 -0.00000 2.10270 A73 2.10591 -0.00000 0.00000 0.00000 0.00000 2.10591 A74 2.07795 0.00000 -0.00000 0.00000 -0.00000 2.07795 A75 2.09932 -0.00000 0.00000 -0.00000 0.00000 2.09932 A76 3.14155 -0.00000 -0.00000 -0.00001 -0.00001 3.14154 A77 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D1 0.00907 0.00000 0.00002 -0.00001 0.00001 0.00908 D2 3.13824 0.00000 0.00001 0.00000 0.00001 3.13826 D3 -0.01024 -0.00000 -0.00001 0.00001 -0.00000 -0.01025 D4 3.12725 0.00000 0.00001 0.00002 0.00003 3.12727 D5 -0.89473 -0.00000 -0.00001 -0.00002 -0.00003 -0.89476 D6 1.65040 0.00000 -0.00000 -0.00002 -0.00003 1.65037 D7 2.87015 -0.00000 -0.00000 -0.00003 -0.00003 2.87012 D8 -0.00694 -0.00000 0.00001 -0.00001 0.00001 -0.00693 D9 3.13440 -0.00000 -0.00000 0.00000 0.00000 3.13440 D10 0.00580 0.00000 -0.00000 0.00000 -0.00000 0.00580 D11 -3.13009 -0.00000 0.00000 0.00000 0.00001 -3.13008 D12 -0.00114 0.00000 0.00001 -0.00001 0.00001 -0.00114 D13 3.13396 0.00000 0.00001 -0.00001 -0.00001 3.13395 D14 0.00510 -0.00000 -0.00002 0.00001 -0.00001 0.00510 D15 -3.13623 -0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D16 -0.00313 -0.00000 -0.00001 0.00000 -0.00000 -0.00313 D17 3.13305 0.00000 -0.00001 0.00000 -0.00001 3.13304 D18 -3.13737 -0.00000 0.00000 0.00001 0.00001 -3.13735 D19 -0.00118 0.00000 -0.00000 0.00001 0.00000 -0.00118 D20 -0.83337 0.00000 0.00001 0.00003 0.00004 -0.83333 D21 -2.98584 0.00000 0.00001 0.00003 0.00004 -2.98580 D22 1.22023 0.00000 0.00001 0.00003 0.00004 1.22027 D23 2.30021 0.00000 0.00000 0.00002 0.00002 2.30023 D24 0.14774 0.00000 0.00000 0.00002 0.00003 0.14776 D25 -1.92938 -0.00000 0.00000 0.00002 0.00002 -1.92936 D26 -0.00518 -0.00000 -0.00002 0.00001 -0.00001 -0.00519 D27 -3.13509 -0.00000 -0.00001 -0.00000 -0.00001 -3.13510 D28 -0.00306 -0.00000 0.00001 0.00000 0.00001 -0.00306 D29 -3.13760 0.00000 0.00000 -0.00000 -0.00000 -3.13760 D30 1.20428 0.00000 -0.00001 0.00000 -0.00001 1.20427 D31 -1.29867 -0.00000 -0.00001 0.00000 -0.00000 -1.29868 D32 -2.60246 0.00000 -0.00001 0.00001 -0.00001 -2.60247 D33 -2.97046 -0.00000 -0.00001 0.00000 -0.00001 -2.97047 D34 0.80977 -0.00000 -0.00001 0.00000 -0.00001 0.80976 D35 -0.49402 0.00000 -0.00002 0.00000 -0.00001 -0.49403 D36 -0.86785 -0.00000 -0.00001 0.00000 -0.00000 -0.86786 D37 2.91238 -0.00000 -0.00001 0.00000 -0.00000 2.91238 D38 1.60859 0.00000 -0.00001 0.00001 -0.00001 1.60859 D39 -0.04126 0.00000 0.00001 0.00001 0.00001 -0.04124 D40 -2.56100 0.00000 -0.00000 0.00002 0.00001 -2.56098 D41 2.45230 0.00000 0.00001 0.00000 0.00001 2.45231 D42 -0.06744 0.00000 -0.00000 0.00001 0.00001 -0.06743 D43 0.07420 0.00000 -0.00000 -0.00001 -0.00001 0.07418 D44 2.66749 -0.00000 0.00001 -0.00000 0.00001 2.66750 D45 -2.39442 -0.00000 0.00000 -0.00001 -0.00001 -2.39443 D46 0.19887 -0.00000 0.00001 -0.00000 0.00001 0.19888 D47 -2.87588 -0.00000 -0.00003 0.00002 -0.00001 -2.87589 D48 0.28043 0.00000 -0.00002 0.00002 -0.00000 0.28043 D49 -0.28702 -0.00000 -0.00002 0.00001 -0.00001 -0.28703 D50 2.86929 -0.00000 -0.00001 0.00001 -0.00000 2.86929 D51 2.29127 0.00000 -0.00003 0.00002 -0.00001 2.29126 D52 -0.83560 0.00000 -0.00002 0.00002 -0.00000 -0.83560 D53 0.07321 -0.00000 0.00004 -0.00002 0.00002 0.07323 D54 3.07233 -0.00000 0.00003 -0.00002 0.00001 3.07233 D55 -2.47355 0.00000 0.00003 -0.00001 0.00002 -2.47353 D56 0.52556 0.00000 0.00002 -0.00001 0.00001 0.52556 D57 1.24211 0.00000 0.00004 -0.00002 0.00002 1.24213 D58 -2.04196 -0.00000 0.00003 -0.00002 0.00001 -2.04195 D59 -0.20289 0.00000 0.00001 0.00000 0.00001 -0.20288 D60 -2.55641 -0.00000 0.00001 0.00000 0.00001 -2.55641 D61 2.32288 0.00000 -0.00001 0.00001 0.00001 2.32289 D62 -0.03064 0.00000 -0.00001 0.00001 0.00001 -0.03064 D63 3.13487 -0.00000 0.00001 -0.00001 -0.00000 3.13487 D64 -0.20873 -0.00000 0.00000 -0.00000 0.00000 -0.20873 D65 -0.02154 -0.00000 0.00000 -0.00001 -0.00001 -0.02155 D66 2.91804 -0.00000 -0.00000 -0.00000 -0.00001 2.91803 D67 -2.83057 0.00000 0.00000 0.00001 0.00001 -2.83056 D68 0.51538 0.00000 0.00001 0.00000 0.00001 0.51540 D69 0.50887 -0.00000 0.00001 -0.00000 0.00000 0.50887 D70 -2.42837 -0.00000 0.00001 -0.00000 0.00001 -2.42836 D71 -0.27323 0.00000 -0.00000 -0.00000 -0.00001 -0.27323 D72 2.64859 0.00000 -0.00001 0.00000 -0.00001 2.64858 D73 2.73966 -0.00000 -0.00002 0.00001 -0.00001 2.73965 D74 -0.25354 -0.00000 -0.00001 0.00001 0.00000 -0.25354 D75 -0.12412 0.00000 0.00004 0.00005 0.00009 -0.12403 D76 3.00436 0.00000 0.00003 0.00006 0.00010 3.00446 D77 1.19471 0.00000 0.00003 0.00005 0.00008 1.19478 D78 -1.95999 0.00000 0.00002 0.00006 0.00008 -1.95991 D79 -2.73984 0.00000 0.00003 0.00005 0.00008 -2.73976 D80 0.38865 0.00000 0.00002 0.00006 0.00008 0.38873 D81 0.00984 0.00000 0.00001 -0.00001 -0.00000 0.00984 D82 -3.13942 0.00000 0.00001 -0.00001 0.00001 -3.13942 D83 -3.12721 -0.00000 -0.00002 -0.00002 -0.00003 -3.12724 D84 0.00672 -0.00000 -0.00001 -0.00001 -0.00003 0.00669 D85 -3.01994 -0.00000 -0.00015 -0.00016 -0.00031 -3.02025 D86 0.12258 -0.00000 -0.00015 -0.00015 -0.00031 0.12227 D87 0.12965 -0.00000 -0.00016 -0.00016 -0.00032 0.12933 D88 -3.01102 -0.00000 -0.00016 -0.00016 -0.00032 -3.01133 D89 -3.13363 -0.00000 -0.00001 -0.00001 -0.00001 -3.13364 D90 0.01668 -0.00000 -0.00002 -0.00002 -0.00004 0.01664 D91 0.00704 -0.00000 -0.00001 -0.00001 -0.00002 0.00703 D92 -3.12584 -0.00000 -0.00002 -0.00002 -0.00004 -3.12588 D93 3.13513 0.00000 0.00000 0.00000 0.00001 3.13514 D94 -0.00508 -0.00000 0.00000 0.00000 0.00001 -0.00508 D95 -0.00556 0.00000 0.00001 0.00001 0.00001 -0.00555 D96 3.13742 0.00000 0.00001 0.00001 0.00001 3.13743 D97 -0.00363 0.00000 0.00001 0.00000 0.00001 -0.00362 D98 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D99 3.12937 0.00000 0.00002 0.00002 0.00003 3.12941 D100 -0.00797 0.00000 0.00001 0.00001 0.00002 -0.00795 D101 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14056 -0.00000 -0.00000 -0.00000 -0.00001 -3.14057 D103 3.13603 0.00000 0.00001 0.00001 0.00002 3.13604 D104 -0.00319 0.00000 0.00000 0.00000 0.00001 -0.00319 D105 0.00280 0.00000 -0.00000 -0.00000 -0.00000 0.00279 D106 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D107 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D108 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D109 0.00070 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 D110 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D111 -3.13957 -0.00000 -0.00000 -0.00000 -0.00000 -3.13957 D112 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001059 0.000006 NO RMS Displacement 0.000184 0.000004 NO Predicted change in Energy=-9.398728D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.617296 5.312856 7.284155 2 9 0 -1.113846 7.942721 3.832067 3 9 0 3.890985 9.618335 3.870604 4 8 0 3.105890 5.627727 4.901495 5 1 0 3.255190 5.387980 3.965234 6 7 0 5.273145 7.439655 0.955826 7 7 0 4.363251 6.039179 2.465182 8 7 0 4.956449 7.080419 3.087756 9 7 0 2.048635 7.544089 8.478218 10 7 0 -0.372514 9.400647 15.457921 11 6 0 4.576327 6.300905 1.188110 12 6 0 5.490345 7.904467 2.174070 13 6 0 4.935365 7.172457 4.539463 14 6 0 3.532348 6.929832 5.061250 15 6 0 2.417093 8.010204 4.921934 16 6 0 1.059363 7.519741 4.584490 17 6 0 0.116002 8.375498 4.147875 18 6 0 0.349753 9.806364 4.257258 19 6 0 1.638813 10.186268 4.202612 20 6 0 2.662607 9.349340 4.360377 21 6 0 3.065281 7.581974 6.293745 22 6 0 2.282225 6.923176 7.359783 23 6 0 0.984399 5.532307 8.862116 24 6 0 1.313131 6.768473 9.347509 25 6 0 0.950616 7.317978 10.667596 26 6 0 0.330693 6.523155 11.640982 27 6 0 -0.013220 7.054109 12.873841 28 6 0 0.266146 8.397975 13.150081 29 6 0 0.890020 9.201191 12.189479 30 6 0 1.228219 8.659707 10.958304 31 6 0 -0.087626 8.953438 14.428510 32 1 0 4.216191 5.648150 0.406248 33 1 0 6.011374 8.812670 2.440286 34 1 0 0.827296 6.468812 4.704929 35 1 0 -0.476999 10.443980 4.565001 36 1 0 3.693137 8.373990 6.689736 37 1 0 0.410174 4.748667 9.334169 38 1 0 0.119823 5.478013 11.442286 39 1 0 -0.492185 6.435722 13.624441 40 1 0 1.104614 10.240701 12.410664 41 1 0 1.711093 9.272079 10.206204 42 1 0 5.320269 8.148901 4.822736 43 1 0 5.577833 6.392148 4.956455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127595 0.000000 3 F 5.946355 5.278020 0.000000 4 O 2.827035 4.930421 4.195719 0.000000 5 H 3.701834 5.062895 4.278912 0.977933 0.000000 6 N 7.611587 7.022784 3.892678 4.852667 4.163899 7 N 5.593774 5.957385 3.874094 2.772339 1.975352 8 N 5.646590 6.176249 2.861657 2.970611 2.555113 9 N 2.567147 5.634440 5.378369 4.193231 5.145057 10 N 9.353065 11.740340 12.348713 11.737647 12.702109 11 C 6.847910 6.485687 4.320973 4.050256 3.207998 12 C 6.915917 6.809240 2.893703 4.278786 3.812728 13 C 4.690526 6.138948 2.742338 2.421619 2.517358 14 C 3.350126 4.911614 2.962145 1.379444 1.911903 15 C 3.673615 3.695929 2.421515 2.480133 2.914402 16 C 3.531263 2.338352 3.596083 2.805082 3.122425 17 C 4.633563 1.341476 3.983970 4.130088 4.337409 18 C 5.564205 2.407504 3.567237 5.047013 5.296126 19 C 5.765979 3.570426 2.346285 4.839530 5.068786 20 C 5.092579 4.064393 1.349499 3.786782 4.024881 21 C 2.868182 4.863651 3.271110 2.399811 3.204939 22 C 1.743841 5.001755 4.693225 2.898241 3.850513 23 C 1.714258 5.959372 7.075243 4.494035 5.399701 24 C 2.543378 6.139151 6.690556 4.927711 5.886106 25 C 3.989066 7.167758 7.754773 6.383579 7.345584 26 C 4.701289 8.067280 9.090357 7.343311 8.292069 27 C 6.077429 9.151758 10.142798 8.678809 9.634405 28 C 6.764071 9.430642 10.036804 9.153010 10.117107 29 C 6.301610 8.685940 8.853444 8.413944 9.368714 30 C 4.985195 7.535422 7.631827 7.028762 7.982220 31 C 8.197707 10.693889 11.302248 10.584088 11.548465 32 H 7.360182 6.738738 5.279194 4.630381 3.695618 33 H 7.417525 7.311814 2.681595 4.964196 4.653012 34 H 2.934747 2.588885 4.472335 2.436813 2.758625 35 H 6.173192 2.683107 4.499240 6.012206 6.312851 36 H 3.746063 5.608863 3.087886 3.329358 4.065828 37 H 2.444997 6.541998 8.104335 5.261961 6.109688 38 H 4.422641 8.093957 9.417765 7.191729 8.108325 39 H 6.775690 9.927139 11.156995 9.470417 10.413494 40 H 7.129348 9.153939 9.004657 9.037271 9.974927 41 H 4.921648 7.097683 6.709072 6.585341 7.511336 42 H 5.273873 6.513200 2.260231 3.356485 3.552822 43 H 4.718995 6.960394 3.799053 2.588022 2.717635 6 7 8 9 10 6 N 0.000000 7 N 2.251088 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185033 6.616555 6.142268 0.000000 10 N 15.685334 14.231591 13.667563 7.617415 0.000000 11 C 1.355088 1.320915 2.088251 7.815396 15.418396 12 C 1.321872 2.198724 1.341239 7.191489 14.596998 13 C 3.609425 2.431929 1.454775 4.897460 12.343060 14 C 4.488296 2.867617 2.438322 3.775499 11.377330 15 C 4.920627 3.702445 3.267573 3.605577 10.987368 16 C 5.561436 4.195140 4.197677 4.017508 11.127424 17 C 6.136864 5.131175 5.121621 4.814373 11.366914 18 C 6.382833 5.788901 5.479065 5.081397 11.231257 19 C 5.594093 5.257335 4.679307 5.042804 11.460568 20 C 4.696038 4.176257 3.468325 4.537897 11.505219 21 C 5.778260 4.326989 3.755853 2.409757 9.955307 22 C 7.086821 5.391590 5.042461 1.300382 8.874983 23 C 9.194604 7.252194 7.177539 2.308082 7.765945 24 C 9.303362 7.563169 7.249523 1.377757 6.863444 25 C 10.630971 8.975578 8.576544 2.459705 5.388450 26 C 11.808487 10.034494 9.739910 3.741218 4.831508 27 C 13.043519 11.336832 10.975689 4.879839 3.508960 28 C 13.216969 11.684060 11.179681 5.072740 2.596028 29 C 12.186458 10.799241 10.191902 4.226326 3.509485 30 C 10.858155 9.424899 8.850953 2.840513 4.833000 31 C 14.578841 13.092915 12.552433 6.477333 1.157948 32 H 2.151436 2.100890 3.128876 8.570273 16.176844 33 H 2.152620 3.226326 2.129032 7.332750 14.510636 34 H 5.896091 4.207615 4.476518 4.109209 11.209908 35 H 7.424033 6.873102 6.558822 5.486480 10.943270 36 H 6.020559 4.873114 4.030327 2.567448 9.719291 37 H 10.054180 8.029646 8.069904 3.351357 7.730062 38 H 11.847810 9.945349 9.785643 4.095691 5.635137 39 H 13.954953 12.176271 11.879603 5.845328 3.488087 40 H 12.507431 11.277594 10.570744 4.860764 3.489036 41 H 10.080451 8.798239 8.124531 2.466945 5.651414 42 H 3.931697 3.305279 2.069824 4.942867 12.127728 43 H 4.146701 2.793964 2.086113 5.117130 12.439392 11 12 13 14 15 11 C 0.000000 12 C 2.092596 0.000000 13 C 3.481391 2.537503 0.000000 14 C 4.060376 3.622081 1.516439 0.000000 15 C 4.639551 4.123931 2.681380 1.558976 0.000000 16 C 5.038848 5.058827 3.891790 2.586686 1.482515 17 C 5.740962 5.744679 4.982661 3.820422 2.455123 18 C 6.290615 5.863664 5.295747 4.364602 2.818134 19 C 5.728199 4.914865 4.479261 3.863562 2.420413 20 C 4.797766 3.855346 3.152193 2.664900 1.472722 21 C 5.476486 4.791310 2.596617 1.470539 1.576513 22 C 6.613598 6.176292 3.880142 2.616507 2.672626 23 C 8.507823 8.405989 6.081575 4.784528 4.870074 24 C 8.800163 8.378414 6.033332 4.829387 4.727192 25 C 10.200043 9.648475 7.311184 6.184425 5.970123 26 C 11.284385 10.869795 8.488591 7.328633 7.190966 27 C 12.577264 12.062231 9.693521 8.580389 8.369789 28 C 12.886586 12.165879 9.871486 8.846056 8.513480 29 C 11.959542 11.097427 8.888381 7.934269 7.521145 30 C 10.593888 9.792797 7.560183 6.563287 6.186521 31 C 14.286237 13.505013 11.233680 10.244255 9.876148 32 H 1.080322 3.136818 4.463652 4.876412 5.404393 33 H 3.152185 1.080359 2.873088 4.069410 4.440876 34 H 5.143096 5.496396 4.171179 2.767094 2.224957 35 H 7.355581 6.911936 6.324334 5.354471 3.798215 36 H 5.945216 4.882790 2.758710 2.182524 2.210374 37 H 9.280331 9.329213 7.024337 5.723922 5.842360 38 H 11.210963 10.983169 8.585427 7.380429 7.362366 39 H 13.430202 13.002264 10.608388 9.474664 9.310023 40 H 12.390340 11.378949 9.276022 8.418411 7.923308 41 H 9.917836 8.981552 6.849547 5.939162 5.478529 42 H 4.144761 2.665352 1.087122 2.177080 2.908179 43 H 3.900226 3.168031 1.093402 2.117567 3.550995 16 17 18 19 20 16 C 0.000000 17 C 1.346434 0.000000 18 C 2.416459 1.453954 0.000000 19 C 2.755351 2.366609 1.344986 0.000000 20 C 2.442960 2.734726 2.359830 1.331726 0.000000 21 C 2.636120 3.732652 4.058236 3.631804 2.650215 22 C 3.090879 4.137405 4.655414 4.585791 3.876519 23 C 4.717372 5.573322 6.314670 6.618050 6.136105 24 C 4.828577 5.572418 6.005625 6.185253 5.775245 25 C 6.087422 6.657454 6.902574 7.106104 6.843855 26 C 7.163674 7.721653 8.080793 8.393982 8.150605 27 C 8.371415 8.826396 9.052743 9.366421 9.214511 28 C 8.646955 9.003486 9.004046 9.227102 9.160077 29 C 7.790494 8.120854 7.973597 8.082147 8.028627 30 C 6.477155 6.906501 6.854965 6.938181 6.787172 31 C 10.013780 10.298880 10.216318 10.443632 10.444511 32 H 5.561126 6.184638 6.860784 6.453664 5.634498 33 H 5.549026 6.153242 6.028496 4.910382 3.897307 34 H 1.082964 2.109905 3.401133 3.838015 3.432860 35 H 3.303326 2.191863 1.088476 2.162036 3.331251 36 H 3.478299 4.388275 4.375712 3.700052 2.727492 37 H 5.537124 6.335463 7.166518 7.576935 7.139906 38 H 7.216699 7.848813 8.391193 8.768573 8.462054 39 H 9.235968 9.692158 9.990706 10.362365 10.211012 40 H 8.285812 8.528191 8.199787 8.225598 8.247969 41 H 5.924450 6.328628 6.126065 6.073227 5.923263 42 H 4.313690 5.252730 5.270007 4.253062 2.952625 43 H 4.671872 5.866777 6.283196 5.520824 4.195096 21 22 23 24 25 21 C 0.000000 22 C 1.477711 0.000000 23 C 3.889439 2.424020 0.000000 24 C 3.613488 2.216784 1.368129 0.000000 25 C 4.865396 3.587572 2.539591 1.475128 0.000000 26 C 6.098526 4.721987 3.021789 2.507067 1.401260 27 C 7.283782 5.974198 4.405118 3.778334 2.422009 28 C 7.450528 6.306120 5.207167 4.267435 2.792423 29 C 6.489477 5.518473 4.953884 3.764828 2.422043 30 C 5.127809 4.132290 3.772808 2.485686 1.400647 31 C 8.831543 7.726904 6.621036 5.705502 4.230502 32 H 6.302926 7.329227 9.053154 9.467261 10.897136 33 H 5.004320 6.455865 8.790402 8.600114 9.774150 34 H 2.961764 3.061293 4.264262 4.677540 6.024092 35 H 4.871076 5.274484 6.687706 6.291764 7.003687 36 H 1.085495 2.131783 4.486832 3.912272 4.945701 37 H 4.931673 3.482996 1.080120 2.212493 2.944735 38 H 6.293636 4.840589 2.721712 2.734476 2.162367 39 H 8.228522 6.868835 5.067169 4.654249 3.406316 40 H 6.951961 6.156634 5.897086 4.634950 3.406510 41 H 4.471870 3.734387 4.039871 2.676523 2.147026 42 H 2.751407 4.143516 6.477879 6.199702 7.344841 43 H 3.084954 4.113273 6.090415 6.132753 7.408470 26 27 28 29 30 26 C 0.000000 27 C 1.385687 0.000000 28 C 2.407591 1.400118 0.000000 29 C 2.790264 2.427789 1.398975 0.000000 30 C 2.415876 2.790770 2.407898 1.386858 0.000000 31 C 3.721770 2.455602 1.438080 2.455694 3.722909 32 H 11.919815 13.240299 13.622396 12.748805 11.372921 33 H 11.052820 12.175687 12.160564 11.019346 9.770292 34 H 6.954021 8.232871 8.680850 7.967956 6.638182 35 H 8.129867 8.985718 8.856749 7.845121 6.853154 36 H 6.264700 7.329552 7.313064 6.228074 4.937422 37 H 2.911446 4.245422 5.281986 5.311122 4.313148 38 H 1.084559 2.133337 3.385875 3.874733 3.403815 39 H 2.149158 1.084071 2.156507 3.408435 3.874814 40 H 3.874469 3.408585 2.155320 1.084230 2.150388 41 H 3.394212 3.874137 3.393868 2.147688 1.083431 42 H 8.603918 9.719309 9.744273 8.660446 7.392631 43 H 8.498973 9.715095 9.968594 9.065481 7.751333 31 32 33 34 35 31 C 0.000000 32 H 15.035677 0.000000 33 H 13.451213 4.168234 0.000000 34 H 10.077622 5.535048 6.123475 0.000000 35 H 9.983092 7.894380 7.019584 4.186015 0.000000 36 H 8.632413 6.869207 4.860503 3.972682 5.117557 37 H 6.624214 9.746928 9.768069 4.956082 7.481218 38 H 4.586845 11.772991 11.263495 6.846472 8.503768 39 H 2.673778 14.053814 13.154143 9.016641 9.906554 40 H 2.673982 13.224199 11.203750 8.583846 8.006076 41 H 4.600520 10.744651 8.888923 6.237262 6.163138 42 H 11.052760 5.194045 2.567934 4.798268 6.240363 43 H 11.330378 4.807492 3.518236 4.757808 7.295996 36 37 38 39 40 36 H 0.000000 37 H 5.560021 0.000000 38 H 6.613772 2.249535 0.000000 39 H 8.328502 4.697536 2.460398 0.000000 40 H 6.550885 6.333207 4.958907 4.301266 0.000000 41 H 4.135289 4.786867 4.295925 4.958196 2.483081 42 H 2.486747 7.484894 8.831575 10.685954 8.928831 43 H 3.237906 6.969226 8.525932 10.582108 9.507170 41 42 43 41 H 0.000000 42 H 6.577948 0.000000 43 H 7.127801 1.780561 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): 0.3272082 0.0637432 0.0618378 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 2865.8928108917 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000339 -0.000227 0.000154 Rot= 1.000000 0.000005 -0.000001 -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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3149 2966. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2770 1241. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000039 0.000000504 -0.000000836 2 9 0.000000296 0.000002209 0.000000218 3 9 0.000000587 0.000000752 0.000000561 4 8 -0.000000028 0.000000493 -0.000000008 5 1 -0.000000269 0.000002622 -0.000000310 6 7 0.000000637 0.000002268 0.000000731 7 7 -0.000000721 0.000000726 -0.000000636 8 7 0.000000320 0.000001211 -0.000002066 9 7 0.000000273 0.000000608 -0.000000409 10 7 0.000000108 -0.000003469 0.000002576 11 6 0.000000063 0.000004733 -0.000001506 12 6 -0.000001124 0.000003870 -0.000002251 13 6 0.000001348 0.000001447 -0.000000124 14 6 -0.000001669 -0.000003385 0.000000315 15 6 0.000000820 0.000004431 0.000003349 16 6 0.000001127 0.000000344 -0.000000208 17 6 -0.000000963 -0.000000396 0.000000344 18 6 -0.000000683 0.000005325 0.000001163 19 6 -0.000000181 -0.000002578 0.000002215 20 6 -0.000000618 0.000001698 -0.000000272 21 6 0.000000200 0.000001097 -0.000003855 22 6 -0.000000521 -0.000000216 -0.000000649 23 6 -0.000000603 -0.000002782 0.000000388 24 6 -0.000000328 -0.000001758 -0.000000601 25 6 0.000000089 -0.000002772 -0.000000586 26 6 -0.000001057 -0.000003403 0.000001261 27 6 -0.000000049 -0.000005129 -0.000000728 28 6 0.000000076 -0.000001324 0.000002221 29 6 0.000001052 -0.000001945 -0.000000527 30 6 0.000001089 0.000001289 0.000001967 31 6 0.000001475 -0.000004757 -0.000003067 32 1 -0.000000522 0.000002785 0.000000073 33 1 0.000000092 0.000001137 0.000000492 34 1 -0.000000187 0.000001620 -0.000000275 35 1 -0.000000353 0.000000555 0.000001150 36 1 0.000000242 -0.000001086 0.000000553 37 1 0.000000462 -0.000000843 -0.000001235 38 1 0.000000050 -0.000001417 -0.000000773 39 1 0.000000408 -0.000003104 -0.000000623 40 1 0.000000445 -0.000002517 0.000001119 41 1 -0.000000129 -0.000001757 0.000001434 42 1 -0.000000256 0.000000965 -0.000000162 43 1 -0.000001038 0.000001949 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005325 RMS 0.000001696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002546 RMS 0.000000707 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= -1.18D-09 DEPred=-9.40D-10 R= 1.25D+00 Trust test= 1.25D+00 RLast= 6.81D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00061 0.00194 0.00278 0.00923 0.01047 Eigenvalues --- 0.01302 0.01471 0.01534 0.01687 0.01784 Eigenvalues --- 0.01792 0.01876 0.01880 0.02039 0.02077 Eigenvalues --- 0.02097 0.02144 0.02148 0.02179 0.02182 Eigenvalues --- 0.02204 0.02207 0.02214 0.02353 0.02394 Eigenvalues --- 0.02449 0.02482 0.02535 0.02542 0.02600 Eigenvalues --- 0.02933 0.03320 0.04023 0.04725 0.05707 Eigenvalues --- 0.05859 0.05887 0.06468 0.06710 0.07126 Eigenvalues --- 0.08485 0.08991 0.09340 0.10179 0.12303 Eigenvalues --- 0.12943 0.14998 0.15797 0.15824 0.15983 Eigenvalues --- 0.15995 0.16000 0.16005 0.16068 0.16148 Eigenvalues --- 0.16429 0.17077 0.18014 0.20407 0.20998 Eigenvalues --- 0.22005 0.22345 0.22792 0.22999 0.23667 Eigenvalues --- 0.23905 0.24169 0.24378 0.24657 0.24951 Eigenvalues --- 0.24996 0.25281 0.26044 0.26408 0.27834 Eigenvalues --- 0.29644 0.30153 0.30687 0.31122 0.32748 Eigenvalues --- 0.33352 0.34059 0.34430 0.34835 0.34944 Eigenvalues --- 0.35035 0.35193 0.35261 0.35310 0.35415 Eigenvalues --- 0.35435 0.35496 0.35573 0.35736 0.35868 Eigenvalues --- 0.35971 0.36031 0.38227 0.40841 0.42046 Eigenvalues --- 0.42511 0.43881 0.45760 0.46031 0.46676 Eigenvalues --- 0.47116 0.47749 0.48211 0.48926 0.50319 Eigenvalues --- 0.50846 0.51735 0.51927 0.53530 0.54437 Eigenvalues --- 0.55153 0.56899 0.58318 0.59183 0.63736 Eigenvalues --- 0.64350 0.80640 1.31351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.53117026D-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: 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)= 0.00037451 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 3.29538 0.00000 -0.00001 0.00001 -0.00000 3.29538 R2 3.23948 0.00000 0.00000 -0.00001 -0.00000 3.23948 R3 2.53502 -0.00000 0.00001 -0.00000 0.00000 2.53502 R4 2.55018 0.00000 -0.00001 0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00002 -0.00001 0.00000 1.84803 R6 2.60677 -0.00000 0.00001 0.00000 0.00001 2.60678 R7 2.56075 -0.00000 -0.00001 0.00001 -0.00000 2.56074 R8 2.49798 -0.00000 0.00000 -0.00000 0.00000 2.49798 R9 2.55194 -0.00000 0.00000 -0.00000 0.00000 2.55195 R10 2.49617 0.00000 0.00000 -0.00000 0.00000 2.49617 R11 2.53457 0.00000 -0.00000 0.00000 -0.00000 2.53457 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45737 0.00000 -0.00000 0.00000 -0.00000 2.45736 R14 2.60358 0.00000 -0.00000 0.00000 0.00000 2.60359 R15 2.18820 0.00000 -0.00000 0.00000 -0.00000 2.18820 R16 2.04151 -0.00000 0.00000 -0.00000 0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 0.00000 2.04158 R18 2.86565 0.00000 -0.00001 0.00001 0.00000 2.86565 R19 2.05436 -0.00000 0.00000 -0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 -0.00001 -0.00000 -0.00002 2.94602 R22 2.77892 -0.00000 0.00001 -0.00000 0.00000 2.77892 R23 2.80155 -0.00000 0.00001 -0.00001 0.00000 2.80155 R24 2.78304 -0.00000 0.00002 -0.00001 0.00001 2.78305 R25 2.97918 -0.00000 -0.00001 0.00001 0.00000 2.97918 R26 2.54439 0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 0.00000 2.04651 R28 2.74757 0.00000 -0.00000 0.00001 0.00000 2.74758 R29 2.54166 -0.00000 -0.00001 0.00001 -0.00000 2.54165 R30 2.05692 -0.00000 0.00000 -0.00000 0.00000 2.05692 R31 2.51660 -0.00000 -0.00001 0.00001 -0.00000 2.51659 R32 2.79247 0.00000 -0.00000 0.00000 0.00000 2.79247 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 0.00000 -0.00000 0.00000 0.00000 2.58539 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 0.00000 0.00000 0.00000 0.00000 2.78759 R37 2.64800 0.00000 -0.00000 0.00000 0.00000 2.64800 R38 2.64684 0.00000 -0.00000 0.00000 0.00000 2.64684 R39 2.61857 -0.00000 -0.00001 0.00000 -0.00000 2.61857 R40 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R41 2.64584 0.00000 0.00000 -0.00000 0.00000 2.64584 R42 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 R43 2.64368 0.00000 -0.00000 0.00000 -0.00000 2.64368 R44 2.71758 -0.00000 0.00001 -0.00001 -0.00000 2.71758 R45 2.62078 -0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R47 2.04739 -0.00000 -0.00000 -0.00000 -0.00000 2.04739 A1 1.55344 0.00000 0.00000 0.00000 0.00000 1.55344 A2 1.87035 -0.00000 -0.00000 -0.00000 -0.00000 1.87034 A3 1.79467 -0.00000 0.00002 -0.00001 0.00001 1.79468 A4 1.79475 -0.00000 0.00001 -0.00001 0.00000 1.79475 A5 1.91189 0.00000 -0.00000 0.00000 -0.00000 1.91189 A6 2.09724 0.00000 0.00001 -0.00001 0.00000 2.09724 A7 2.27403 -0.00000 -0.00001 0.00001 -0.00000 2.27403 A8 1.94954 -0.00000 0.00001 -0.00000 0.00001 1.94955 A9 1.99894 0.00000 -0.00002 0.00001 -0.00001 1.99893 A10 2.15931 0.00000 0.00000 -0.00000 0.00000 2.15931 A11 2.12494 -0.00000 0.00002 -0.00001 0.00000 2.12494 A12 1.92450 0.00000 -0.00001 0.00001 -0.00000 1.92450 A13 2.21672 0.00000 -0.00001 0.00001 -0.00000 2.21672 A14 2.14195 -0.00000 0.00002 -0.00001 0.00000 2.14195 A15 1.92479 0.00000 -0.00002 0.00002 0.00000 1.92479 A16 1.88779 -0.00000 -0.00000 0.00000 -0.00000 1.88779 A17 1.90382 0.00000 0.00000 -0.00000 0.00000 1.90382 A18 1.96235 -0.00000 0.00001 -0.00001 0.00000 1.96235 A19 1.87363 -0.00000 0.00001 -0.00001 -0.00000 1.87363 A20 1.91090 0.00000 0.00000 -0.00000 -0.00000 1.91090 A21 1.97927 0.00000 -0.00001 0.00001 -0.00001 1.97926 A22 2.00715 0.00000 -0.00001 0.00000 -0.00000 2.00715 A23 2.00147 -0.00000 0.00000 -0.00000 0.00000 2.00147 A24 2.11793 -0.00000 0.00002 -0.00001 0.00000 2.11794 A25 2.10749 0.00000 0.00001 -0.00000 0.00000 2.10749 A26 2.03335 -0.00000 0.00001 0.00000 0.00001 2.03336 A27 2.14713 0.00000 -0.00001 0.00001 -0.00000 2.14713 A28 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A29 2.07686 -0.00000 -0.00002 0.00001 -0.00001 2.07686 A30 2.10627 0.00000 0.00001 -0.00001 -0.00000 2.10627 A31 2.10042 0.00000 -0.00000 0.00000 -0.00000 2.10042 A32 2.08516 -0.00000 -0.00000 -0.00000 -0.00000 2.08516 A33 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09752 A34 2.11021 0.00000 -0.00000 0.00000 0.00000 2.11021 A35 2.07441 -0.00000 0.00000 -0.00000 0.00000 2.07441 A36 2.08110 -0.00000 0.00000 -0.00000 -0.00000 2.08110 A37 2.01418 -0.00000 -0.00002 0.00001 -0.00001 2.01418 A38 2.06649 0.00000 0.00002 -0.00001 0.00001 2.06650 A39 2.18217 0.00000 -0.00001 0.00001 0.00000 2.18217 A40 2.15853 0.00000 0.00004 -0.00002 0.00001 2.15855 A41 2.06165 -0.00000 0.00001 -0.00001 0.00000 2.06166 A42 2.13118 0.00000 0.00001 -0.00001 0.00001 2.13119 A43 2.08112 -0.00000 -0.00003 0.00002 -0.00001 2.08111 A44 2.18368 -0.00000 -0.00001 0.00001 0.00000 2.18369 A45 2.03265 -0.00000 0.00000 0.00000 0.00000 2.03265 A46 2.13053 0.00000 -0.00003 0.00001 -0.00002 2.13052 A47 1.93591 -0.00000 0.00000 0.00000 0.00000 1.93591 A48 1.94832 0.00000 0.00002 -0.00001 0.00001 1.94833 A49 1.99296 -0.00000 -0.00000 -0.00000 -0.00000 1.99295 A50 2.19254 -0.00000 -0.00000 0.00000 0.00000 2.19255 A51 2.09762 0.00000 0.00001 -0.00000 0.00000 2.09762 A52 1.93214 -0.00000 -0.00000 0.00000 0.00000 1.93215 A53 2.10098 0.00000 -0.00001 0.00000 -0.00001 2.10097 A54 2.25006 0.00000 0.00002 -0.00001 0.00001 2.25007 A55 1.99662 0.00000 -0.00000 0.00000 -0.00000 1.99662 A56 2.07844 0.00000 -0.00000 0.00000 -0.00000 2.07843 A57 2.20810 -0.00000 0.00001 -0.00000 0.00001 2.20811 A58 2.11655 -0.00000 0.00001 -0.00000 0.00000 2.11656 A59 2.08734 0.00000 0.00000 0.00000 0.00000 2.08734 A60 2.07929 0.00000 -0.00001 0.00000 -0.00001 2.07929 A61 2.10656 -0.00000 0.00000 -0.00000 0.00000 2.10656 A62 2.10059 0.00000 0.00000 0.00000 0.00001 2.10060 A63 2.07600 0.00000 -0.00001 -0.00000 -0.00001 2.07599 A64 2.08724 -0.00000 0.00000 -0.00000 0.00000 2.08724 A65 2.10262 0.00000 -0.00000 -0.00000 -0.00000 2.10262 A66 2.09331 0.00000 -0.00000 0.00000 -0.00000 2.09331 A67 2.09970 0.00000 -0.00001 0.00001 -0.00000 2.09970 A68 2.09099 -0.00000 0.00001 -0.00000 0.00000 2.09099 A69 2.09250 -0.00000 0.00000 -0.00000 0.00000 2.09250 A70 2.08765 -0.00000 0.00001 -0.00000 0.00000 2.08765 A71 2.09284 0.00000 -0.00000 0.00000 -0.00000 2.09284 A72 2.10270 0.00000 -0.00000 0.00000 -0.00000 2.10270 A73 2.10591 -0.00000 0.00000 0.00000 0.00000 2.10591 A74 2.07795 0.00000 -0.00000 -0.00000 -0.00000 2.07795 A75 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A76 3.14154 -0.00000 -0.00002 0.00001 -0.00001 3.14153 A77 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D1 0.00908 -0.00000 0.00001 -0.00001 0.00000 0.00908 D2 3.13826 -0.00000 0.00002 -0.00003 -0.00000 3.13825 D3 -0.01025 0.00000 -0.00000 0.00002 0.00001 -0.01023 D4 3.12727 0.00000 0.00005 0.00001 0.00007 3.12734 D5 -0.89476 0.00000 -0.00006 0.00004 -0.00002 -0.89477 D6 1.65037 -0.00000 -0.00005 0.00003 -0.00002 1.65035 D7 2.87012 -0.00000 -0.00006 0.00004 -0.00002 2.87010 D8 -0.00693 -0.00000 0.00001 -0.00001 0.00000 -0.00693 D9 3.13440 -0.00000 0.00000 -0.00000 -0.00000 3.13440 D10 0.00580 0.00000 -0.00000 0.00001 0.00000 0.00580 D11 -3.13008 -0.00000 0.00002 -0.00002 0.00000 -3.13008 D12 -0.00114 -0.00000 0.00001 -0.00001 0.00000 -0.00113 D13 3.13395 0.00000 -0.00001 0.00001 0.00000 3.13396 D14 0.00510 0.00000 -0.00002 0.00001 -0.00000 0.00509 D15 -3.13624 -0.00000 -0.00001 0.00000 -0.00000 -3.13624 D16 -0.00313 -0.00000 -0.00001 0.00000 -0.00000 -0.00314 D17 3.13304 0.00000 -0.00002 0.00002 -0.00000 3.13304 D18 -3.13735 -0.00000 0.00002 -0.00002 -0.00000 -3.13736 D19 -0.00118 0.00000 0.00000 -0.00000 0.00000 -0.00118 D20 -0.83333 0.00000 0.00008 -0.00007 0.00001 -0.83332 D21 -2.98580 0.00000 0.00008 -0.00007 0.00001 -2.98579 D22 1.22027 0.00000 0.00008 -0.00007 0.00001 1.22028 D23 2.30023 0.00000 0.00005 -0.00004 0.00001 2.30024 D24 0.14776 0.00000 0.00005 -0.00005 0.00000 0.14776 D25 -1.92936 0.00000 0.00005 -0.00004 0.00001 -1.92935 D26 -0.00519 0.00000 -0.00002 0.00000 -0.00002 -0.00520 D27 -3.13510 0.00000 -0.00003 0.00002 -0.00001 -3.13512 D28 -0.00306 0.00000 0.00002 0.00001 0.00003 -0.00303 D29 -3.13760 -0.00000 -0.00000 0.00000 -0.00000 -3.13760 D30 1.20427 0.00000 -0.00001 -0.00000 -0.00001 1.20426 D31 -1.29868 -0.00000 -0.00000 0.00000 -0.00000 -1.29868 D32 -2.60247 0.00000 -0.00001 0.00000 -0.00001 -2.60248 D33 -2.97047 0.00000 -0.00002 0.00001 -0.00001 -2.97049 D34 0.80976 -0.00000 -0.00002 0.00001 -0.00000 0.80976 D35 -0.49403 0.00000 -0.00002 0.00001 -0.00001 -0.49405 D36 -0.86786 -0.00000 -0.00001 -0.00000 -0.00001 -0.86787 D37 2.91238 -0.00000 -0.00000 -0.00000 -0.00000 2.91238 D38 1.60859 -0.00000 -0.00001 -0.00000 -0.00001 1.60857 D39 -0.04124 -0.00000 0.00003 -0.00001 0.00002 -0.04123 D40 -2.56098 0.00000 0.00003 -0.00002 0.00000 -2.56098 D41 2.45231 0.00000 0.00002 -0.00001 0.00001 2.45231 D42 -0.06743 0.00000 0.00002 -0.00002 -0.00000 -0.06744 D43 0.07418 -0.00000 -0.00002 -0.00000 -0.00003 0.07416 D44 2.66750 -0.00000 0.00001 -0.00001 0.00000 2.66750 D45 -2.39443 -0.00000 -0.00002 -0.00001 -0.00002 -2.39445 D46 0.19888 -0.00000 0.00002 -0.00001 0.00001 0.19889 D47 -2.87589 0.00000 -0.00002 -0.00002 -0.00004 -2.87593 D48 0.28043 0.00000 -0.00000 -0.00002 -0.00002 0.28040 D49 -0.28703 -0.00000 -0.00002 -0.00000 -0.00003 -0.28706 D50 2.86929 -0.00000 -0.00000 -0.00001 -0.00001 2.86927 D51 2.29126 0.00000 -0.00002 -0.00002 -0.00004 2.29122 D52 -0.83560 0.00000 -0.00000 -0.00002 -0.00003 -0.83563 D53 0.07323 -0.00000 0.00004 0.00001 0.00005 0.07328 D54 3.07233 -0.00000 0.00001 0.00002 0.00003 3.07236 D55 -2.47353 0.00000 0.00003 0.00000 0.00004 -2.47350 D56 0.52556 0.00000 0.00001 0.00001 0.00002 0.52558 D57 1.24213 0.00000 0.00004 0.00001 0.00005 1.24219 D58 -2.04195 -0.00000 0.00002 0.00001 0.00004 -2.04192 D59 -0.20288 0.00000 0.00002 -0.00001 0.00001 -0.20287 D60 -2.55641 0.00000 0.00002 -0.00000 0.00001 -2.55639 D61 2.32289 0.00000 0.00001 -0.00002 -0.00001 2.32288 D62 -0.03064 0.00000 0.00001 -0.00001 -0.00000 -0.03064 D63 3.13487 -0.00000 -0.00000 0.00001 0.00001 3.13488 D64 -0.20873 -0.00000 0.00001 0.00000 0.00001 -0.20872 D65 -0.02155 -0.00000 -0.00002 0.00002 -0.00000 -0.02156 D66 2.91803 -0.00000 -0.00001 0.00001 -0.00001 2.91803 D67 -2.83056 0.00000 0.00002 -0.00000 0.00001 -2.83055 D68 0.51540 -0.00000 0.00003 -0.00001 0.00002 0.51541 D69 0.50887 -0.00000 0.00001 0.00001 0.00001 0.50888 D70 -2.42836 -0.00000 0.00002 0.00000 0.00002 -2.42834 D71 -0.27323 0.00000 -0.00001 -0.00001 -0.00002 -0.27325 D72 2.64858 -0.00000 -0.00002 -0.00000 -0.00003 2.64856 D73 2.73965 -0.00000 -0.00002 0.00000 -0.00002 2.73963 D74 -0.25354 -0.00000 0.00000 -0.00000 0.00000 -0.25354 D75 -0.12403 -0.00000 0.00018 -0.00003 0.00015 -0.12388 D76 3.00446 -0.00000 0.00019 -0.00005 0.00014 3.00460 D77 1.19478 0.00000 0.00016 -0.00003 0.00013 1.19491 D78 -1.95991 0.00000 0.00017 -0.00005 0.00012 -1.95979 D79 -2.73976 0.00000 0.00015 -0.00003 0.00012 -2.73964 D80 0.38873 0.00000 0.00016 -0.00005 0.00012 0.38885 D81 0.00984 -0.00000 -0.00001 -0.00002 -0.00003 0.00981 D82 -3.13942 -0.00000 0.00001 -0.00001 0.00000 -3.13941 D83 -3.12724 -0.00000 -0.00007 -0.00002 -0.00009 -3.12733 D84 0.00669 -0.00000 -0.00005 -0.00000 -0.00005 0.00664 D85 -3.02025 -0.00000 -0.00062 -0.00004 -0.00066 -3.02091 D86 0.12227 -0.00000 -0.00061 -0.00004 -0.00066 0.12162 D87 0.12933 -0.00000 -0.00064 -0.00005 -0.00070 0.12863 D88 -3.01133 -0.00000 -0.00063 -0.00005 -0.00069 -3.01202 D89 -3.13364 -0.00000 -0.00002 -0.00000 -0.00003 -3.13366 D90 0.01664 -0.00000 -0.00007 -0.00000 -0.00008 0.01657 D91 0.00703 -0.00000 -0.00004 0.00000 -0.00004 0.00699 D92 -3.12588 -0.00000 -0.00008 -0.00000 -0.00008 -3.12596 D93 3.13514 0.00000 0.00002 0.00000 0.00002 3.13515 D94 -0.00508 0.00000 0.00001 0.00000 0.00002 -0.00506 D95 -0.00555 0.00000 0.00003 -0.00000 0.00003 -0.00552 D96 3.13743 0.00000 0.00002 0.00000 0.00003 3.13745 D97 -0.00362 0.00000 0.00002 -0.00000 0.00002 -0.00360 D98 -3.14097 -0.00000 -0.00001 0.00000 -0.00001 -3.14098 D99 3.12941 0.00000 0.00007 0.00000 0.00007 3.12947 D100 -0.00795 0.00000 0.00004 0.00000 0.00004 -0.00791 D101 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14057 -0.00000 -0.00001 0.00000 -0.00001 -3.14058 D103 3.13604 0.00000 0.00003 -0.00000 0.00003 3.13607 D104 -0.00319 0.00000 0.00002 0.00000 0.00002 -0.00317 D105 0.00279 -0.00000 -0.00001 -0.00000 -0.00001 0.00278 D106 -3.14012 -0.00000 -0.00001 -0.00000 -0.00001 -3.14013 D107 -3.14117 -0.00000 0.00001 -0.00000 0.00000 -3.14116 D108 -0.00090 -0.00000 0.00001 -0.00000 0.00000 -0.00089 D109 0.00069 -0.00000 -0.00001 0.00000 -0.00001 0.00069 D110 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13957 0.00000 -0.00001 0.00000 -0.00001 -3.13958 D112 0.00062 -0.00000 -0.00000 -0.00000 -0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.002196 0.000006 NO RMS Displacement 0.000375 0.000004 NO Predicted change in Energy=-8.280060D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.617710 5.312712 7.284293 2 9 0 -1.113910 7.942471 3.832365 3 9 0 3.890821 9.618366 3.870506 4 8 0 3.106048 5.627727 4.901501 5 1 0 3.255298 5.388000 3.965226 6 7 0 5.272991 7.439747 0.955718 7 7 0 4.363249 6.039239 2.465129 8 7 0 4.956422 7.080516 3.087666 9 7 0 2.048697 7.544085 8.478212 10 7 0 -0.372754 9.400789 15.457770 11 6 0 4.576248 6.300961 1.188043 12 6 0 5.490225 7.904586 2.173947 13 6 0 4.935408 7.172569 4.539375 14 6 0 3.532433 6.929862 5.061237 15 6 0 2.417106 8.010155 4.921974 16 6 0 1.059384 7.519610 4.584615 17 6 0 0.115937 8.375317 4.148085 18 6 0 0.349612 9.806195 4.257477 19 6 0 1.638645 10.186167 4.202724 20 6 0 2.662506 9.349308 4.360399 21 6 0 3.065389 7.581973 6.293758 22 6 0 2.282402 6.923135 7.359824 23 6 0 0.984746 5.532177 8.862226 24 6 0 1.313270 6.768430 9.347537 25 6 0 0.950649 7.317980 10.667577 26 6 0 0.330091 6.523358 11.640724 27 6 0 -0.013884 7.054347 12.873548 28 6 0 0.266038 8.398056 13.149994 29 6 0 0.890523 9.201076 12.189627 30 6 0 1.228786 8.659556 10.958486 31 6 0 -0.087807 8.953559 14.428385 32 1 0 4.216110 5.648179 0.406204 33 1 0 6.011217 8.812822 2.440124 34 1 0 0.827393 6.468665 4.705060 35 1 0 -0.477145 10.443760 4.565313 36 1 0 3.693213 8.374030 6.689716 37 1 0 0.410680 4.748454 9.334334 38 1 0 0.118722 5.478350 11.441856 39 1 0 -0.493347 6.436113 13.623956 40 1 0 1.105539 10.240467 12.410966 41 1 0 1.712128 9.271781 10.206568 42 1 0 5.320267 8.149040 4.822615 43 1 0 5.577946 6.392306 4.956342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127688 0.000000 3 F 5.946396 5.278012 0.000000 4 O 2.827027 4.930429 4.195714 0.000000 5 H 3.701833 5.062899 4.278885 0.977934 0.000000 6 N 7.611584 7.022843 3.892655 4.852655 4.163879 7 N 5.593762 5.957423 3.874071 2.772329 1.975338 8 N 5.646575 6.176283 2.861648 2.970602 2.555102 9 N 2.567142 5.634243 5.378384 4.193243 5.145059 10 N 9.353076 11.739934 12.348688 11.737669 12.702118 11 C 6.847909 6.485745 4.320949 4.050247 3.207983 12 C 6.915911 6.809286 2.893691 4.278778 3.812714 13 C 4.690498 6.138962 2.742347 2.421618 2.517361 14 C 3.350122 4.911619 2.962150 1.379447 1.911905 15 C 3.673661 3.695930 2.421520 2.480125 2.914383 16 C 3.531344 2.338353 3.596076 2.805080 3.122410 17 C 4.633645 1.341476 3.983964 4.130090 4.337405 18 C 5.564268 2.407506 3.567238 5.047009 5.296118 19 C 5.766027 3.570419 2.346288 4.839518 5.068765 20 C 5.092628 4.064397 1.349498 3.786778 4.024863 21 C 2.868184 4.863636 3.271144 2.399815 3.204941 22 C 1.743841 5.001694 4.693253 2.898245 3.850514 23 C 1.714257 5.959310 7.075272 4.494039 5.399703 24 C 2.543378 6.138949 6.690573 4.927727 5.886113 25 C 3.989070 7.167462 7.754776 6.383599 7.345593 26 C 4.701289 8.066566 9.090333 7.343379 8.292113 27 C 6.077430 9.151055 10.142764 8.678868 9.634441 28 C 6.764082 9.430272 10.036787 9.153033 10.117118 29 C 6.301625 8.685946 8.853456 8.413926 9.368697 30 C 4.985210 7.535518 7.631854 7.028738 7.982199 31 C 8.197719 10.693495 11.302223 10.584110 11.548474 32 H 7.360186 6.738803 5.279166 4.630373 3.695605 33 H 7.417523 7.311859 2.681599 4.964193 4.653003 34 H 2.934838 2.588891 4.472324 2.436808 2.758607 35 H 6.173243 2.683120 4.499240 6.012194 6.312840 36 H 3.746051 5.608844 3.087938 3.329363 4.065832 37 H 2.444990 6.542001 8.104371 5.261952 6.109680 38 H 4.422638 8.092936 9.417738 7.191847 8.108407 39 H 6.775686 9.926201 11.156946 9.470499 10.413546 40 H 7.129366 9.154187 9.004680 9.037227 9.974889 41 H 4.921669 7.098170 6.709135 6.585277 7.511290 42 H 5.273855 6.513209 2.260253 3.356487 3.552823 43 H 4.718935 6.960407 3.799065 2.588024 2.717652 6 7 8 9 10 6 N 0.000000 7 N 2.251083 0.000000 8 N 2.185055 1.350432 0.000000 9 N 8.185040 6.616562 6.142292 0.000000 10 N 15.685332 14.231601 13.667599 7.617414 0.000000 11 C 1.355087 1.320915 2.088255 7.815398 15.418387 12 C 1.321873 2.198723 1.341238 7.191512 14.597024 13 C 3.609424 2.431934 1.454776 4.897506 12.343132 14 C 4.488297 2.867620 2.438324 3.775509 11.377340 15 C 4.920633 3.702441 3.267574 3.605521 10.987274 16 C 5.561453 4.195146 4.197686 4.017392 11.127234 17 C 6.136913 5.131205 5.121650 4.814199 11.366590 18 C 6.382895 5.788934 5.479096 5.081204 11.230882 19 C 5.594135 5.257350 4.679324 5.042672 11.460305 20 C 4.696052 4.176259 3.468331 4.537839 11.505090 21 C 5.778270 4.326994 3.755861 2.409759 9.955302 22 C 7.086825 5.391590 5.042469 1.300381 8.874984 23 C 9.194603 7.252189 7.177542 2.308080 7.765963 24 C 9.303369 7.563176 7.249547 1.377758 6.863450 25 C 10.630977 8.975588 8.576576 2.459705 5.388454 26 C 11.808530 10.034554 9.740029 3.741253 4.831505 27 C 13.043552 11.336883 10.975796 4.879862 3.508957 28 C 13.216970 11.684071 11.179717 5.072739 2.596027 29 C 12.186427 10.799209 10.191860 4.226297 3.509489 30 C 10.858125 9.424863 8.850901 2.840473 4.833003 31 C 14.578838 13.092924 12.552468 6.477331 1.157948 32 H 2.151437 2.100893 3.128880 8.570266 16.176817 33 H 2.152620 3.226328 2.129034 7.332788 14.510682 34 H 5.896092 4.207609 4.476517 4.109111 11.209749 35 H 7.424105 6.873136 6.558850 5.486235 10.942774 36 H 6.020575 4.873124 4.030340 2.567481 9.719315 37 H 10.054170 8.029627 8.069891 3.351358 7.730101 38 H 11.847896 9.945463 9.785845 4.095760 5.635126 39 H 13.955006 12.176349 11.879758 5.845363 3.488082 40 H 12.507374 11.277530 10.570644 4.860717 3.489043 41 H 10.080392 8.798162 8.124398 2.466865 5.651416 42 H 3.931694 3.305281 2.069824 4.942928 12.127815 43 H 4.146700 2.793973 2.086115 5.117203 12.439525 11 12 13 14 15 11 C 0.000000 12 C 2.092601 0.000000 13 C 3.481397 2.537503 0.000000 14 C 4.060382 3.622083 1.516439 0.000000 15 C 4.639556 4.123937 2.681376 1.558968 0.000000 16 C 5.038863 5.058842 3.891793 2.586686 1.482516 17 C 5.741008 5.744718 4.982671 3.820423 2.455123 18 C 6.290672 5.863712 5.295751 4.364593 2.818129 19 C 5.728232 4.914898 4.479259 3.863548 2.420403 20 C 4.797778 3.855358 3.152191 2.664895 1.472725 21 C 5.476497 4.791321 2.596622 1.470540 1.576516 22 C 6.613601 6.176302 3.880154 2.616510 2.672616 23 C 8.507820 8.405995 6.081584 4.784532 4.870074 24 C 8.800164 8.378437 6.033377 4.829401 4.727149 25 C 10.200043 9.648503 7.311246 6.184440 5.970055 26 C 11.284408 10.869897 8.488792 7.328703 7.190814 27 C 12.577278 12.062321 9.693705 8.580446 8.369636 28 C 12.886582 12.165906 9.871555 8.846068 8.513394 29 C 11.959519 11.097387 8.888324 7.934233 7.521139 30 C 10.593868 9.792751 7.560104 6.563244 6.186542 31 C 14.286229 13.505038 11.233750 10.244264 9.876055 32 H 1.080322 3.136823 4.463660 4.876419 5.404399 33 H 3.152188 1.080359 2.873090 4.069416 4.440888 34 H 5.143097 5.496400 4.171178 2.767093 2.224957 35 H 7.355646 6.911986 6.324326 5.354451 3.798202 36 H 5.945232 4.882807 2.758718 2.182526 2.210377 37 H 9.280317 9.329206 7.024324 5.723918 5.842376 38 H 11.211017 10.983342 8.585749 7.380556 7.362165 39 H 13.430227 13.002395 10.608646 9.474748 9.309825 40 H 12.390300 11.378857 9.275874 8.418340 7.923352 41 H 9.917800 8.981439 6.849328 5.939068 5.478652 42 H 4.144765 2.665349 1.087123 2.177082 2.908178 43 H 3.900234 3.168030 1.093402 2.117568 3.550989 16 17 18 19 20 16 C 0.000000 17 C 1.346434 0.000000 18 C 2.416457 1.453955 0.000000 19 C 2.755342 2.366602 1.344984 0.000000 20 C 2.442963 2.734731 2.359834 1.331723 0.000000 21 C 2.636117 3.732636 4.058207 3.631783 2.650220 22 C 3.090848 4.137351 4.655349 4.585748 3.876513 23 C 4.717353 5.573275 6.314613 6.618019 6.136108 24 C 4.828473 5.572251 6.005444 6.185135 5.775198 25 C 6.087274 6.657213 6.902307 7.105924 6.843774 26 C 7.163313 7.721091 8.080206 8.393589 8.150417 27 C 8.371068 8.825843 9.052152 9.366020 9.214316 28 C 8.646779 9.003189 9.003705 9.226865 9.159963 29 C 7.790510 8.120853 7.973565 8.082123 8.028618 30 C 6.477222 6.906575 6.855016 6.938216 6.787199 31 C 10.013594 10.298565 10.215952 10.443376 10.444385 32 H 5.561142 6.184689 6.860847 6.453699 5.634510 33 H 5.549044 6.153281 6.028544 4.910420 3.897325 34 H 1.082965 2.109908 3.401134 3.838006 3.432861 35 H 3.303324 2.191868 1.088476 2.162034 3.331250 36 H 3.478295 4.388256 4.375677 3.700030 2.727498 37 H 5.537143 6.335470 7.166515 7.576941 7.139931 38 H 7.216186 7.848026 8.390402 8.768052 8.461808 39 H 9.235509 9.691433 9.989943 10.361849 10.210760 40 H 8.285949 8.528382 8.199963 8.225715 8.248027 41 H 5.924739 6.329035 6.126477 6.073520 5.923421 42 H 4.313693 5.252736 5.270005 4.253057 2.952622 43 H 4.671873 5.866784 6.283194 5.520817 4.195092 21 22 23 24 25 21 C 0.000000 22 C 1.477712 0.000000 23 C 3.889443 2.424022 0.000000 24 C 3.613494 2.216788 1.368129 0.000000 25 C 4.865399 3.587575 2.539597 1.475129 0.000000 26 C 6.098571 4.722017 3.021765 2.507072 1.401261 27 C 7.283814 5.974219 4.405107 3.778338 2.422010 28 C 7.450526 6.306123 5.207184 4.267442 2.792427 29 C 6.489438 5.518454 4.953918 3.764832 2.422045 30 C 5.127766 4.132267 3.772846 2.485689 1.400647 31 C 8.831537 7.726905 6.621054 5.705508 4.230506 32 H 6.302937 7.329228 9.053147 9.467253 10.897121 33 H 5.004337 6.455884 8.790417 8.600151 9.774195 34 H 2.961764 3.061269 4.264246 4.677449 6.023964 35 H 4.871027 5.274391 6.687619 6.291527 7.003337 36 H 1.085495 2.131790 4.486839 3.912300 4.945733 37 H 4.931674 3.482997 1.080120 2.212498 2.944753 38 H 6.293726 4.840650 2.721651 2.734488 2.162372 39 H 8.228572 6.868866 5.067143 4.654252 3.406316 40 H 6.951894 6.156601 5.897130 4.634953 3.406512 41 H 4.471783 3.734341 4.039923 2.676525 2.147025 42 H 2.751418 4.143537 6.477898 6.199760 7.344917 43 H 3.084952 4.113285 6.090421 6.132823 7.408573 26 27 28 29 30 26 C 0.000000 27 C 1.385685 0.000000 28 C 2.407591 1.400119 0.000000 29 C 2.790261 2.427786 1.398974 0.000000 30 C 2.415874 2.790768 2.407898 1.386858 0.000000 31 C 3.721770 2.455603 1.438079 2.455694 3.722909 32 H 11.919796 13.240273 13.622375 12.748791 11.372913 33 H 11.052958 12.175813 12.160610 11.019304 9.770242 34 H 6.953685 8.232555 8.680702 7.967986 6.638257 35 H 8.129123 8.984960 8.856297 7.845059 6.853193 36 H 6.264827 7.329659 7.313091 6.228009 4.937339 37 H 2.911394 4.245402 5.282025 5.311195 4.313222 38 H 1.084559 2.133330 3.385872 3.874730 3.403816 39 H 2.149156 1.084072 2.156508 3.408433 3.874812 40 H 3.874467 3.408584 2.155319 1.084230 2.150388 41 H 3.394210 3.874134 3.393867 2.147687 1.083430 42 H 8.604145 9.719518 9.744357 8.660386 7.392547 43 H 8.499301 9.715400 9.968718 9.065403 7.751216 31 32 33 34 35 31 C 0.000000 32 H 15.035651 0.000000 33 H 13.451257 4.168238 0.000000 34 H 10.077467 5.535049 6.123483 0.000000 35 H 9.982609 7.894456 7.019632 4.186016 0.000000 36 H 8.632436 6.869223 4.860527 3.972682 5.117495 37 H 6.624255 9.746913 9.768072 4.956102 7.481197 38 H 4.586839 11.772979 11.263720 6.845974 8.502776 39 H 2.673780 14.053783 13.154323 9.016215 9.905580 40 H 2.673983 13.224185 11.203640 8.583988 8.006278 41 H 4.600519 10.744652 8.888783 6.237532 6.163620 42 H 11.052843 5.194050 2.567933 4.798270 6.240347 43 H 11.330506 4.807502 3.518235 4.757807 7.295980 36 37 38 39 40 36 H 0.000000 37 H 5.560020 0.000000 38 H 6.613984 2.249363 0.000000 39 H 8.328655 4.697480 2.460387 0.000000 40 H 6.550751 6.333301 4.958905 4.301266 0.000000 41 H 4.135081 4.786966 4.295929 4.958193 2.483078 42 H 2.486764 7.484894 8.831931 10.686245 8.928666 43 H 3.237906 6.969196 8.526449 10.582535 9.506955 41 42 43 41 H 0.000000 42 H 6.577702 0.000000 43 H 7.127467 1.780561 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): 0.3272134 0.0637437 0.0618384 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 2865.8961042915 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000610 -0.000425 0.000287 Rot= 1.000000 0.000009 -0.000002 -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 463. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2411 1997. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 463. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2189 182. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 5 cycles NFock= 5 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 -0.000000380 -0.000000210 -0.000001823 2 9 0.000000501 0.000002359 0.000000178 3 9 0.000000955 0.000001005 0.000000541 4 8 0.000000641 0.000000746 -0.000000321 5 1 -0.000000067 0.000002556 0.000000915 6 7 0.000001665 0.000004080 -0.000000841 7 7 -0.000000740 -0.000000348 0.000000385 8 7 -0.000000574 0.000001070 -0.000002197 9 7 -0.000000088 0.000001263 0.000000290 10 7 0.000000011 -0.000002927 0.000002867 11 6 0.000000547 0.000006239 0.000000957 12 6 -0.000001503 0.000002200 -0.000003840 13 6 0.000001145 0.000001545 -0.000000329 14 6 -0.000002195 -0.000005943 -0.000000128 15 6 0.000002524 0.000006625 0.000003508 16 6 0.000000476 0.000000630 0.000000198 17 6 -0.000001320 -0.000001619 0.000000825 18 6 -0.000000584 0.000006380 0.000000803 19 6 0.000000220 -0.000001685 0.000002386 20 6 -0.000002000 -0.000000006 0.000000030 21 6 -0.000000546 0.000000974 -0.000005563 22 6 -0.000000129 -0.000000907 0.000000500 23 6 -0.000000256 -0.000002641 -0.000000730 24 6 0.000000487 -0.000001357 -0.000000426 25 6 0.000000052 -0.000002462 -0.000000681 26 6 -0.000000701 -0.000003720 0.000000640 27 6 -0.000000410 -0.000005103 -0.000000009 28 6 0.000000190 -0.000001159 0.000001872 29 6 0.000001245 -0.000001415 -0.000000655 30 6 0.000000811 0.000000812 0.000001640 31 6 0.000001314 -0.000005569 -0.000002747 32 1 -0.000000527 0.000002886 0.000000347 33 1 0.000000032 0.000000976 0.000000685 34 1 -0.000000225 0.000001797 -0.000000276 35 1 -0.000000489 0.000000204 0.000000922 36 1 -0.000000032 -0.000001055 0.000000834 37 1 0.000000483 -0.000000535 -0.000001393 38 1 0.000000187 -0.000001174 -0.000000653 39 1 0.000000433 -0.000002967 -0.000000624 40 1 0.000000358 -0.000002656 0.000001179 41 1 -0.000000120 -0.000001850 0.000001375 42 1 -0.000000443 0.000001042 -0.000000136 43 1 -0.000000948 0.000001916 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006625 RMS 0.000001945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003158 RMS 0.000000873 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= -8.62D-10 DEPred=-8.28D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.41D-03 DXMaxT set to 3.00D-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 0 1 0 Eigenvalues --- 0.00046 0.00194 0.00275 0.00916 0.01062 Eigenvalues --- 0.01315 0.01471 0.01536 0.01682 0.01785 Eigenvalues --- 0.01793 0.01878 0.01882 0.02027 0.02077 Eigenvalues --- 0.02096 0.02144 0.02148 0.02178 0.02182 Eigenvalues --- 0.02205 0.02207 0.02214 0.02347 0.02390 Eigenvalues --- 0.02459 0.02482 0.02528 0.02546 0.02589 Eigenvalues --- 0.02956 0.03372 0.04090 0.04687 0.05749 Eigenvalues --- 0.05869 0.05931 0.06486 0.06707 0.07057 Eigenvalues --- 0.08470 0.09027 0.09359 0.10205 0.12390 Eigenvalues --- 0.12930 0.15041 0.15804 0.15821 0.15983 Eigenvalues --- 0.15995 0.16000 0.16005 0.16075 0.16120 Eigenvalues --- 0.16471 0.16969 0.17980 0.20461 0.21061 Eigenvalues --- 0.22005 0.22383 0.22792 0.22968 0.23697 Eigenvalues --- 0.23900 0.24224 0.24381 0.24624 0.24980 Eigenvalues --- 0.24992 0.25250 0.26072 0.26531 0.27776 Eigenvalues --- 0.29730 0.30400 0.30694 0.31107 0.32783 Eigenvalues --- 0.33365 0.34180 0.34449 0.34901 0.34971 Eigenvalues --- 0.35081 0.35210 0.35284 0.35316 0.35417 Eigenvalues --- 0.35439 0.35555 0.35566 0.35782 0.35904 Eigenvalues --- 0.35981 0.36101 0.38922 0.41040 0.42037 Eigenvalues --- 0.42519 0.43941 0.45768 0.45968 0.46665 Eigenvalues --- 0.46867 0.47763 0.48259 0.48894 0.50400 Eigenvalues --- 0.50671 0.51738 0.51904 0.53612 0.54238 Eigenvalues --- 0.55039 0.56824 0.57136 0.58559 0.62818 Eigenvalues --- 0.64325 0.79980 1.30810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.36811725D-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: 1.58851 -0.58851 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022351 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 3.29538 0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23948 -0.00000 -0.00000 -0.00000 -0.00000 3.23948 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60678 -0.00000 0.00000 -0.00000 0.00000 2.60678 R7 2.56074 0.00000 -0.00000 0.00000 -0.00000 2.56074 R8 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49617 0.00000 0.00000 -0.00000 0.00000 2.49617 R11 2.53457 0.00000 -0.00000 0.00000 0.00000 2.53457 R12 2.74913 0.00000 0.00000 -0.00000 0.00000 2.74913 R13 2.45736 0.00000 -0.00000 0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18820 0.00000 -0.00000 0.00000 0.00000 2.18820 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86565 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 0.00000 -0.00000 0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.94602 0.00000 -0.00001 0.00001 0.00000 2.94602 R22 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80155 0.00000 0.00000 0.00000 0.00000 2.80155 R24 2.78305 -0.00000 0.00000 -0.00000 0.00000 2.78305 R25 2.97918 -0.00000 0.00000 -0.00001 -0.00001 2.97917 R26 2.54439 0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74758 0.00000 0.00000 0.00000 0.00000 2.74758 R29 2.54165 -0.00000 -0.00000 -0.00000 -0.00000 2.54165 R30 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 -0.00000 -0.00000 2.51659 R32 2.79247 0.00000 0.00000 0.00000 0.00000 2.79247 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 0.00000 0.00000 0.00000 0.00000 2.78759 R37 2.64800 0.00000 0.00000 0.00000 0.00000 2.64800 R38 2.64684 0.00000 0.00000 0.00000 0.00000 2.64684 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61856 R40 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R41 2.64584 0.00000 0.00000 0.00000 0.00000 2.64584 R42 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 R43 2.64368 0.00000 -0.00000 0.00000 0.00000 2.64368 R44 2.71758 -0.00000 -0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 0.00000 2.04890 R47 2.04739 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 -0.00000 0.00000 -0.00000 0.00000 1.55344 A2 1.87034 -0.00000 -0.00000 0.00000 0.00000 1.87034 A3 1.79468 -0.00000 0.00000 -0.00000 0.00000 1.79468 A4 1.79475 -0.00000 0.00000 -0.00000 -0.00000 1.79475 A5 1.91189 0.00000 -0.00000 0.00000 0.00000 1.91189 A6 2.09724 -0.00000 0.00000 -0.00000 -0.00000 2.09724 A7 2.27403 -0.00000 -0.00000 0.00000 -0.00000 2.27403 A8 1.94955 -0.00000 0.00000 -0.00000 0.00000 1.94955 A9 1.99893 0.00000 -0.00000 0.00000 0.00000 1.99894 A10 2.15931 -0.00000 0.00000 0.00000 0.00000 2.15931 A11 2.12494 -0.00000 0.00000 -0.00001 -0.00000 2.12494 A12 1.92450 0.00000 -0.00000 0.00000 -0.00000 1.92450 A13 2.21672 -0.00000 -0.00000 0.00000 0.00000 2.21672 A14 2.14195 -0.00000 0.00000 -0.00000 -0.00000 2.14195 A15 1.92479 0.00000 0.00000 -0.00000 -0.00000 1.92479 A16 1.88779 -0.00000 -0.00000 0.00000 -0.00000 1.88779 A17 1.90382 0.00000 0.00000 0.00000 0.00000 1.90382 A18 1.96235 -0.00000 0.00000 0.00000 0.00000 1.96235 A19 1.87363 -0.00000 -0.00000 -0.00000 -0.00000 1.87363 A20 1.91090 0.00000 -0.00000 0.00000 0.00000 1.91090 A21 1.97926 0.00000 -0.00000 0.00000 0.00000 1.97926 A22 2.00715 0.00000 -0.00000 0.00001 0.00001 2.00715 A23 2.00147 -0.00000 0.00000 -0.00000 -0.00000 2.00147 A24 2.11794 -0.00000 0.00000 -0.00000 -0.00000 2.11793 A25 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A26 2.03336 -0.00000 0.00000 -0.00000 0.00000 2.03336 A27 2.14713 0.00000 -0.00000 -0.00000 -0.00000 2.14713 A28 1.94626 -0.00000 -0.00000 -0.00000 -0.00000 1.94626 A29 2.07686 -0.00000 -0.00000 -0.00000 -0.00001 2.07685 A30 2.10627 0.00000 -0.00000 0.00001 0.00001 2.10628 A31 2.10042 0.00000 -0.00000 0.00000 0.00000 2.10042 A32 2.08516 -0.00000 -0.00000 -0.00000 -0.00000 2.08516 A33 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A34 2.11021 0.00000 0.00000 0.00000 0.00000 2.11021 A35 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A36 2.08110 -0.00000 -0.00000 0.00000 -0.00000 2.08110 A37 2.01418 -0.00000 -0.00000 -0.00000 -0.00001 2.01417 A38 2.06650 -0.00000 0.00000 -0.00000 0.00000 2.06650 A39 2.18217 0.00000 0.00000 0.00001 0.00001 2.18218 A40 2.15855 0.00000 0.00001 0.00001 0.00001 2.15856 A41 2.06166 -0.00000 0.00000 -0.00000 0.00000 2.06166 A42 2.13119 0.00000 0.00000 0.00000 0.00000 2.13119 A43 2.08111 0.00000 -0.00001 0.00000 -0.00001 2.08110 A44 2.18369 -0.00000 0.00000 -0.00001 -0.00001 2.18368 A45 2.03265 -0.00000 0.00000 0.00000 0.00000 2.03266 A46 2.13052 0.00000 -0.00001 0.00000 -0.00001 2.13051 A47 1.93591 -0.00000 0.00000 0.00000 0.00001 1.93592 A48 1.94833 0.00000 0.00001 -0.00000 0.00001 1.94833 A49 1.99295 0.00000 -0.00000 0.00000 0.00000 1.99295 A50 2.19255 -0.00000 0.00000 -0.00001 -0.00001 2.19254 A51 2.09762 0.00000 0.00000 0.00000 0.00001 2.09763 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10097 0.00000 -0.00001 0.00000 -0.00001 2.10096 A54 2.25007 -0.00000 0.00001 -0.00000 0.00001 2.25007 A55 1.99662 0.00000 -0.00000 0.00000 -0.00000 1.99662 A56 2.07843 0.00000 -0.00000 0.00000 -0.00000 2.07843 A57 2.20811 -0.00000 0.00000 -0.00000 0.00000 2.20811 A58 2.11656 -0.00000 0.00000 -0.00000 0.00000 2.11656 A59 2.08734 0.00000 0.00000 -0.00000 0.00000 2.08734 A60 2.07929 0.00000 -0.00000 0.00000 -0.00000 2.07929 A61 2.10656 -0.00000 0.00000 -0.00000 0.00000 2.10656 A62 2.10060 0.00000 0.00000 0.00000 0.00000 2.10060 A63 2.07599 -0.00000 -0.00001 -0.00000 -0.00001 2.07599 A64 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A65 2.10262 0.00000 -0.00000 0.00000 -0.00000 2.10262 A66 2.09331 0.00000 -0.00000 0.00000 0.00000 2.09331 A67 2.09970 0.00000 -0.00000 0.00000 -0.00000 2.09970 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.09250 -0.00000 0.00000 -0.00000 0.00000 2.09250 A70 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A71 2.09284 0.00000 -0.00000 0.00000 0.00000 2.09284 A72 2.10270 0.00000 -0.00000 0.00000 -0.00000 2.10269 A73 2.10591 -0.00000 0.00000 0.00000 0.00000 2.10591 A74 2.07795 0.00000 -0.00000 0.00000 -0.00000 2.07795 A75 2.09932 -0.00000 -0.00000 -0.00000 -0.00000 2.09932 A76 3.14153 0.00000 -0.00001 0.00000 -0.00000 3.14153 A77 3.14159 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0.00000 0.00000 -3.13735 D19 -0.00118 0.00000 0.00000 0.00001 0.00001 -0.00117 D20 -0.83332 0.00000 0.00001 0.00001 0.00001 -0.83331 D21 -2.98579 0.00000 0.00000 0.00001 0.00001 -2.98578 D22 1.22028 0.00000 0.00001 0.00001 0.00001 1.22029 D23 2.30024 0.00000 0.00000 0.00001 0.00001 2.30025 D24 0.14776 0.00000 0.00000 0.00001 0.00001 0.14777 D25 -1.92935 0.00000 0.00000 0.00000 0.00001 -1.92934 D26 -0.00520 0.00000 -0.00001 0.00001 -0.00000 -0.00521 D27 -3.13512 0.00000 -0.00001 -0.00000 -0.00001 -3.13513 D28 -0.00303 -0.00000 0.00002 -0.00001 0.00001 -0.00302 D29 -3.13760 -0.00000 -0.00000 -0.00000 -0.00000 -3.13761 D30 1.20426 0.00000 -0.00001 0.00001 0.00000 1.20426 D31 -1.29868 -0.00000 -0.00000 -0.00001 -0.00001 -1.29869 D32 -2.60248 0.00000 -0.00001 0.00000 -0.00000 -2.60249 D33 -2.97049 0.00000 -0.00001 0.00001 -0.00000 -2.97049 D34 0.80976 -0.00000 -0.00000 -0.00001 -0.00001 0.80975 D35 -0.49405 0.00000 -0.00001 0.00000 -0.00000 -0.49405 D36 -0.86787 0.00000 -0.00001 0.00001 -0.00000 -0.86787 D37 2.91238 -0.00000 -0.00000 -0.00001 -0.00001 2.91237 D38 1.60857 0.00000 -0.00001 0.00000 -0.00000 1.60857 D39 -0.04123 -0.00000 0.00001 -0.00000 0.00001 -0.04122 D40 -2.56098 -0.00000 0.00000 0.00001 0.00001 -2.56097 D41 2.45231 0.00000 0.00000 0.00001 0.00002 2.45233 D42 -0.06744 0.00000 -0.00000 0.00002 0.00002 -0.06742 D43 0.07416 -0.00000 -0.00002 -0.00000 -0.00002 0.07414 D44 2.66750 -0.00000 0.00000 -0.00002 -0.00001 2.66749 D45 -2.39445 -0.00000 -0.00001 0.00000 -0.00001 -2.39446 D46 0.19889 -0.00000 0.00000 -0.00001 -0.00001 0.19888 D47 -2.87593 -0.00000 -0.00002 0.00002 0.00000 -2.87593 D48 0.28040 -0.00000 -0.00001 0.00002 0.00000 0.28041 D49 -0.28706 -0.00000 -0.00002 0.00001 -0.00000 -0.28706 D50 2.86927 -0.00000 -0.00001 0.00001 -0.00000 2.86927 D51 2.29122 0.00000 -0.00002 0.00002 0.00000 2.29122 D52 -0.83563 0.00000 -0.00002 0.00002 0.00000 -0.83563 D53 0.07328 -0.00000 0.00003 -0.00002 0.00001 0.07329 D54 3.07236 -0.00000 0.00002 -0.00002 -0.00000 3.07236 D55 -2.47350 0.00000 0.00002 -0.00001 0.00001 -2.47349 D56 0.52558 0.00000 0.00001 -0.00001 0.00000 0.52558 D57 1.24219 -0.00000 0.00003 -0.00002 0.00001 1.24220 D58 -2.04192 0.00000 0.00002 -0.00002 0.00000 -2.04191 D59 -0.20287 0.00000 0.00001 0.00001 0.00001 -0.20286 D60 -2.55639 0.00000 0.00001 0.00000 0.00001 -2.55638 D61 2.32288 0.00000 -0.00000 0.00002 0.00002 2.32290 D62 -0.03064 0.00000 -0.00000 0.00001 0.00001 -0.03063 D63 3.13488 -0.00000 0.00001 -0.00001 -0.00001 3.13487 D64 -0.20872 -0.00000 0.00000 -0.00000 0.00000 -0.20872 D65 -0.02156 -0.00000 -0.00000 -0.00001 -0.00001 -0.02157 D66 2.91803 0.00000 -0.00000 0.00000 -0.00000 2.91802 D67 -2.83055 -0.00000 0.00001 -0.00000 0.00001 -2.83054 D68 0.51541 -0.00000 0.00001 0.00000 0.00001 0.51543 D69 0.50888 -0.00000 0.00001 -0.00001 -0.00000 0.50888 D70 -2.42834 -0.00000 0.00001 -0.00001 0.00000 -2.42833 D71 -0.27325 0.00000 -0.00001 0.00001 0.00000 -0.27325 D72 2.64856 -0.00000 -0.00001 0.00001 -0.00001 2.64855 D73 2.73963 -0.00000 -0.00001 0.00000 -0.00001 2.73962 D74 -0.25354 -0.00000 0.00000 -0.00000 -0.00000 -0.25354 D75 -0.12388 -0.00000 0.00009 -0.00002 0.00007 -0.12382 D76 3.00460 -0.00000 0.00008 -0.00001 0.00007 3.00468 D77 1.19491 0.00000 0.00007 -0.00002 0.00006 1.19497 D78 -1.95979 0.00000 0.00007 -0.00000 0.00007 -1.95972 D79 -2.73964 0.00000 0.00007 -0.00001 0.00006 -2.73958 D80 0.38885 0.00000 0.00007 0.00000 0.00007 0.38892 D81 0.00981 -0.00000 -0.00002 0.00001 -0.00001 0.00980 D82 -3.13941 -0.00000 0.00000 -0.00000 0.00000 -3.13941 D83 -3.12733 0.00000 -0.00005 0.00000 -0.00005 -3.12737 D84 0.00664 -0.00000 -0.00003 -0.00000 -0.00003 0.00660 D85 -3.02091 -0.00000 -0.00039 -0.00001 -0.00040 -3.02132 D86 0.12162 -0.00000 -0.00039 -0.00001 -0.00040 0.12122 D87 0.12863 -0.00000 -0.00041 -0.00000 -0.00041 0.12822 D88 -3.01202 -0.00000 -0.00040 -0.00000 -0.00041 -3.01243 D89 -3.13366 -0.00000 -0.00002 -0.00000 -0.00002 -3.13368 D90 0.01657 -0.00000 -0.00004 -0.00000 -0.00005 0.01652 D91 0.00699 -0.00000 -0.00002 -0.00000 -0.00002 0.00697 D92 -3.12596 -0.00000 -0.00005 -0.00000 -0.00005 -3.12601 D93 3.13515 0.00000 0.00001 0.00000 0.00001 3.13517 D94 -0.00506 0.00000 0.00001 0.00000 0.00001 -0.00505 D95 -0.00552 0.00000 0.00002 0.00000 0.00002 -0.00550 D96 3.13745 0.00000 0.00002 0.00000 0.00002 3.13747 D97 -0.00360 0.00000 0.00001 0.00000 0.00001 -0.00359 D98 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D99 3.12947 0.00000 0.00004 0.00000 0.00004 3.12952 D100 -0.00791 0.00000 0.00002 0.00000 0.00003 -0.00788 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14058 0.00000 -0.00001 -0.00000 -0.00001 -3.14058 D103 3.13607 0.00000 0.00002 0.00000 0.00002 3.13609 D104 -0.00317 0.00000 0.00001 0.00000 0.00001 -0.00316 D105 0.00278 -0.00000 -0.00001 0.00000 -0.00001 0.00278 D106 -3.14013 -0.00000 -0.00001 -0.00000 -0.00001 -3.14014 D107 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 -0.00000 0.00000 -0.00000 0.00000 -0.00089 D109 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13958 -0.00000 -0.00000 0.00000 -0.00000 -3.13958 D112 0.00062 0.00000 -0.00000 0.00000 -0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001315 0.000006 NO RMS Displacement 0.000224 0.000004 NO Predicted change in Energy=-3.910434D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.617952 5.312652 7.284363 2 9 0 -1.113947 7.942315 3.832527 3 9 0 3.890728 9.618374 3.870427 4 8 0 3.106148 5.627732 4.901533 5 1 0 3.255377 5.387998 3.965257 6 7 0 5.272890 7.439785 0.955658 7 7 0 4.363243 6.039269 2.465119 8 7 0 4.956405 7.080573 3.087621 9 7 0 2.048737 7.544101 8.478212 10 7 0 -0.372891 9.400839 15.457697 11 6 0 4.576188 6.300981 1.188022 12 6 0 5.490151 7.904649 2.173872 13 6 0 4.935433 7.172648 4.539329 14 6 0 3.532483 6.929888 5.061236 15 6 0 2.417111 8.010138 4.921999 16 6 0 1.059390 7.519543 4.584704 17 6 0 0.115895 8.375208 4.148196 18 6 0 0.349526 9.806099 4.257551 19 6 0 1.638545 10.186102 4.202737 20 6 0 2.662445 9.349288 4.360385 21 6 0 3.065451 7.581995 6.293763 22 6 0 2.282510 6.923131 7.359849 23 6 0 0.984950 5.532115 8.862279 24 6 0 1.313357 6.768416 9.347551 25 6 0 0.950674 7.317983 10.667569 26 6 0 0.329732 6.523472 11.640564 27 6 0 -0.014279 7.054473 12.873372 28 6 0 0.265980 8.398086 13.149953 29 6 0 0.890833 9.200997 12.189733 30 6 0 1.229133 8.659464 10.958608 31 6 0 -0.087909 8.953602 14.428325 32 1 0 4.216042 5.648177 0.406207 33 1 0 6.011129 8.812901 2.440020 34 1 0 0.827440 6.468592 4.705180 35 1 0 -0.477238 10.443643 4.565412 36 1 0 3.693257 8.374076 6.689700 37 1 0 0.410974 4.748343 9.334414 38 1 0 0.118061 5.478547 11.441584 39 1 0 -0.494043 6.436326 13.623659 40 1 0 1.106104 10.240313 12.411173 41 1 0 1.712757 9.271606 10.206805 42 1 0 5.320259 8.149140 4.822541 43 1 0 5.578015 6.392419 4.956291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127726 0.000000 3 F 5.946403 5.278009 0.000000 4 O 2.826991 4.930444 4.195708 0.000000 5 H 3.701796 5.062919 4.278872 0.977933 0.000000 6 N 7.611555 7.022863 3.892621 4.852652 4.163878 7 N 5.593719 5.957432 3.874035 2.772320 1.975331 8 N 5.646543 6.176299 2.861622 2.970602 2.555104 9 N 2.567142 5.634140 5.378403 4.193235 5.145048 10 N 9.353081 11.739721 12.348708 11.737660 12.702102 11 C 6.847870 6.485756 4.320907 4.050240 3.207977 12 C 6.915886 6.809308 2.893667 4.278779 3.812717 13 C 4.690466 6.138971 2.742337 2.421619 2.517365 14 C 3.350100 4.911624 2.962148 1.379448 1.911906 15 C 3.673670 3.695934 2.421522 2.480131 2.914390 16 C 3.531362 2.338355 3.596075 2.805093 3.122428 17 C 4.633678 1.341476 3.983965 4.130103 4.337423 18 C 5.564312 2.407507 3.567242 5.047022 5.296133 19 C 5.766052 3.570414 2.346289 4.839515 5.068762 20 C 5.092646 4.064400 1.349498 3.786778 4.024862 21 C 2.868180 4.863629 3.271159 2.399813 3.204939 22 C 1.743841 5.001666 4.693268 2.898233 3.850501 23 C 1.714257 5.959265 7.075283 4.494011 5.399669 24 C 2.543379 6.138839 6.690590 4.927711 5.886092 25 C 3.989072 7.167304 7.754795 6.383587 7.345575 26 C 4.701286 8.066150 9.090332 7.343390 8.292107 27 C 6.077429 9.150651 10.142764 8.678875 9.634432 28 C 6.764088 9.430077 10.036807 9.153024 10.117102 29 C 6.301634 8.685984 8.853498 8.413900 9.368673 30 C 4.985220 7.535607 7.631901 7.028709 7.982175 31 C 8.197724 10.693287 11.302242 10.584100 11.548457 32 H 7.360141 6.738807 5.279120 4.630360 3.695593 33 H 7.417506 7.311888 2.681595 4.964197 4.653007 34 H 2.934841 2.588893 4.472322 2.436824 2.758632 35 H 6.173296 2.683125 4.499244 6.012206 6.312856 36 H 3.746042 5.608839 3.087972 3.329360 4.065832 37 H 2.444985 6.541987 8.104383 5.261912 6.109634 38 H 4.422633 8.092326 9.417728 7.191884 8.108416 39 H 6.775681 9.925651 11.156934 9.470517 10.413543 40 H 7.129378 9.154376 9.004737 9.037189 9.974860 41 H 4.921684 7.098500 6.709209 6.585231 7.511259 42 H 5.273832 6.513211 2.260250 3.356490 3.552827 43 H 4.718889 6.960415 3.799055 2.588024 2.717656 6 7 8 9 10 6 N 0.000000 7 N 2.251084 0.000000 8 N 2.185055 1.350432 0.000000 9 N 8.185039 6.616550 6.142301 0.000000 10 N 15.685335 14.231591 13.667619 7.617413 0.000000 11 C 1.355087 1.320915 2.088254 7.815384 15.418370 12 C 1.321872 2.198725 1.341239 7.191525 14.597050 13 C 3.609424 2.431933 1.454776 4.897529 12.343172 14 C 4.488294 2.867610 2.438322 3.775511 11.377344 15 C 4.920634 3.702433 3.267575 3.605487 10.987224 16 C 5.561467 4.195151 4.197699 4.017315 11.127115 17 C 6.136930 5.131210 5.121663 4.814110 11.366426 18 C 6.382903 5.788933 5.479102 5.081135 11.230735 19 C 5.594126 5.257330 4.679315 5.042629 11.460220 20 C 4.696040 4.176239 3.468320 4.537823 11.505054 21 C 5.778268 4.326983 3.755859 2.409763 9.955304 22 C 7.086817 5.391571 5.042463 1.300380 8.874984 23 C 9.194579 7.252152 7.177524 2.308081 7.765971 24 C 9.303360 7.563156 7.249549 1.377760 6.863452 25 C 10.630974 8.975573 8.576587 2.459706 5.388455 26 C 11.808542 10.034563 9.740088 3.741275 4.831503 27 C 13.043562 11.336889 10.975850 4.879877 3.508956 28 C 13.216971 11.684059 11.179734 5.072738 2.596027 29 C 12.186416 10.799179 10.191836 4.226279 3.509491 30 C 10.858113 9.424830 8.850870 2.840449 4.833003 31 C 14.578839 13.092913 12.552485 6.477329 1.157948 32 H 2.151438 2.100891 3.128878 8.570239 16.176778 33 H 2.152620 3.226328 2.129034 7.332814 14.510731 34 H 5.896114 4.207623 4.476536 4.109021 11.209616 35 H 7.424113 6.873135 6.558855 5.486155 10.942587 36 H 6.020580 4.873119 4.030343 2.567505 9.719341 37 H 10.054135 8.029578 8.069861 3.351359 7.730120 38 H 11.847926 9.945496 9.785947 4.095802 5.635119 39 H 13.955025 12.176366 11.879838 5.845385 3.488081 40 H 12.507354 11.277487 10.570591 4.860690 3.489047 41 H 10.080369 8.798112 8.124325 2.466818 5.651416 42 H 3.931694 3.305280 2.069824 4.942960 12.127871 43 H 4.146702 2.793979 2.086116 5.117236 12.439590 11 12 13 14 15 11 C 0.000000 12 C 2.092600 0.000000 13 C 3.481396 2.537503 0.000000 14 C 4.060373 3.622084 1.516439 0.000000 15 C 4.639549 4.123943 2.681375 1.558968 0.000000 16 C 5.038870 5.058859 3.891800 2.586690 1.482518 17 C 5.741016 5.744737 4.982678 3.820427 2.455126 18 C 6.290670 5.863724 5.295754 4.364598 2.818133 19 C 5.728212 4.914895 4.479249 3.863541 2.420397 20 C 4.797757 3.855352 3.152182 2.664892 1.472725 21 C 5.476487 4.791323 2.596620 1.470539 1.576511 22 C 6.613583 6.176301 3.880154 2.616505 2.672604 23 C 8.507782 8.405982 6.081575 4.784519 4.870060 24 C 8.800141 8.378443 6.033393 4.829399 4.727119 25 C 10.200022 9.648519 7.311275 6.184442 5.970015 26 C 11.284393 10.869951 8.488902 7.328735 7.190719 27 C 12.577262 12.062373 9.693806 8.580472 8.369544 28 C 12.886564 12.165927 9.871592 8.846072 8.513347 29 C 11.959497 11.097374 8.888288 7.934212 7.521145 30 C 10.593846 9.792733 7.560055 6.563220 6.186563 31 C 14.286210 13.505060 11.233788 10.244267 9.876005 32 H 1.080321 3.136823 4.463657 4.876406 5.404387 33 H 3.152188 1.080358 2.873090 4.069422 4.440902 34 H 5.143113 5.496422 4.171188 2.767097 2.224956 35 H 7.355645 6.911996 6.324325 5.354454 3.798204 36 H 5.945229 4.882816 2.758718 2.182526 2.210377 37 H 9.280269 9.329183 7.024302 5.723898 5.842371 38 H 11.211014 10.983433 8.585929 7.380617 7.362036 39 H 13.430214 13.002468 10.608791 9.474788 9.309704 40 H 12.390276 11.378820 9.275789 8.418302 7.923392 41 H 9.917776 8.981386 6.849200 5.939017 5.478739 42 H 4.144763 2.665350 1.087123 2.177084 2.908175 43 H 3.900239 3.168029 1.093401 2.117566 3.550986 16 17 18 19 20 16 C 0.000000 17 C 1.346434 0.000000 18 C 2.416459 1.453957 0.000000 19 C 2.755332 2.366595 1.344982 0.000000 20 C 2.442963 2.734734 2.359841 1.331722 0.000000 21 C 2.636107 3.732629 4.058207 3.631780 2.650224 22 C 3.090819 4.137325 4.655339 4.585741 3.876515 23 C 4.717315 5.573241 6.314604 6.618014 6.136110 24 C 4.828396 5.572162 6.005381 6.185098 5.775185 25 C 6.087174 6.657086 6.902205 7.105865 6.843751 26 C 7.163081 7.720766 8.079908 8.393397 8.150325 27 C 8.370846 8.825530 9.051860 9.365833 9.214226 28 C 8.646665 9.003037 9.003571 9.226787 9.159931 29 C 7.790518 8.120885 7.973624 8.082178 8.028654 30 C 6.477260 6.906650 6.855119 6.938302 6.787252 31 C 10.013475 10.298404 10.215808 10.443291 10.444349 32 H 5.561142 6.184690 6.860839 6.453673 5.634484 33 H 5.549068 6.153310 6.028566 4.910432 3.897332 34 H 1.082965 2.109908 3.401136 3.837997 3.432861 35 H 3.303325 2.191871 1.088475 2.162035 3.331255 36 H 3.478289 4.388253 4.375681 3.700036 2.727512 37 H 5.537123 6.335462 7.166534 7.576955 7.139942 38 H 7.215855 7.847557 8.389971 8.767773 8.461672 39 H 9.235217 9.691011 9.989543 10.361589 10.210632 40 H 8.286036 8.528536 8.200153 8.225865 8.248110 41 H 5.924916 6.329316 6.126803 6.073767 5.923561 42 H 4.313695 5.252738 5.270002 4.253045 2.952612 43 H 4.671879 5.866789 6.283195 5.520805 4.195083 21 22 23 24 25 21 C 0.000000 22 C 1.477713 0.000000 23 C 3.889442 2.424022 0.000000 24 C 3.613497 2.216789 1.368130 0.000000 25 C 4.865404 3.587576 2.539600 1.475130 0.000000 26 C 6.098599 4.722033 3.021750 2.507075 1.401262 27 C 7.283835 5.974230 4.405099 3.778340 2.422011 28 C 7.450528 6.306123 5.207193 4.267444 2.792429 29 C 6.489421 5.518443 4.953938 3.764834 2.422046 30 C 5.127746 4.132254 3.772868 2.485692 1.400649 31 C 8.831538 7.726904 6.621062 5.705510 4.230507 32 H 6.302922 7.329201 9.053098 9.467215 10.897083 33 H 5.004347 6.455892 8.790417 8.600172 9.774229 34 H 2.961748 3.061225 4.264184 4.677352 6.023846 35 H 4.871023 5.274380 6.687613 6.291453 7.003213 36 H 1.085495 2.131794 4.486844 3.912319 4.945759 37 H 4.931671 3.482995 1.080119 2.212501 2.944762 38 H 6.293779 4.840684 2.721614 2.734496 2.162375 39 H 8.228604 6.868882 5.067126 4.654254 3.406317 40 H 6.951863 6.156582 5.897157 4.634955 3.406513 41 H 4.471740 3.734315 4.039956 2.676527 2.147025 42 H 2.751420 4.143543 6.477901 6.199789 7.344960 43 H 3.084948 4.113283 6.090411 6.132850 7.408620 26 27 28 29 30 26 C 0.000000 27 C 1.385684 0.000000 28 C 2.407591 1.400120 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407898 1.386857 0.000000 31 C 3.721768 2.455604 1.438078 2.455694 3.722908 32 H 11.919746 13.240222 13.622336 12.748766 11.372891 33 H 11.053044 12.175895 12.160652 11.019299 9.770229 34 H 6.953436 8.232320 8.680574 7.967972 6.638271 35 H 8.128759 8.984598 8.856128 7.845129 6.853317 36 H 6.264910 7.329732 7.313116 6.227981 4.937300 37 H 2.911359 4.245386 5.282043 5.311237 4.313266 38 H 1.084558 2.133324 3.385869 3.874731 3.403818 39 H 2.149155 1.084072 2.156510 3.408435 3.874813 40 H 3.874468 3.408586 2.155320 1.084230 2.150387 41 H 3.394210 3.874133 3.393865 2.147685 1.083429 42 H 8.604278 9.719643 9.744408 8.660354 7.392500 43 H 8.499480 9.715566 9.968777 9.065345 7.751134 31 32 33 34 35 31 C 0.000000 32 H 15.035611 0.000000 33 H 13.451301 4.168238 0.000000 34 H 10.077334 5.535059 6.123509 0.000000 35 H 9.982427 7.894451 7.019652 4.186018 0.000000 36 H 8.632461 6.869215 4.860543 3.972668 5.117493 37 H 6.624274 9.746852 9.768062 4.956057 7.481225 38 H 4.586834 11.772925 11.263850 6.845622 8.502252 39 H 2.673781 14.053723 13.154435 9.015910 9.905085 40 H 2.673984 13.224169 11.203601 8.584047 8.006515 41 H 4.600516 10.744645 8.888721 6.237672 6.164014 42 H 11.052896 5.194047 2.567934 4.798275 6.240339 43 H 11.330568 4.807507 3.518229 4.757817 7.295977 36 37 38 39 40 36 H 0.000000 37 H 5.560021 0.000000 38 H 6.614115 2.249258 0.000000 39 H 8.328754 4.697443 2.460379 0.000000 40 H 6.550684 6.333355 4.958906 4.301268 0.000000 41 H 4.134969 4.787025 4.295932 4.958192 2.483075 42 H 2.486767 7.484884 8.832138 10.686418 8.928575 43 H 3.237898 6.969165 8.526739 10.582774 9.506816 41 42 43 41 H 0.000000 42 H 6.577560 0.000000 43 H 7.127260 1.780560 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): 0.3272173 0.0637439 0.0618388 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 2865.8994761603 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000360 -0.000249 0.000166 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2160. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2229 2144. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2160. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2483 1735. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000832 -0.000000752 -0.000001108 2 9 0.000000585 0.000002218 0.000000603 3 9 0.000000408 0.000001510 0.000000376 4 8 0.000000898 0.000001684 -0.000000461 5 1 -0.000000004 0.000002610 0.000000226 6 7 0.000001243 0.000004193 -0.000001163 7 7 -0.000000447 0.000000567 -0.000000251 8 7 -0.000000185 0.000001095 -0.000001704 9 7 0.000000112 0.000000288 0.000000450 10 7 0.000000117 -0.000002983 0.000002330 11 6 0.000000621 0.000005544 0.000001127 12 6 -0.000001378 0.000001015 -0.000003415 13 6 0.000000530 0.000001541 -0.000000768 14 6 -0.000002290 -0.000006458 0.000000052 15 6 0.000002092 0.000006137 0.000002829 16 6 0.000000093 0.000000662 -0.000000365 17 6 -0.000000919 -0.000001182 0.000000271 18 6 -0.000000143 0.000004679 0.000000890 19 6 0.000000268 0.000000146 0.000001914 20 6 -0.000002034 -0.000000343 0.000000662 21 6 -0.000000042 0.000001373 -0.000004024 22 6 -0.000000425 -0.000000734 0.000000535 23 6 0.000000319 -0.000001898 -0.000001110 24 6 0.000000029 -0.000001043 -0.000000273 25 6 0.000000121 -0.000002065 -0.000000597 26 6 -0.000000194 -0.000003071 0.000000149 27 6 -0.000000169 -0.000003547 0.000000335 28 6 0.000000202 -0.000001542 0.000001502 29 6 0.000000607 -0.000002029 0.000000260 30 6 0.000000496 -0.000000404 0.000001253 31 6 0.000001147 -0.000005599 -0.000001990 32 1 -0.000000434 0.000002930 -0.000000094 33 1 -0.000000080 0.000001325 0.000000649 34 1 -0.000000239 0.000001560 -0.000000451 35 1 -0.000000419 0.000000380 0.000001079 36 1 -0.000000017 -0.000000761 0.000001046 37 1 0.000000414 -0.000000618 -0.000001263 38 1 0.000000246 -0.000001481 -0.000000761 39 1 0.000000435 -0.000002862 -0.000000568 40 1 0.000000308 -0.000002764 0.000001260 41 1 0.000000064 -0.000001801 0.000001007 42 1 -0.000000591 0.000000974 0.000000052 43 1 -0.000000511 0.000001508 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006458 RMS 0.000001740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003430 RMS 0.000000715 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= -4.97D-10 DEPred=-3.91D-10 R= 1.27D+00 Trust test= 1.27D+00 RLast= 8.38D-04 DXMaxT set to 3.00D-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 0 1 0 Eigenvalues --- 0.00037 0.00195 0.00264 0.00899 0.01029 Eigenvalues --- 0.01323 0.01475 0.01536 0.01688 0.01785 Eigenvalues --- 0.01794 0.01878 0.01882 0.02030 0.02076 Eigenvalues --- 0.02096 0.02144 0.02148 0.02179 0.02182 Eigenvalues --- 0.02204 0.02207 0.02214 0.02324 0.02371 Eigenvalues --- 0.02455 0.02480 0.02524 0.02546 0.02587 Eigenvalues --- 0.02972 0.03428 0.04142 0.04638 0.05771 Eigenvalues --- 0.05878 0.06008 0.06488 0.06714 0.06897 Eigenvalues --- 0.08432 0.08718 0.09215 0.10354 0.12456 Eigenvalues --- 0.12976 0.15228 0.15800 0.15828 0.15980 Eigenvalues --- 0.15995 0.16000 0.16005 0.16045 0.16099 Eigenvalues --- 0.16431 0.16942 0.17996 0.20639 0.20963 Eigenvalues --- 0.22000 0.22369 0.22777 0.22897 0.23762 Eigenvalues --- 0.23925 0.24346 0.24398 0.24597 0.24988 Eigenvalues --- 0.25028 0.25228 0.26076 0.27357 0.27838 Eigenvalues --- 0.29698 0.30374 0.30971 0.31424 0.32775 Eigenvalues --- 0.33353 0.34188 0.34610 0.34916 0.34971 Eigenvalues --- 0.35088 0.35185 0.35290 0.35308 0.35413 Eigenvalues --- 0.35437 0.35484 0.35602 0.35721 0.35920 Eigenvalues --- 0.36031 0.36228 0.38757 0.40741 0.42077 Eigenvalues --- 0.42499 0.43531 0.45770 0.46066 0.46561 Eigenvalues --- 0.46666 0.47776 0.48404 0.49005 0.49879 Eigenvalues --- 0.50469 0.51698 0.51776 0.53034 0.53693 Eigenvalues --- 0.55225 0.55817 0.57302 0.58510 0.61932 Eigenvalues --- 0.64352 0.72290 1.29971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.78555978D-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: 1.83475 -0.83475 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018232 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 3.29538 0.00000 -0.00000 0.00000 0.00000 3.29538 R2 3.23948 -0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60678 -0.00000 0.00000 -0.00001 -0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R9 2.55195 -0.00000 -0.00000 -0.00000 -0.00000 2.55195 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53457 0.00000 0.00000 0.00000 0.00000 2.53457 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 -0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 0.00000 -0.00000 0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.94602 0.00000 0.00000 0.00001 0.00001 2.94603 R22 2.77892 -0.00000 -0.00000 0.00000 0.00000 2.77892 R23 2.80155 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 0.00000 -0.00000 0.00000 2.78305 R25 2.97917 -0.00000 -0.00001 -0.00001 -0.00001 2.97916 R26 2.54439 0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R28 2.74758 0.00000 0.00000 0.00000 0.00001 2.74759 R29 2.54165 -0.00000 -0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 -0.00000 -0.00000 2.51659 R32 2.79247 0.00000 0.00000 0.00001 0.00001 2.79248 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 0.00000 0.00000 -0.00000 0.00000 2.58539 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 0.00000 0.00000 0.00000 0.00000 2.78759 R37 2.64800 0.00000 0.00000 0.00000 0.00000 2.64801 R38 2.64684 0.00000 0.00000 0.00000 0.00000 2.64685 R39 2.61856 -0.00000 -0.00000 -0.00000 -0.00000 2.61856 R40 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R41 2.64584 0.00000 0.00000 -0.00000 0.00000 2.64585 R42 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 0.00000 0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 -0.00000 -0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 -0.00000 0.00000 0.00000 0.00000 1.55344 A2 1.87034 -0.00000 0.00000 -0.00001 -0.00001 1.87034 A3 1.79468 -0.00000 0.00000 -0.00000 -0.00000 1.79467 A4 1.79475 -0.00000 -0.00000 0.00000 -0.00000 1.79475 A5 1.91189 -0.00000 0.00000 -0.00000 -0.00000 1.91189 A6 2.09724 0.00000 -0.00000 0.00000 0.00000 2.09725 A7 2.27403 -0.00000 -0.00000 -0.00000 -0.00000 2.27402 A8 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99894 0.00000 0.00000 0.00000 0.00000 1.99894 A10 2.15931 -0.00000 0.00000 0.00000 0.00000 2.15931 A11 2.12494 -0.00000 -0.00000 -0.00000 -0.00001 2.12493 A12 1.92450 0.00000 -0.00000 0.00000 0.00000 1.92450 A13 2.21672 -0.00000 0.00000 -0.00000 0.00000 2.21672 A14 2.14195 -0.00000 -0.00000 -0.00000 -0.00000 2.14195 A15 1.92479 0.00000 -0.00000 0.00001 0.00001 1.92480 A16 1.88779 -0.00000 -0.00000 -0.00000 -0.00000 1.88779 A17 1.90382 -0.00000 0.00000 0.00000 0.00000 1.90382 A18 1.96235 -0.00000 0.00000 -0.00001 -0.00000 1.96235 A19 1.87363 -0.00000 -0.00000 -0.00000 -0.00000 1.87363 A20 1.91090 0.00000 0.00000 -0.00000 -0.00000 1.91090 A21 1.97926 0.00000 0.00000 0.00000 0.00000 1.97927 A22 2.00715 0.00000 0.00000 0.00000 0.00001 2.00716 A23 2.00147 -0.00000 -0.00000 0.00001 0.00000 2.00147 A24 2.11793 -0.00000 -0.00000 -0.00001 -0.00001 2.11793 A25 2.10749 -0.00000 -0.00000 -0.00001 -0.00001 2.10748 A26 2.03336 -0.00000 0.00000 -0.00001 -0.00001 2.03336 A27 2.14713 0.00000 -0.00000 0.00000 -0.00000 2.14713 A28 1.94626 -0.00000 -0.00000 -0.00000 -0.00000 1.94626 A29 2.07685 -0.00000 -0.00001 0.00000 -0.00000 2.07684 A30 2.10628 0.00000 0.00001 0.00001 0.00002 2.10629 A31 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A32 2.08516 0.00000 -0.00000 0.00000 -0.00000 2.08516 A33 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A34 2.11021 0.00000 0.00000 0.00000 0.00000 2.11021 A35 2.07441 -0.00000 -0.00000 -0.00000 -0.00000 2.07441 A36 2.08110 0.00000 -0.00000 0.00000 0.00000 2.08110 A37 2.01417 -0.00000 -0.00001 -0.00000 -0.00001 2.01415 A38 2.06650 -0.00000 0.00000 -0.00000 0.00000 2.06650 A39 2.18218 0.00000 0.00000 0.00000 0.00001 2.18218 A40 2.15856 0.00000 0.00001 0.00000 0.00002 2.15858 A41 2.06166 -0.00000 0.00000 0.00000 0.00000 2.06166 A42 2.13119 -0.00000 0.00000 -0.00000 0.00000 2.13119 A43 2.08110 0.00000 -0.00001 -0.00000 -0.00001 2.08109 A44 2.18368 -0.00000 -0.00001 0.00001 0.00000 2.18368 A45 2.03266 0.00000 0.00000 -0.00000 -0.00000 2.03266 A46 2.13051 0.00000 -0.00001 0.00000 -0.00001 2.13050 A47 1.93592 -0.00000 0.00000 0.00000 0.00001 1.93593 A48 1.94833 -0.00000 0.00000 -0.00001 -0.00000 1.94833 A49 1.99295 0.00000 0.00000 -0.00000 -0.00000 1.99295 A50 2.19254 0.00000 -0.00001 0.00001 0.00000 2.19254 A51 2.09763 -0.00000 0.00000 -0.00000 0.00000 2.09763 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10096 0.00000 -0.00000 0.00000 -0.00000 2.10096 A54 2.25007 -0.00000 0.00000 -0.00000 0.00000 2.25007 A55 1.99662 0.00000 -0.00000 -0.00000 -0.00000 1.99662 A56 2.07843 0.00000 -0.00000 0.00000 -0.00000 2.07843 A57 2.20811 -0.00000 0.00000 -0.00000 0.00000 2.20811 A58 2.11656 -0.00000 0.00000 0.00000 0.00000 2.11656 A59 2.08734 0.00000 0.00000 0.00000 0.00000 2.08734 A60 2.07929 -0.00000 -0.00000 -0.00000 -0.00000 2.07928 A61 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A62 2.10060 0.00000 0.00000 -0.00000 0.00000 2.10061 A63 2.07599 -0.00000 -0.00000 0.00000 -0.00000 2.07598 A64 2.08724 -0.00000 -0.00000 -0.00000 -0.00000 2.08724 A65 2.10262 0.00000 -0.00000 0.00000 0.00000 2.10262 A66 2.09331 0.00000 0.00000 -0.00000 0.00000 2.09331 A67 2.09970 0.00000 -0.00000 0.00000 0.00000 2.09970 A68 2.09099 -0.00000 -0.00000 -0.00000 -0.00000 2.09098 A69 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A70 2.08765 -0.00000 -0.00000 -0.00000 -0.00000 2.08765 A71 2.09284 0.00000 0.00000 -0.00000 0.00000 2.09284 A72 2.10269 0.00000 -0.00000 0.00000 -0.00000 2.10269 A73 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A74 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A75 2.09932 0.00000 -0.00000 0.00000 -0.00000 2.09932 A76 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 A77 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00908 -0.00000 -0.00000 0.00000 -0.00000 0.00908 D2 3.13826 -0.00000 0.00000 -0.00001 -0.00001 3.13825 D3 -0.01022 0.00000 0.00001 0.00000 0.00001 -0.01022 D4 3.12738 0.00000 0.00003 0.00000 0.00003 3.12741 D5 -0.89478 0.00000 -0.00000 -0.00001 -0.00001 -0.89479 D6 1.65035 0.00000 0.00000 -0.00001 -0.00001 1.65034 D7 2.87010 -0.00000 -0.00000 -0.00001 -0.00001 2.87009 D8 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00694 D9 3.13440 0.00000 -0.00000 0.00000 -0.00000 3.13439 D10 0.00581 0.00000 0.00000 0.00000 0.00000 0.00581 D11 -3.13009 -0.00000 -0.00000 -0.00001 -0.00001 -3.13010 D12 -0.00113 -0.00000 -0.00000 0.00000 0.00000 -0.00113 D13 3.13395 -0.00000 -0.00000 0.00001 0.00000 3.13395 D14 0.00510 0.00000 0.00000 -0.00000 0.00000 0.00510 D15 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D16 -0.00314 -0.00000 -0.00000 -0.00000 -0.00000 -0.00314 D17 3.13305 0.00000 0.00001 0.00000 0.00001 3.13306 D18 -3.13735 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-0.00000 -0.00001 -0.00001 3.07235 D55 -2.47349 0.00000 0.00001 0.00002 0.00003 -2.47346 D56 0.52558 0.00000 0.00000 0.00001 0.00001 0.52560 D57 1.24220 0.00000 0.00001 0.00000 0.00001 1.24221 D58 -2.04191 0.00000 0.00000 -0.00000 -0.00000 -2.04191 D59 -0.20286 -0.00000 0.00001 -0.00002 -0.00001 -0.20287 D60 -2.55638 0.00000 0.00001 -0.00002 -0.00001 -2.55639 D61 2.32290 -0.00000 0.00001 -0.00001 0.00000 2.32290 D62 -0.03063 0.00000 0.00001 -0.00000 0.00001 -0.03062 D63 3.13487 -0.00000 -0.00000 0.00000 0.00000 3.13487 D64 -0.20872 -0.00000 0.00000 0.00000 0.00000 -0.20872 D65 -0.02157 0.00000 -0.00001 0.00000 -0.00000 -0.02157 D66 2.91802 0.00000 -0.00000 -0.00000 -0.00000 2.91802 D67 -2.83054 -0.00000 0.00000 -0.00000 0.00000 -2.83054 D68 0.51543 -0.00000 0.00001 -0.00001 0.00000 0.51543 D69 0.50888 -0.00000 -0.00000 0.00000 -0.00000 0.50888 D70 -2.42833 -0.00000 0.00000 -0.00000 0.00000 -2.42833 D71 -0.27325 0.00000 0.00000 0.00000 0.00000 -0.27325 D72 2.64855 -0.00000 -0.00001 0.00001 0.00000 2.64855 D73 2.73962 -0.00000 -0.00001 -0.00002 -0.00003 2.73959 D74 -0.25354 -0.00000 -0.00000 -0.00001 -0.00001 -0.25355 D75 -0.12382 -0.00000 0.00005 0.00001 0.00006 -0.12376 D76 3.00468 -0.00000 0.00006 -0.00000 0.00006 3.00473 D77 1.19497 0.00000 0.00005 0.00002 0.00006 1.19504 D78 -1.95972 0.00000 0.00006 0.00000 0.00006 -1.95966 D79 -2.73958 0.00000 0.00005 0.00001 0.00007 -2.73951 D80 0.38892 -0.00000 0.00006 0.00000 0.00006 0.38898 D81 0.00980 -0.00000 -0.00001 -0.00001 -0.00001 0.00978 D82 -3.13941 -0.00000 0.00000 -0.00000 0.00000 -3.13941 D83 -3.12737 -0.00000 -0.00004 -0.00000 -0.00004 -3.12741 D84 0.00660 -0.00000 -0.00003 0.00000 -0.00003 0.00657 D85 -3.02132 -0.00000 -0.00033 0.00001 -0.00033 -3.02164 D86 0.12122 -0.00000 -0.00033 0.00000 -0.00033 0.12090 D87 0.12822 -0.00000 -0.00034 0.00000 -0.00034 0.12787 D88 -3.01243 -0.00000 -0.00034 0.00000 -0.00034 -3.01277 D89 -3.13368 -0.00000 -0.00001 -0.00000 -0.00001 -3.13369 D90 0.01652 -0.00000 -0.00004 -0.00000 -0.00004 0.01648 D91 0.00697 0.00000 -0.00002 0.00000 -0.00002 0.00695 D92 -3.12601 -0.00000 -0.00004 0.00000 -0.00004 -3.12606 D93 3.13517 0.00000 0.00001 0.00000 0.00001 3.13518 D94 -0.00505 0.00000 0.00001 -0.00000 0.00001 -0.00504 D95 -0.00550 -0.00000 0.00001 -0.00000 0.00001 -0.00549 D96 3.13747 -0.00000 0.00001 -0.00000 0.00001 3.13748 D97 -0.00359 -0.00000 0.00001 -0.00000 0.00001 -0.00358 D98 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D99 3.12952 0.00000 0.00003 -0.00000 0.00003 3.12955 D100 -0.00788 0.00000 0.00002 0.00000 0.00002 -0.00786 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14058 0.00000 -0.00001 0.00000 -0.00000 -3.14059 D103 3.13609 0.00000 0.00002 0.00000 0.00002 3.13610 D104 -0.00316 0.00000 0.00001 0.00000 0.00001 -0.00315 D105 0.00278 -0.00000 -0.00001 -0.00000 -0.00001 0.00277 D106 -3.14014 0.00000 -0.00000 0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 0.00000 -0.00000 0.00000 -3.14116 D108 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 0.00000 -0.00000 0.00000 -0.00000 0.00068 D110 3.14088 0.00000 -0.00000 0.00000 -0.00000 3.14088 D111 -3.13958 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00062 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001064 0.000006 NO RMS Displacement 0.000182 0.000004 NO Predicted change in Energy=-3.116685D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618122 5.312585 7.284431 2 9 0 -1.113984 7.942176 3.832634 3 9 0 3.890633 9.618377 3.870360 4 8 0 3.106215 5.627727 4.901535 5 1 0 3.255423 5.388009 3.965253 6 7 0 5.272868 7.439837 0.955612 7 7 0 4.363246 6.039314 2.465085 8 7 0 4.956400 7.080627 3.087580 9 7 0 2.048756 7.544100 8.478211 10 7 0 -0.372967 9.400901 15.457645 11 6 0 4.576181 6.301027 1.187986 12 6 0 5.490128 7.904707 2.173824 13 6 0 4.935439 7.172710 4.539290 14 6 0 3.532508 6.929895 5.061229 15 6 0 2.417101 8.010119 4.922025 16 6 0 1.059386 7.519480 4.584764 17 6 0 0.115853 8.375110 4.148271 18 6 0 0.349439 9.806013 4.257606 19 6 0 1.638447 10.186041 4.202757 20 6 0 2.662381 9.349266 4.360380 21 6 0 3.065484 7.581992 6.293765 22 6 0 2.282575 6.923111 7.359868 23 6 0 0.985100 5.532056 8.862338 24 6 0 1.313415 6.768397 9.347570 25 6 0 0.950690 7.317984 10.667569 26 6 0 0.329435 6.523572 11.640447 27 6 0 -0.014596 7.054589 12.873241 28 6 0 0.265947 8.398122 13.149926 29 6 0 0.891101 9.200937 12.189823 30 6 0 1.229422 8.659389 10.958711 31 6 0 -0.087965 8.953652 14.428283 32 1 0 4.216038 5.648212 0.406179 33 1 0 6.011103 8.812961 2.439968 34 1 0 0.827470 6.468524 4.705257 35 1 0 -0.477335 10.443534 4.565482 36 1 0 3.693285 8.374081 6.689694 37 1 0 0.411201 4.748247 9.334503 38 1 0 0.117510 5.478716 11.441379 39 1 0 -0.494606 6.436519 13.623434 40 1 0 1.106588 10.240191 12.411342 41 1 0 1.713277 9.271456 10.206998 42 1 0 5.320226 8.149221 4.822489 43 1 0 5.578061 6.392515 4.956253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127773 0.000000 3 F 5.946430 5.277998 0.000000 4 O 2.826999 4.930446 4.195703 0.000000 5 H 3.701808 5.062912 4.278845 0.977932 0.000000 6 N 7.611591 7.022925 3.892604 4.852673 4.163895 7 N 5.593740 5.957443 3.873997 2.772331 1.975341 8 N 5.646559 6.176320 2.861604 2.970612 2.555110 9 N 2.567141 5.634073 5.378423 4.193247 5.145052 10 N 9.353085 11.739585 12.348715 11.737675 12.702110 11 C 6.847902 6.485793 4.320870 4.050257 3.207992 12 C 6.915911 6.809357 2.893663 4.278795 3.812727 13 C 4.690464 6.138971 2.742330 2.421623 2.517366 14 C 3.350104 4.911623 2.962154 1.379446 1.911898 15 C 3.673693 3.695937 2.421526 2.480139 2.914388 16 C 3.531398 2.338356 3.596068 2.805099 3.122426 17 C 4.633721 1.341476 3.983957 4.130107 4.337416 18 C 5.564361 2.407508 3.567242 5.047031 5.296128 19 C 5.766082 3.570406 2.346289 4.839510 5.068741 20 C 5.092675 4.064400 1.349498 3.786779 4.024846 21 C 2.868184 4.863625 3.271182 2.399816 3.204935 22 C 1.743841 5.001648 4.693291 2.898242 3.850505 23 C 1.714256 5.959258 7.075308 4.494022 5.399681 24 C 2.543379 6.138774 6.690611 4.927726 5.886102 25 C 3.989075 7.167205 7.754813 6.383604 7.345586 26 C 4.701285 8.065844 9.090336 7.343431 8.292136 27 C 6.077429 9.150357 10.142765 8.678910 9.634457 28 C 6.764092 9.429954 10.036818 9.153041 10.117112 29 C 6.301643 8.686049 8.853525 8.413899 9.368670 30 C 4.985230 7.535710 7.631935 7.028706 7.982171 31 C 8.197726 10.693155 11.302249 10.584114 11.548465 32 H 7.360174 6.738843 5.279077 4.630373 3.695605 33 H 7.417528 7.311953 2.681625 4.964212 4.653016 34 H 2.934870 2.588893 4.472315 2.436830 2.758636 35 H 6.173350 2.683128 4.499247 6.012217 6.312851 36 H 3.746034 5.608847 3.088019 3.329358 4.065824 37 H 2.444981 6.542013 8.104411 5.261919 6.109643 38 H 4.422630 8.091861 9.417727 7.191948 8.108464 39 H 6.775678 9.925241 11.156927 9.470564 10.413576 40 H 7.129389 9.154564 9.004773 9.037175 9.974847 41 H 4.921698 7.098796 6.709263 6.585209 7.511242 42 H 5.273826 6.513197 2.260245 3.356491 3.552824 43 H 4.718874 6.960419 3.799047 2.588034 2.717675 6 7 8 9 10 6 N 0.000000 7 N 2.251085 0.000000 8 N 2.185056 1.350431 0.000000 9 N 8.185064 6.616565 6.142321 0.000000 10 N 15.685349 14.231605 13.667638 7.617411 0.000000 11 C 1.355086 1.320915 2.088253 7.815401 15.418380 12 C 1.321872 2.198724 1.341239 7.191549 14.597067 13 C 3.609427 2.431937 1.454779 4.897547 12.343196 14 C 4.488316 2.867616 2.438334 3.775518 11.377349 15 C 4.920676 3.702446 3.267595 3.605456 10.987177 16 C 5.561521 4.195166 4.197722 4.017262 11.127036 17 C 6.136988 5.131219 5.121684 4.814050 11.366316 18 C 6.382954 5.788937 5.479121 5.081086 11.230622 19 C 5.594158 5.257317 4.679319 5.042591 11.460137 20 C 4.696063 4.176227 3.468323 4.537807 11.505012 21 C 5.778290 4.326989 3.755869 2.409767 9.955304 22 C 7.086844 5.391585 5.042479 1.300380 8.874983 23 C 9.194612 7.252173 7.177542 2.308081 7.765976 24 C 9.303389 7.563176 7.249572 1.377761 6.863452 25 C 10.631001 8.975593 8.576612 2.459708 5.388454 26 C 11.808589 10.034610 9.740156 3.741294 4.831500 27 C 13.043602 11.336930 10.975911 4.879890 3.508954 28 C 13.216991 11.684077 11.179756 5.072739 2.596025 29 C 12.186420 10.799174 10.191819 4.226267 3.509490 30 C 10.858119 9.424825 8.850850 2.840432 4.833001 31 C 14.578855 13.092927 12.552504 6.477327 1.157949 32 H 2.151439 2.100887 3.128876 8.570252 16.176782 33 H 2.152620 3.226326 2.129033 7.332843 14.510752 34 H 5.896172 4.207648 4.476562 4.108964 11.209538 35 H 7.424163 6.873140 6.558873 5.486101 10.942449 36 H 6.020597 4.873121 4.030348 2.567516 9.719348 37 H 10.054167 8.029596 8.069874 3.351360 7.730135 38 H 11.847996 9.945572 9.786058 4.095837 5.635112 39 H 13.955075 12.176422 11.879923 5.845404 3.488078 40 H 12.507342 11.277465 10.570545 4.860669 3.489048 41 H 10.080359 8.798084 8.124265 2.466781 5.651413 42 H 3.931692 3.305280 2.069824 4.942974 12.127889 43 H 4.146703 2.794001 2.086120 5.117258 12.439629 11 12 13 14 15 11 C 0.000000 12 C 2.092598 0.000000 13 C 3.481399 2.537504 0.000000 14 C 4.060386 3.622104 1.516442 0.000000 15 C 4.639576 4.123980 2.681374 1.558972 0.000000 16 C 5.038906 5.058903 3.891800 2.586689 1.482519 17 C 5.741049 5.744785 4.982678 3.820428 2.455129 18 C 6.290694 5.863769 5.295755 4.364606 2.818140 19 C 5.728216 4.914926 4.479238 3.863538 2.420389 20 C 4.797758 3.855377 3.152174 2.664895 1.472726 21 C 5.476501 4.791342 2.596619 1.470540 1.576504 22 C 6.613604 6.176324 3.880161 2.616510 2.672595 23 C 8.507811 8.406007 6.081584 4.784524 4.870061 24 C 8.800164 8.378470 6.033414 4.829408 4.727098 25 C 10.200043 9.648546 7.311302 6.184452 5.969983 26 C 11.284428 10.870015 8.488998 7.328772 7.190645 27 C 12.577292 12.062429 9.693891 8.580503 8.369470 28 C 12.886579 12.165950 9.871618 8.846080 8.513306 29 C 11.959502 11.097364 8.888252 7.934199 7.521144 30 C 10.593854 9.792721 7.560009 6.563204 6.186576 31 C 14.286222 13.505079 11.233811 10.244272 9.875958 32 H 1.080321 3.136821 4.463658 4.876414 5.404410 33 H 3.152185 1.080358 2.873087 4.069444 4.440947 34 H 5.143159 5.496467 4.171191 2.767094 2.224957 35 H 7.355669 6.912039 6.324326 5.354462 3.798209 36 H 5.945237 4.882831 2.758709 2.182526 2.210377 37 H 9.280297 9.329204 7.024302 5.723899 5.842381 38 H 11.211066 10.983534 8.586087 7.380681 7.361936 39 H 13.430250 13.002545 10.608914 9.474832 9.309608 40 H 12.390271 11.378782 9.275707 8.418272 7.923417 41 H 9.917774 8.981340 6.849085 5.938977 5.478803 42 H 4.144760 2.665348 1.087123 2.177083 2.908159 43 H 3.900252 3.168022 1.093400 2.117565 3.550983 16 17 18 19 20 16 C 0.000000 17 C 1.346434 0.000000 18 C 2.416462 1.453960 0.000000 19 C 2.755321 2.366587 1.344980 0.000000 20 C 2.442961 2.734735 2.359847 1.331720 0.000000 21 C 2.636100 3.732627 4.058215 3.631779 2.650232 22 C 3.090801 4.137311 4.655337 4.585735 3.876521 23 C 4.717310 5.573238 6.314613 6.618017 6.136122 24 C 4.828352 5.572109 6.005339 6.185066 5.775176 25 C 6.087112 6.657005 6.902131 7.105812 6.843729 26 C 7.162913 7.720526 8.079676 8.393238 8.150249 27 C 8.370688 8.825298 9.051631 9.365674 9.214149 28 C 8.646592 9.002936 9.003471 9.226714 9.159896 29 C 7.790541 8.120933 7.973680 8.082214 8.028674 30 C 6.477307 6.906732 6.855212 6.938364 6.787288 31 C 10.013397 10.298295 10.215699 10.443211 10.444308 32 H 5.561175 6.184719 6.860859 6.453671 5.634480 33 H 5.549121 6.153372 6.028631 4.910488 3.897377 34 H 1.082964 2.109907 3.401138 3.837985 3.432858 35 H 3.303328 2.191874 1.088475 2.162038 3.331262 36 H 3.478289 4.388263 4.375704 3.700056 2.727536 37 H 5.537138 6.335485 7.166568 7.576976 7.139964 38 H 7.215609 7.847199 8.389630 8.767543 8.461564 39 H 9.235002 9.690692 9.989227 10.361371 10.210526 40 H 8.286122 8.528682 8.200317 8.225976 8.248165 41 H 5.925074 6.329563 6.127077 6.073959 5.923664 42 H 4.313682 5.252723 5.269988 4.253022 2.952591 43 H 4.671881 5.866791 6.283196 5.520792 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477717 0.000000 23 C 3.889447 2.424023 0.000000 24 C 3.613503 2.216791 1.368130 0.000000 25 C 4.865410 3.587579 2.539603 1.475132 0.000000 26 C 6.098625 4.722049 3.021737 2.507078 1.401264 27 C 7.283855 5.974241 4.405093 3.778343 2.422012 28 C 7.450531 6.306125 5.207200 4.267447 2.792430 29 C 6.489408 5.518437 4.953956 3.764837 2.422048 30 C 5.127731 4.132246 3.772888 2.485695 1.400650 31 C 8.831538 7.726903 6.621067 5.705510 4.230506 32 H 6.302932 7.329219 9.053125 9.467234 10.897099 33 H 5.004369 6.455918 8.790442 8.600202 9.774260 34 H 2.961735 3.061199 4.264169 4.677300 6.023780 35 H 4.871032 5.274379 6.687623 6.291406 7.003126 36 H 1.085495 2.131795 4.486842 3.912327 4.945772 37 H 4.931674 3.482995 1.080119 2.212503 2.944769 38 H 6.293826 4.840714 2.721583 2.734502 2.162378 39 H 8.228633 6.868898 5.067112 4.654256 3.406318 40 H 6.951837 6.156569 5.897180 4.634957 3.406514 41 H 4.471704 3.734296 4.039984 2.676530 2.147026 42 H 2.751412 4.143545 6.477905 6.199804 7.344982 43 H 3.084937 4.113287 6.090417 6.132875 7.408656 26 27 28 29 30 26 C 0.000000 27 C 1.385682 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455602 1.438076 2.455692 3.722906 32 H 11.919762 13.240234 13.622346 12.748777 11.372906 33 H 11.053120 12.175964 12.160678 11.019283 9.770212 34 H 6.953268 8.232163 8.680500 7.967989 6.638309 35 H 8.128475 8.984316 8.856007 7.845204 6.853435 36 H 6.264968 7.329781 7.313127 6.227948 4.937259 37 H 2.911331 4.245372 5.282058 5.311271 4.313301 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149153 1.084071 2.156511 3.408436 3.874813 40 H 3.874468 3.408587 2.155320 1.084230 2.150386 41 H 3.394211 3.874132 3.393863 2.147683 1.083428 42 H 8.604376 9.719730 9.744429 8.660304 7.392440 43 H 8.499630 9.715701 9.968816 9.065283 7.751057 31 32 33 34 35 31 C 0.000000 32 H 15.035617 0.000000 33 H 13.451324 4.168236 0.000000 34 H 10.077257 5.535104 6.123558 0.000000 35 H 9.982294 7.894471 7.019716 4.186019 0.000000 36 H 8.632468 6.869221 4.860562 3.972660 5.117517 37 H 6.624288 9.746881 9.768081 4.956062 7.481267 38 H 4.586828 11.772948 11.263970 6.845371 8.501836 39 H 2.673780 14.053734 13.154529 9.015697 9.904694 40 H 2.673984 13.224178 11.203550 8.584120 8.006727 41 H 4.600513 10.744662 8.888660 6.237807 6.164353 42 H 11.052914 5.194043 2.567930 4.798265 6.240324 43 H 11.330606 4.807522 3.518205 4.757824 7.295977 36 37 38 39 40 36 H 0.000000 37 H 5.560014 0.000000 38 H 6.614213 2.249171 0.000000 39 H 8.328826 4.697412 2.460373 0.000000 40 H 6.550620 6.333400 4.958906 4.301269 0.000000 41 H 4.134869 4.787074 4.295934 4.958191 2.483073 42 H 2.486756 7.484880 8.832302 10.686546 8.928471 43 H 3.237870 6.969156 8.526987 10.582970 9.506684 41 42 43 41 H 0.000000 42 H 6.577418 0.000000 43 H 7.127074 1.780558 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): 0.3272182 0.0637438 0.0618389 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 2865.8982892764 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000287 -0.000208 0.000138 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3050. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2411 1997. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3050. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 1794 1302. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000445 -0.000000602 -0.000001583 2 9 0.000000480 0.000001915 0.000000590 3 9 0.000000223 0.000001756 0.000000433 4 8 0.000000700 0.000001680 -0.000001011 5 1 -0.000000135 0.000001324 -0.000000581 6 7 0.000000575 0.000004281 -0.000000495 7 7 -0.000000599 0.000000721 -0.000000119 8 7 -0.000000946 0.000001758 -0.000000485 9 7 0.000000022 -0.000000370 0.000000115 10 7 0.000000407 -0.000003436 0.000001275 11 6 0.000000100 0.000003932 0.000001232 12 6 -0.000000106 0.000000869 -0.000002314 13 6 0.000000050 0.000001413 -0.000000677 14 6 -0.000001753 -0.000003501 -0.000000249 15 6 0.000001780 0.000004105 0.000001215 16 6 -0.000000439 0.000001050 -0.000000027 17 6 -0.000000829 -0.000000262 0.000000450 18 6 0.000000253 0.000002570 0.000000724 19 6 0.000000252 0.000001856 0.000001436 20 6 -0.000001785 -0.000000238 0.000001153 21 6 -0.000000199 0.000000768 -0.000002331 22 6 0.000000081 -0.000000545 0.000000831 23 6 0.000000606 -0.000001055 -0.000001669 24 6 0.000000188 -0.000000788 -0.000000121 25 6 0.000000216 -0.000001683 -0.000000323 26 6 0.000000347 -0.000002262 -0.000000758 27 6 0.000000089 -0.000002674 0.000000322 28 6 0.000000327 -0.000002413 0.000000649 29 6 0.000000403 -0.000002333 0.000000568 30 6 0.000000235 -0.000001973 0.000000557 31 6 0.000000402 -0.000004412 0.000000583 32 1 -0.000000446 0.000003020 -0.000000687 33 1 -0.000000307 0.000001880 0.000000549 34 1 -0.000000201 0.000001195 -0.000000481 35 1 -0.000000264 0.000000713 0.000001345 36 1 -0.000000133 -0.000000089 0.000000938 37 1 0.000000170 -0.000000869 -0.000001192 38 1 0.000000246 -0.000001906 -0.000000842 39 1 0.000000361 -0.000002900 -0.000000377 40 1 0.000000271 -0.000002639 0.000001377 41 1 0.000000203 -0.000001672 0.000000679 42 1 -0.000000387 0.000000957 0.000000099 43 1 -0.000000012 0.000000861 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004412 RMS 0.000001393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001810 RMS 0.000000401 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= -4.67D-10 DEPred=-3.12D-10 R= 1.50D+00 Trust test= 1.50D+00 RLast= 7.07D-04 DXMaxT set to 3.00D-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 0 1 0 Eigenvalues --- 0.00037 0.00194 0.00259 0.00852 0.00983 Eigenvalues --- 0.01309 0.01476 0.01543 0.01698 0.01786 Eigenvalues --- 0.01794 0.01872 0.01883 0.02017 0.02076 Eigenvalues --- 0.02096 0.02144 0.02148 0.02178 0.02182 Eigenvalues --- 0.02203 0.02206 0.02212 0.02221 0.02364 Eigenvalues --- 0.02452 0.02486 0.02525 0.02552 0.02597 Eigenvalues --- 0.02960 0.03461 0.04191 0.04617 0.05783 Eigenvalues --- 0.05885 0.05991 0.06493 0.06714 0.06840 Eigenvalues --- 0.08249 0.08552 0.09194 0.10516 0.12524 Eigenvalues --- 0.12923 0.15295 0.15805 0.15835 0.15968 Eigenvalues --- 0.15993 0.16000 0.16005 0.16014 0.16093 Eigenvalues --- 0.16563 0.17150 0.18144 0.20411 0.21004 Eigenvalues --- 0.22001 0.22453 0.22747 0.22871 0.23790 Eigenvalues --- 0.23947 0.24357 0.24424 0.24625 0.24990 Eigenvalues --- 0.25106 0.25398 0.26090 0.27414 0.28022 Eigenvalues --- 0.29730 0.30471 0.30859 0.31547 0.32768 Eigenvalues --- 0.33303 0.34116 0.34302 0.34724 0.34982 Eigenvalues --- 0.35032 0.35211 0.35247 0.35305 0.35400 Eigenvalues --- 0.35431 0.35447 0.35587 0.35687 0.35930 Eigenvalues --- 0.36029 0.36285 0.37647 0.40377 0.42137 Eigenvalues --- 0.42489 0.43527 0.45774 0.46090 0.46491 Eigenvalues --- 0.46952 0.47710 0.48252 0.48952 0.49899 Eigenvalues --- 0.50802 0.51187 0.51830 0.52373 0.53859 Eigenvalues --- 0.55144 0.56274 0.57557 0.58533 0.61634 Eigenvalues --- 0.64552 0.68729 1.29754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.13790503D-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: 0.97940 0.02060 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53457 0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 -0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 -0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 0.00000 0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94603 0.00000 -0.00000 0.00001 0.00001 2.94604 R22 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 0.00000 -0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 -0.00000 -0.00000 2.78305 R25 2.97916 -0.00000 0.00000 -0.00001 -0.00001 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 -0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 0.00000 0.00000 0.00000 2.51659 R32 2.79248 -0.00000 -0.00000 0.00000 0.00000 2.79248 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58539 0.00000 -0.00000 0.00000 0.00000 2.58539 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 -0.00000 -0.00000 -0.00000 -0.00000 2.78759 R37 2.64801 0.00000 -0.00000 0.00000 0.00000 2.64801 R38 2.64685 -0.00000 -0.00000 0.00000 0.00000 2.64685 R39 2.61856 0.00000 0.00000 0.00000 0.00000 2.61856 R40 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R41 2.64585 -0.00000 -0.00000 0.00000 0.00000 2.64585 R42 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 0.00000 0.00000 0.00000 0.00000 2.64368 R44 2.71757 -0.00000 0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 -0.00000 -0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 0.00000 0.00000 -0.00000 0.00000 1.87034 A3 1.79467 -0.00000 0.00000 -0.00000 -0.00000 1.79467 A4 1.79475 -0.00000 0.00000 -0.00000 -0.00000 1.79475 A5 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A6 2.09725 -0.00000 -0.00000 -0.00000 -0.00000 2.09725 A7 2.27402 0.00000 0.00000 -0.00000 -0.00000 2.27402 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99894 0.00000 -0.00000 0.00000 0.00000 1.99894 A10 2.15931 -0.00000 -0.00000 0.00000 0.00000 2.15931 A11 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A12 1.92450 0.00000 -0.00000 0.00000 0.00000 1.92450 A13 2.21672 -0.00000 -0.00000 0.00000 0.00000 2.21672 A14 2.14195 -0.00000 0.00000 -0.00000 -0.00000 2.14195 A15 1.92480 0.00000 -0.00000 0.00000 0.00000 1.92480 A16 1.88779 0.00000 0.00000 -0.00000 -0.00000 1.88779 A17 1.90382 -0.00000 -0.00000 0.00000 0.00000 1.90383 A18 1.96235 -0.00000 0.00000 -0.00000 -0.00000 1.96235 A19 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A20 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A21 1.97927 -0.00000 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3.14153 A77 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D1 0.00908 -0.00000 0.00000 -0.00000 -0.00000 0.00908 D2 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D3 -0.01022 0.00000 -0.00000 0.00000 0.00000 -0.01021 D4 3.12741 0.00000 -0.00000 -0.00000 -0.00000 3.12741 D5 -0.89479 0.00000 0.00000 -0.00001 -0.00001 -0.89480 D6 1.65034 0.00000 0.00000 -0.00000 -0.00000 1.65034 D7 2.87009 0.00000 0.00000 -0.00001 -0.00001 2.87008 D8 -0.00694 -0.00000 0.00000 -0.00000 -0.00000 -0.00694 D9 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D10 0.00581 -0.00000 -0.00000 -0.00000 -0.00000 0.00581 D11 -3.13010 0.00000 0.00000 -0.00000 -0.00000 -3.13010 D12 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D13 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D14 0.00510 0.00000 -0.00000 0.00000 0.00000 0.00510 D15 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D16 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D17 3.13306 0.00000 -0.00000 0.00000 0.00000 3.13306 D18 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D91 0.00695 0.00000 0.00000 0.00000 0.00000 0.00695 D92 -3.12606 0.00000 0.00000 0.00000 0.00000 -3.12605 D93 3.13518 0.00000 -0.00000 -0.00000 -0.00000 3.13518 D94 -0.00504 0.00000 -0.00000 0.00000 -0.00000 -0.00504 D95 -0.00549 -0.00000 -0.00000 -0.00000 -0.00000 -0.00549 D96 3.13748 0.00000 -0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 -0.00000 -0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12955 -0.00000 -0.00000 -0.00000 -0.00000 3.12955 D100 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D103 3.13610 -0.00000 -0.00000 -0.00000 -0.00000 3.13610 D104 -0.00315 0.00000 -0.00000 0.00000 -0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.920387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618117 5.312592 7.284426 2 9 0 -1.113983 7.942182 3.832622 3 9 0 3.890632 9.618370 3.870340 4 8 0 3.106206 5.627727 4.901543 5 1 0 3.255410 5.388007 3.965261 6 7 0 5.272890 7.439826 0.955621 7 7 0 4.363221 6.039326 2.465091 8 7 0 4.956399 7.080624 3.087587 9 7 0 2.048753 7.544104 8.478212 10 7 0 -0.372962 9.400892 15.457651 11 6 0 4.576170 6.301036 1.187994 12 6 0 5.490156 7.904688 2.173834 13 6 0 4.935433 7.172710 4.539297 14 6 0 3.532501 6.929893 5.061231 15 6 0 2.417098 8.010129 4.922028 16 6 0 1.059382 7.519490 4.584768 17 6 0 0.115853 8.375117 4.148259 18 6 0 0.349441 9.806022 4.257574 19 6 0 1.638451 10.186045 4.202734 20 6 0 2.662381 9.349268 4.360368 21 6 0 3.065478 7.581998 6.293764 22 6 0 2.282570 6.923117 7.359868 23 6 0 0.985102 5.532058 8.862336 24 6 0 1.313416 6.768398 9.347570 25 6 0 0.950692 7.317982 10.667571 26 6 0 0.329457 6.523562 11.640456 27 6 0 -0.014573 7.054576 12.873251 28 6 0 0.265951 8.398115 13.149931 29 6 0 0.891084 9.200938 12.189820 30 6 0 1.229405 8.659392 10.958708 31 6 0 -0.087961 8.953641 14.428289 32 1 0 4.216011 5.648230 0.406186 33 1 0 6.011155 8.812927 2.439982 34 1 0 0.827461 6.468536 4.705272 35 1 0 -0.477337 10.443546 4.565433 36 1 0 3.693286 8.374080 6.689696 37 1 0 0.411203 4.748248 9.334501 38 1 0 0.117549 5.478703 11.441392 39 1 0 -0.494568 6.436501 13.623450 40 1 0 1.106556 10.240196 12.411336 41 1 0 1.713244 9.271465 10.206989 42 1 0 5.320214 8.149225 4.822493 43 1 0 5.578056 6.392520 4.956264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127774 0.000000 3 F 5.946431 5.277992 0.000000 4 O 2.826986 4.930446 4.195705 0.000000 5 H 3.701793 5.062905 4.278843 0.977932 0.000000 6 N 7.611587 7.022938 3.892592 4.852682 4.163907 7 N 5.593722 5.957413 3.873967 2.772327 1.975341 8 N 5.646549 6.176318 2.861593 2.970616 2.555118 9 N 2.567143 5.634081 5.378437 4.193241 5.145047 10 N 9.353085 11.739601 12.348738 11.737666 12.702101 11 C 6.847889 6.485774 4.320839 4.050257 3.207997 12 C 6.915909 6.809379 2.893668 4.278804 3.812740 13 C 4.690454 6.138967 2.742328 2.421625 2.517372 14 C 3.350093 4.911621 2.962160 1.379444 1.911896 15 C 3.673691 3.695938 2.421526 2.480147 2.914395 16 C 3.531394 2.338355 3.596065 2.805103 3.122427 17 C 4.633725 1.341475 3.983952 4.130109 4.337411 18 C 5.564377 2.407507 3.567240 5.047039 5.296127 19 C 5.766089 3.570405 2.346287 4.839515 5.068740 20 C 5.092677 4.064398 1.349498 3.786782 4.024846 21 C 2.868182 4.863625 3.271189 2.399815 3.204933 22 C 1.743841 5.001652 4.693300 2.898237 3.850499 23 C 1.714256 5.959268 7.075315 4.494009 5.399666 24 C 2.543380 6.138785 6.690623 4.927717 5.886092 25 C 3.989075 7.167219 7.754830 6.383595 7.345577 26 C 4.701286 8.065870 9.090353 7.343419 8.292123 27 C 6.077430 9.150383 10.142785 8.678899 9.634445 28 C 6.764093 9.429970 10.036840 9.153033 10.117103 29 C 6.301643 8.686053 8.853547 8.413893 9.368664 30 C 4.985230 7.535712 7.631955 7.028700 7.982165 31 C 8.197726 10.693172 11.302272 10.584106 11.548456 32 H 7.360156 6.738807 5.279038 4.630369 3.695603 33 H 7.417531 7.311993 2.681656 4.964223 4.653030 34 H 2.934856 2.588891 4.472313 2.436834 2.758640 35 H 6.173375 2.683123 4.499247 6.012227 6.312851 36 H 3.746030 5.608854 3.088038 3.329356 4.065823 37 H 2.444981 6.542024 8.104417 5.261904 6.109627 38 H 4.422631 8.091896 9.417741 7.191933 8.108448 39 H 6.775680 9.925274 11.156946 9.470552 10.413563 40 H 7.129389 9.154561 9.004797 9.037171 9.974843 41 H 4.921697 7.098785 6.709283 6.585205 7.511238 42 H 5.273814 6.513187 2.260241 3.356491 3.552828 43 H 4.718866 6.960418 3.799045 2.588039 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251088 0.000000 8 N 2.185056 1.350431 0.000000 9 N 8.185066 6.616551 6.142317 0.000000 10 N 15.685353 14.231591 13.667634 7.617410 0.000000 11 C 1.355086 1.320915 2.088250 7.815391 15.418370 12 C 1.321871 2.198725 1.341240 7.191555 14.597074 13 C 3.609426 2.431937 1.454778 4.897541 12.343189 14 C 4.488321 2.867604 2.438335 3.775516 11.377347 15 C 4.920689 3.702432 3.267599 3.605455 10.987175 16 C 5.561538 4.195148 4.197725 4.017259 11.127034 17 C 6.136997 5.131190 5.121681 4.814061 11.366332 18 C 6.382956 5.788905 5.479117 5.081114 11.230660 19 C 5.594158 5.257286 4.679313 5.042610 11.460166 20 C 4.696065 4.176201 3.468319 4.537818 11.505028 21 C 5.778291 4.326974 3.755865 2.409768 9.955304 22 C 7.086846 5.391571 5.042475 1.300380 8.874982 23 C 9.194610 7.252155 7.177533 2.308081 7.765977 24 C 9.303390 7.563159 7.249566 1.377761 6.863452 25 C 10.631003 8.975578 8.576607 2.459708 5.388454 26 C 11.808589 10.034593 9.740148 3.741293 4.831501 27 C 13.043603 11.336913 10.975903 4.879889 3.508955 28 C 13.216995 11.684062 11.179752 5.072738 2.596025 29 C 12.186426 10.799161 10.191819 4.226267 3.509489 30 C 10.858124 9.424812 8.850849 2.840433 4.833000 31 C 14.578859 13.092912 12.552501 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570236 16.176766 33 H 2.152619 3.226326 2.129032 7.332855 14.510767 34 H 5.896196 4.207640 4.476570 4.108951 11.209522 35 H 7.424163 6.873107 6.558869 5.486141 10.942507 36 H 6.020598 4.873108 4.030344 2.567515 9.719349 37 H 10.054164 8.029577 8.069864 3.351360 7.730135 38 H 11.847993 9.945552 9.786045 4.095835 5.635114 39 H 13.955075 12.176405 11.879913 5.845403 3.488079 40 H 12.507351 11.277454 10.570548 4.860670 3.489046 41 H 10.080366 8.798072 8.124267 2.466781 5.651413 42 H 3.931690 3.305276 2.069823 4.942965 12.127881 43 H 4.146700 2.794014 2.086121 5.117250 12.439616 11 12 13 14 15 11 C 0.000000 12 C 2.092595 0.000000 13 C 3.481396 2.537503 0.000000 14 C 4.060379 3.622113 1.516442 0.000000 15 C 4.639570 4.123999 2.681374 1.558977 0.000000 16 C 5.038899 5.058927 3.891799 2.586689 1.482520 17 C 5.741029 5.744805 4.982675 3.820428 2.455130 18 C 6.290667 5.863786 5.295755 4.364613 2.818144 19 C 5.728189 4.914942 4.479236 3.863543 2.420389 20 C 4.797736 3.855393 3.152171 2.664900 1.472725 21 C 5.476490 4.791348 2.596614 1.470539 1.576500 22 C 6.613594 6.176329 3.880155 2.616506 2.672594 23 C 8.507798 8.406007 6.081573 4.784515 4.870059 24 C 8.800153 8.378473 6.033405 4.829402 4.727096 25 C 10.200032 9.648551 7.311294 6.184448 5.969981 26 C 11.284417 10.870016 8.488985 7.328765 7.190647 27 C 12.577280 12.062432 9.693880 8.580497 8.369471 28 C 12.886569 12.165956 9.871611 8.846077 8.513304 29 C 11.959493 11.097374 8.888250 7.934199 7.521140 30 C 10.593844 9.792731 7.560007 6.563204 6.186571 31 C 14.286212 13.505086 11.233805 10.244270 9.875957 32 H 1.080321 3.136818 4.463655 4.876402 5.404395 33 H 3.152183 1.080358 2.873084 4.069459 4.440978 34 H 5.143163 5.496493 4.171192 2.767091 2.224958 35 H 7.355639 6.912056 6.324329 5.354472 3.798215 36 H 5.945228 4.882836 2.758702 2.182527 2.210377 37 H 9.280284 9.329203 7.024290 5.723889 5.842379 38 H 11.211053 10.983531 8.586069 7.380671 7.361939 39 H 13.430239 13.002546 10.608900 9.474825 9.309611 40 H 12.390263 11.378796 9.275709 8.418275 7.923412 41 H 9.917765 8.981354 6.849088 5.938979 5.478794 42 H 4.144755 2.665347 1.087123 2.177081 2.908150 43 H 3.900257 3.168012 1.093400 2.117566 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346434 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755320 2.366586 1.344980 0.000000 20 C 2.442960 2.734733 2.359848 1.331720 0.000000 21 C 2.636096 3.732629 4.058228 3.631787 2.650236 22 C 3.090798 4.137318 4.655358 4.585748 3.876527 23 C 4.717308 5.573249 6.314639 6.618033 6.136129 24 C 4.828350 5.572122 6.005370 6.185087 5.775187 25 C 6.087111 6.657020 6.902167 7.105837 6.843742 26 C 7.162918 7.720550 8.079721 8.393268 8.150265 27 C 8.370692 8.825323 9.051677 9.365706 9.214167 28 C 8.646591 9.002953 9.003510 9.226743 9.159912 29 C 7.790534 8.120941 7.973709 8.082237 8.028687 30 C 6.477299 6.906738 6.855238 6.938384 6.787300 31 C 10.013396 10.298313 10.215739 10.443242 10.444325 32 H 5.561157 6.184684 6.860815 6.453631 5.634448 33 H 5.549157 6.153412 6.028672 4.910529 3.897414 34 H 1.082964 2.109905 3.401139 3.837983 3.432857 35 H 3.303329 2.191873 1.088474 2.162040 3.331265 36 H 3.478290 4.388272 4.375726 3.700074 2.727550 37 H 5.537136 6.335496 7.166594 7.576992 7.139971 38 H 7.215619 7.847229 8.389679 8.767576 8.461581 39 H 9.235010 9.690722 9.989277 10.361407 10.210545 40 H 8.286111 8.528684 8.200340 8.225995 8.248177 41 H 5.925059 6.329558 6.127091 6.073971 5.923672 42 H 4.313673 5.252713 5.269981 4.253013 2.952582 43 H 4.671883 5.866790 6.283198 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477717 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613503 2.216790 1.368131 0.000000 25 C 4.865410 3.587578 2.539603 1.475132 0.000000 26 C 6.098624 4.722047 3.021738 2.507079 1.401264 27 C 7.283855 5.974240 4.405094 3.778343 2.422012 28 C 7.450532 6.306124 5.207200 4.267447 2.792430 29 C 6.489410 5.518436 4.953955 3.764837 2.422048 30 C 5.127733 4.132246 3.772887 2.485695 1.400650 31 C 8.831539 7.726902 6.621067 5.705510 4.230506 32 H 6.302916 7.329204 9.053107 9.467217 10.897083 33 H 5.004381 6.455928 8.790447 8.600211 9.774271 34 H 2.961726 3.061186 4.264155 4.677286 6.023765 35 H 4.871050 5.274408 6.687662 6.291451 7.003179 36 H 1.085495 2.131793 4.486838 3.912325 4.945771 37 H 4.931673 3.482993 1.080119 2.212502 2.944768 38 H 6.293823 4.840711 2.721585 2.734502 2.162377 39 H 8.228633 6.868897 5.067114 4.654257 3.406318 40 H 6.951840 6.156570 5.897179 4.634957 3.406515 41 H 4.471707 3.734296 4.039981 2.676529 2.147025 42 H 2.751402 4.143536 6.477893 6.199793 7.344973 43 H 3.084933 4.113281 6.090404 6.132863 7.408644 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790263 2.427789 1.398974 0.000000 30 C 2.415876 2.790769 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455692 3.722906 32 H 11.919745 13.240218 13.622330 12.748761 11.372890 33 H 11.053127 12.175972 12.160693 11.019303 9.770230 34 H 6.953259 8.232153 8.680485 7.967969 6.638288 35 H 8.128539 8.984382 8.856065 7.845250 6.853477 36 H 6.264964 7.329779 7.313127 6.227952 4.937263 37 H 2.911332 4.245373 5.282058 5.311269 4.313299 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408436 3.874813 40 H 3.874468 3.408587 2.155320 1.084230 2.150386 41 H 3.394210 3.874133 3.393863 2.147683 1.083428 42 H 8.604362 9.719717 9.744421 8.660300 7.392437 43 H 8.499611 9.715683 9.968804 9.065277 7.751052 31 32 33 34 35 31 C 0.000000 32 H 15.035601 0.000000 33 H 13.451339 4.168234 0.000000 34 H 10.077241 5.535099 6.123593 0.000000 35 H 9.982353 7.894423 7.019757 4.186019 0.000000 36 H 8.632469 6.869207 4.860574 3.972655 5.117547 37 H 6.624287 9.746863 9.768084 4.956048 7.481306 38 H 4.586827 11.772931 11.263970 6.845367 8.501905 39 H 2.673778 14.053718 13.154535 9.015691 9.904766 40 H 2.673984 13.224163 11.203575 8.584097 8.006764 41 H 4.600514 10.744646 8.888683 6.237780 6.164380 42 H 11.052907 5.194036 2.567929 4.798258 6.240320 43 H 11.330593 4.807530 3.518184 4.757828 7.295982 36 37 38 39 40 36 H 0.000000 37 H 5.560010 0.000000 38 H 6.614205 2.249175 0.000000 39 H 8.328822 4.697415 2.460375 0.000000 40 H 6.550627 6.333397 4.958906 4.301269 0.000000 41 H 4.134877 4.787070 4.295933 4.958192 2.483074 42 H 2.486746 7.484867 8.832283 10.686531 8.928472 43 H 3.237859 6.969143 8.526962 10.582949 9.506683 41 42 43 41 H 0.000000 42 H 6.577419 0.000000 43 H 7.127075 1.780559 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): 0.3272179 0.0637438 0.0618389 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 2865.8984919932 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000012 0.000008 -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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2857 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2416 1993. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000447 -0.000000589 -0.000000871 2 9 0.000000224 0.000001725 0.000000437 3 9 0.000000179 0.000001742 0.000000773 4 8 0.000000292 0.000001515 -0.000001463 5 1 -0.000000132 0.000001348 -0.000000857 6 7 -0.000000102 0.000003401 -0.000000485 7 7 0.000000079 0.000001989 -0.000001140 8 7 -0.000000349 0.000002188 0.000000219 9 7 -0.000000062 -0.000000844 -0.000000186 10 7 0.000000484 -0.000003743 0.000001083 11 6 -0.000000518 0.000002253 -0.000000125 12 6 -0.000000261 0.000001324 -0.000000686 13 6 -0.000000096 0.000001095 -0.000000596 14 6 -0.000000768 -0.000000618 -0.000000290 15 6 0.000001020 0.000001515 0.000000294 16 6 -0.000000339 0.000001368 0.000000026 17 6 -0.000000681 0.000000464 0.000000387 18 6 0.000000340 0.000001566 0.000001220 19 6 0.000000193 0.000001741 0.000001117 20 6 -0.000001295 0.000000542 0.000000957 21 6 -0.000000090 0.000000673 -0.000000800 22 6 0.000000189 -0.000000021 0.000000231 23 6 0.000000370 -0.000000731 -0.000001434 24 6 -0.000000007 -0.000001092 0.000000190 25 6 0.000000229 -0.000001732 -0.000000215 26 6 0.000000364 -0.000002056 -0.000000735 27 6 0.000000222 -0.000002378 0.000000165 28 6 0.000000342 -0.000002770 0.000000550 29 6 0.000000307 -0.000002470 0.000000869 30 6 0.000000180 -0.000002098 0.000000580 31 6 0.000000371 -0.000003861 0.000000587 32 1 -0.000000337 0.000002993 -0.000001058 33 1 -0.000000352 0.000002056 0.000000514 34 1 -0.000000151 0.000001053 -0.000000477 35 1 -0.000000179 0.000001002 0.000001488 36 1 -0.000000063 0.000000023 0.000000624 37 1 0.000000059 -0.000000994 -0.000001112 38 1 0.000000147 -0.000002043 -0.000000866 39 1 0.000000293 -0.000003000 -0.000000433 40 1 0.000000359 -0.000002607 0.000001342 41 1 0.000000278 -0.000001571 0.000000738 42 1 -0.000000271 0.000000850 0.000000206 43 1 -0.000000022 0.000000790 -0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003861 RMS 0.000001199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000736 RMS 0.000000191 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= -1.30D-10 DEPred=-9.92D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.09D-04 DXMaxT set to 3.00D-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 0 1 0 Eigenvalues --- 0.00008 0.00194 0.00377 0.00839 0.00956 Eigenvalues --- 0.01306 0.01518 0.01564 0.01722 0.01788 Eigenvalues --- 0.01801 0.01874 0.01913 0.02032 0.02078 Eigenvalues --- 0.02093 0.02107 0.02144 0.02154 0.02179 Eigenvalues --- 0.02188 0.02205 0.02214 0.02224 0.02364 Eigenvalues --- 0.02463 0.02506 0.02553 0.02593 0.02616 Eigenvalues --- 0.03188 0.03452 0.04273 0.04478 0.05680 Eigenvalues --- 0.05876 0.06038 0.06539 0.06728 0.06800 Eigenvalues --- 0.07881 0.08622 0.09177 0.10429 0.12547 Eigenvalues --- 0.13205 0.14848 0.15804 0.15895 0.15964 Eigenvalues --- 0.15993 0.16000 0.16006 0.16061 0.16089 Eigenvalues --- 0.16576 0.17340 0.18313 0.19988 0.21045 Eigenvalues --- 0.22000 0.22530 0.22734 0.22891 0.23803 Eigenvalues --- 0.23937 0.24306 0.24458 0.24649 0.24998 Eigenvalues --- 0.25121 0.25459 0.26101 0.28088 0.28342 Eigenvalues --- 0.29816 0.30043 0.31046 0.32283 0.32694 Eigenvalues --- 0.33194 0.33631 0.34328 0.34860 0.34985 Eigenvalues --- 0.35011 0.35242 0.35259 0.35318 0.35419 Eigenvalues --- 0.35433 0.35449 0.35581 0.35701 0.35938 Eigenvalues --- 0.36028 0.36684 0.38120 0.40443 0.42260 Eigenvalues --- 0.42489 0.43823 0.45781 0.45981 0.46538 Eigenvalues --- 0.46909 0.47832 0.48316 0.49266 0.49983 Eigenvalues --- 0.50861 0.51055 0.51822 0.52357 0.54071 Eigenvalues --- 0.55173 0.56593 0.58086 0.58793 0.62346 Eigenvalues --- 0.64748 0.67760 1.29694 Eigenvalue 1 is 7.66D-05 Eigenvector: D87 D88 D85 D86 D80 1 0.47636 0.47110 0.45891 0.45365 -0.09159 D79 D78 D21 D22 D77 1 -0.08992 -0.07988 -0.07884 -0.07834 -0.07820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.55578460D-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 -0.06224. Iteration 1 RMS(Cart)= 0.00117697 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00001 -0.00001 3.23946 R3 2.53502 -0.00000 0.00000 -0.00001 -0.00001 2.53502 R4 2.55018 0.00000 -0.00000 0.00001 0.00001 2.55019 R5 1.84802 -0.00000 0.00000 -0.00001 -0.00001 1.84802 R6 2.60677 -0.00000 0.00000 -0.00005 -0.00005 2.60672 R7 2.56074 0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00002 -0.00002 2.49795 R9 2.55194 -0.00000 0.00000 -0.00001 -0.00001 2.55193 R10 2.49617 -0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00001 0.00001 2.53459 R12 2.74913 -0.00000 0.00000 0.00000 0.00000 2.74914 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 0.00001 0.00001 2.60360 R15 2.18821 0.00000 -0.00000 0.00001 0.00001 2.18821 R16 2.04151 0.00000 0.00000 -0.00001 -0.00001 2.04150 R17 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 -0.00000 0.00002 0.00002 2.86568 R19 2.05436 -0.00000 -0.00000 0.00000 0.00000 2.05436 R20 2.06623 0.00000 -0.00000 -0.00000 -0.00000 2.06622 R21 2.94604 0.00000 -0.00000 0.00013 0.00013 2.94617 R22 2.77892 0.00000 0.00000 -0.00001 -0.00001 2.77890 R23 2.80156 0.00000 -0.00000 0.00003 0.00003 2.80158 R24 2.78305 -0.00000 0.00000 -0.00002 -0.00002 2.78303 R25 2.97915 -0.00000 0.00000 -0.00012 -0.00012 2.97903 R26 2.54439 -0.00000 0.00000 -0.00001 -0.00001 2.54439 R27 2.04651 0.00000 0.00000 -0.00001 -0.00001 2.04650 R28 2.74759 0.00000 -0.00000 0.00004 0.00004 2.74763 R29 2.54164 0.00000 0.00000 -0.00002 -0.00002 2.54162 R30 2.05692 0.00000 0.00000 -0.00001 -0.00001 2.05691 R31 2.51659 -0.00000 -0.00000 -0.00001 -0.00001 2.51657 R32 2.79248 0.00000 -0.00000 0.00003 0.00003 2.79251 R33 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58539 -0.00000 -0.00000 0.00001 0.00001 2.58540 R35 2.04113 -0.00000 0.00000 -0.00001 -0.00001 2.04112 R36 2.78759 -0.00000 0.00000 0.00001 0.00001 2.78761 R37 2.64801 -0.00000 -0.00000 0.00001 0.00001 2.64802 R38 2.64685 -0.00000 -0.00000 0.00001 0.00001 2.64686 R39 2.61856 0.00000 -0.00000 -0.00001 -0.00001 2.61855 R40 2.04952 -0.00000 0.00000 -0.00001 -0.00001 2.04950 R41 2.64585 -0.00000 -0.00000 0.00001 0.00001 2.64586 R42 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 -0.00000 -0.00000 0.00000 0.00000 2.64368 R44 2.71757 -0.00000 0.00000 -0.00002 -0.00002 2.71755 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 0.00000 0.00000 -0.00001 -0.00001 2.04737 A1 1.55344 -0.00000 0.00000 -0.00001 -0.00001 1.55343 A2 1.87034 0.00000 -0.00000 -0.00001 -0.00001 1.87032 A3 1.79467 -0.00000 0.00000 -0.00004 -0.00004 1.79463 A4 1.79475 0.00000 0.00000 -0.00004 -0.00004 1.79471 A5 1.91189 -0.00000 -0.00000 0.00001 0.00001 1.91191 A6 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A7 2.27402 0.00000 0.00000 -0.00002 -0.00002 2.27401 A8 1.94955 0.00000 0.00000 -0.00001 -0.00001 1.94954 A9 1.99894 0.00000 -0.00000 0.00005 0.00005 1.99899 A10 2.15931 -0.00000 -0.00000 0.00001 0.00001 2.15932 A11 2.12493 -0.00000 0.00000 -0.00006 -0.00006 2.12487 A12 1.92450 0.00000 -0.00000 0.00002 0.00002 1.92452 A13 2.21672 -0.00000 -0.00000 0.00001 0.00001 2.21673 A14 2.14195 -0.00000 0.00000 -0.00003 -0.00003 2.14192 A15 1.92480 0.00000 -0.00000 0.00003 0.00003 1.92483 A16 1.88779 0.00000 0.00000 -0.00002 -0.00002 1.88777 A17 1.90383 -0.00000 -0.00000 0.00002 0.00002 1.90385 A18 1.96235 -0.00000 0.00000 -0.00004 -0.00004 1.96231 A19 1.87363 0.00000 -0.00000 0.00001 0.00000 1.87364 A20 1.91090 0.00000 -0.00000 -0.00000 -0.00000 1.91089 A21 1.97927 -0.00000 -0.00000 0.00006 0.00006 1.97933 A22 2.00717 0.00000 -0.00000 0.00011 0.00011 2.00728 A23 2.00147 0.00000 -0.00000 0.00004 0.00004 2.00151 A24 2.11792 -0.00000 0.00000 -0.00010 -0.00010 2.11782 A25 2.10748 -0.00000 0.00000 -0.00009 -0.00009 2.10739 A26 2.03335 -0.00000 0.00000 -0.00008 -0.00008 2.03327 A27 2.14713 0.00000 -0.00000 0.00002 0.00002 2.14715 A28 1.94626 -0.00000 0.00000 -0.00004 -0.00004 1.94622 A29 2.07684 0.00000 0.00000 -0.00005 -0.00005 2.07679 A30 2.10631 -0.00000 -0.00000 0.00017 0.00017 2.10648 A31 2.10042 0.00000 -0.00000 0.00002 0.00002 2.10044 A32 2.08516 -0.00000 -0.00000 0.00000 0.00000 2.08516 A33 2.09751 -0.00000 0.00000 -0.00002 -0.00002 2.09749 A34 2.11021 0.00000 -0.00000 0.00001 0.00001 2.11022 A35 2.07440 -0.00000 0.00000 -0.00003 -0.00003 2.07437 A36 2.08110 -0.00000 -0.00000 0.00002 0.00002 2.08113 A37 2.01415 0.00000 0.00000 -0.00006 -0.00006 2.01409 A38 2.06650 -0.00000 0.00000 -0.00002 -0.00002 2.06648 A39 2.18219 0.00000 -0.00000 0.00007 0.00007 2.18226 A40 2.15858 -0.00000 -0.00000 0.00007 0.00007 2.15865 A41 2.06167 0.00000 -0.00000 0.00003 0.00003 2.06170 A42 2.13119 -0.00000 0.00000 -0.00003 -0.00003 2.13116 A43 2.08109 0.00000 -0.00000 -0.00002 -0.00002 2.08107 A44 2.18367 0.00000 0.00000 -0.00006 -0.00006 2.18362 A45 2.03266 0.00000 -0.00000 0.00003 0.00003 2.03269 A46 2.13050 0.00000 -0.00000 -0.00003 -0.00003 2.13047 A47 1.93593 0.00000 -0.00000 0.00008 0.00008 1.93602 A48 1.94833 -0.00000 0.00000 -0.00004 -0.00004 1.94829 A49 1.99295 -0.00000 -0.00000 0.00002 0.00002 1.99297 A50 2.19254 0.00000 0.00000 -0.00003 -0.00003 2.19251 A51 2.09763 -0.00000 -0.00000 0.00001 0.00001 2.09764 A52 1.93215 0.00000 -0.00000 0.00002 0.00002 1.93216 A53 2.10096 0.00000 -0.00000 -0.00003 -0.00003 2.10093 A54 2.25007 -0.00000 0.00000 0.00001 0.00001 2.25009 A55 1.99662 -0.00000 -0.00000 -0.00001 -0.00001 1.99660 A56 2.07843 -0.00000 0.00000 -0.00001 -0.00001 2.07842 A57 2.20811 0.00000 0.00000 0.00002 0.00002 2.20814 A58 2.11656 0.00000 -0.00000 0.00002 0.00002 2.11658 A59 2.08734 -0.00000 0.00000 -0.00000 -0.00000 2.08734 A60 2.07929 -0.00000 -0.00000 -0.00002 -0.00002 2.07927 A61 2.10656 0.00000 0.00000 0.00001 0.00001 2.10657 A62 2.10061 0.00000 0.00000 0.00002 0.00002 2.10062 A63 2.07598 -0.00000 -0.00000 -0.00003 -0.00003 2.07596 A64 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A65 2.10262 0.00000 -0.00000 0.00001 0.00001 2.10263 A66 2.09331 -0.00000 0.00000 -0.00001 -0.00001 2.09330 A67 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A68 2.09098 -0.00000 0.00000 -0.00001 -0.00001 2.09097 A69 2.09250 0.00000 -0.00000 0.00002 0.00002 2.09252 A70 2.08765 0.00000 -0.00000 0.00000 0.00000 2.08765 A71 2.09284 -0.00000 0.00000 -0.00001 -0.00001 2.09283 A72 2.10270 0.00000 -0.00000 0.00000 0.00000 2.10270 A73 2.10591 0.00000 -0.00000 0.00001 0.00001 2.10592 A74 2.07795 -0.00000 0.00000 -0.00001 -0.00001 2.07794 A75 2.09932 0.00000 -0.00000 0.00000 0.00000 2.09932 A76 3.14153 0.00000 -0.00000 0.00004 0.00004 3.14157 A77 3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14157 D1 0.00908 0.00000 0.00000 -0.00003 -0.00003 0.00905 D2 3.13825 0.00000 0.00000 -0.00001 -0.00001 3.13824 D3 -0.01021 -0.00000 -0.00000 0.00007 0.00007 -0.01015 D4 3.12741 -0.00000 0.00000 0.00021 0.00021 3.12763 D5 -0.89480 0.00000 0.00000 -0.00005 -0.00005 -0.89485 D6 1.65034 0.00000 0.00000 0.00000 0.00000 1.65034 D7 2.87008 0.00000 0.00000 -0.00004 -0.00004 2.87005 D8 -0.00694 0.00000 0.00000 -0.00002 -0.00002 -0.00696 D9 3.13439 0.00000 0.00000 -0.00001 -0.00001 3.13439 D10 0.00581 -0.00000 0.00000 -0.00000 -0.00000 0.00581 D11 -3.13010 0.00000 0.00000 -0.00004 -0.00004 -3.13014 D12 -0.00114 -0.00000 0.00000 -0.00003 -0.00003 -0.00117 D13 3.13395 0.00000 0.00000 -0.00004 -0.00004 3.13391 D14 0.00510 -0.00000 -0.00000 0.00003 0.00003 0.00513 D15 -3.13624 0.00000 -0.00000 0.00002 0.00002 -3.13622 D16 -0.00314 0.00000 -0.00000 0.00002 0.00002 -0.00312 D17 3.13306 -0.00000 -0.00000 0.00006 0.00006 3.13311 D18 -3.13735 0.00000 -0.00000 0.00003 0.00003 -3.13733 D19 -0.00116 -0.00000 -0.00000 0.00006 0.00006 -0.00110 D20 -0.83325 -0.00000 -0.00000 0.00030 0.00030 -0.83294 D21 -2.98572 -0.00000 -0.00000 0.00034 0.00034 -2.98537 D22 1.22035 -0.00000 -0.00000 0.00034 0.00034 1.22070 D23 2.30030 -0.00000 -0.00000 0.00030 0.00030 2.30060 D24 0.14784 0.00000 -0.00000 0.00034 0.00034 0.14817 D25 -1.92928 -0.00000 -0.00000 0.00034 0.00033 -1.92894 D26 -0.00521 -0.00000 -0.00000 -0.00002 -0.00002 -0.00523 D27 -3.13513 -0.00000 -0.00000 -0.00004 -0.00004 -3.13516 D28 -0.00301 -0.00000 -0.00000 0.00007 0.00007 -0.00293 D29 -3.13760 0.00000 -0.00000 0.00001 0.00001 -3.13760 D30 1.20425 -0.00000 -0.00000 -0.00006 -0.00006 1.20419 D31 -1.29872 -0.00000 0.00000 -0.00020 -0.00020 -1.29892 D32 -2.60249 0.00000 -0.00000 -0.00002 -0.00002 -2.60251 D33 -2.97050 -0.00000 0.00000 -0.00008 -0.00008 -2.97059 D34 0.80971 -0.00000 0.00000 -0.00023 -0.00023 0.80948 D35 -0.49406 0.00000 -0.00000 -0.00005 -0.00005 -0.49410 D36 -0.86789 -0.00000 0.00000 -0.00011 -0.00011 -0.86800 D37 2.91232 -0.00000 0.00000 -0.00025 -0.00025 2.91207 D38 1.60855 0.00000 0.00000 -0.00007 -0.00007 1.60849 D39 -0.04122 0.00000 0.00000 -0.00000 -0.00000 -0.04123 D40 -2.56093 0.00000 -0.00000 0.00019 0.00019 -2.56074 D41 2.45234 0.00000 -0.00000 0.00013 0.00013 2.45247 D42 -0.06736 0.00000 -0.00000 0.00032 0.00032 -0.06704 D43 0.07413 -0.00000 -0.00000 -0.00006 -0.00006 0.07407 D44 2.66745 -0.00000 0.00000 -0.00020 -0.00020 2.66725 D45 -2.39448 -0.00000 0.00000 -0.00011 -0.00011 -2.39459 D46 0.19884 -0.00000 0.00000 -0.00025 -0.00025 0.19859 D47 -2.87590 -0.00000 -0.00000 0.00013 0.00013 -2.87577 D48 0.28044 -0.00000 -0.00000 0.00014 0.00014 0.28058 D49 -0.28707 0.00000 -0.00000 -0.00002 -0.00002 -0.28709 D50 2.86927 0.00000 -0.00000 -0.00001 -0.00001 2.86926 D51 2.29125 -0.00000 -0.00000 0.00018 0.00018 2.29143 D52 -0.83559 -0.00000 -0.00000 0.00019 0.00019 -0.83540 D53 0.07329 -0.00000 0.00000 -0.00003 -0.00003 0.07326 D54 3.07234 0.00000 0.00000 -0.00013 -0.00013 3.07221 D55 -2.47345 -0.00000 -0.00000 0.00018 0.00018 -2.47328 D56 0.52560 0.00000 -0.00000 0.00008 0.00008 0.52567 D57 1.24221 0.00000 0.00000 0.00005 0.00005 1.24227 D58 -2.04192 0.00000 0.00000 -0.00005 -0.00005 -2.04197 D59 -0.20287 -0.00000 0.00000 -0.00005 -0.00005 -0.20293 D60 -2.55640 0.00000 0.00000 -0.00006 -0.00006 -2.55646 D61 2.32291 -0.00000 -0.00000 0.00009 0.00009 2.32300 D62 -0.03061 -0.00000 -0.00000 0.00008 0.00008 -0.03053 D63 3.13487 0.00000 -0.00000 0.00000 0.00000 3.13488 D64 -0.20872 -0.00000 -0.00000 0.00001 0.00001 -0.20870 D65 -0.02157 0.00000 -0.00000 -0.00001 -0.00001 -0.02158 D66 2.91802 -0.00000 -0.00000 0.00000 0.00000 2.91803 D67 -2.83055 0.00000 0.00000 -0.00007 -0.00007 -2.83062 D68 0.51543 -0.00000 0.00000 -0.00004 -0.00004 0.51539 D69 0.50887 0.00000 0.00000 -0.00009 -0.00009 0.50878 D70 -2.42834 0.00000 0.00000 -0.00005 -0.00005 -2.42839 D71 -0.27324 -0.00000 -0.00000 0.00015 0.00015 -0.27308 D72 2.64856 -0.00000 -0.00000 0.00010 0.00010 2.64866 D73 2.73958 0.00000 0.00000 -0.00026 -0.00025 2.73932 D74 -0.25356 -0.00000 0.00000 -0.00016 -0.00015 -0.25372 D75 -0.12376 -0.00000 0.00000 0.00026 0.00026 -0.12350 D76 3.00473 -0.00000 0.00000 0.00028 0.00028 3.00501 D77 1.19504 -0.00000 -0.00000 0.00032 0.00032 1.19536 D78 -1.95966 0.00000 -0.00000 0.00034 0.00034 -1.95932 D79 -2.73950 -0.00000 -0.00000 0.00038 0.00038 -2.73912 D80 0.38899 -0.00000 -0.00000 0.00040 0.00040 0.38939 D81 0.00978 0.00000 0.00000 -0.00009 -0.00009 0.00969 D82 -3.13942 -0.00000 0.00000 -0.00002 -0.00002 -3.13944 D83 -3.12741 0.00000 -0.00000 -0.00026 -0.00026 -3.12767 D84 0.00658 -0.00000 -0.00000 -0.00018 -0.00018 0.00639 D85 -3.02163 -0.00000 -0.00000 -0.00212 -0.00212 -3.02375 D86 0.12091 -0.00000 -0.00000 -0.00210 -0.00210 0.11882 D87 0.12789 -0.00000 -0.00000 -0.00220 -0.00220 0.12569 D88 -3.01275 -0.00000 -0.00000 -0.00217 -0.00217 -3.01493 D89 -3.13369 0.00000 -0.00000 -0.00008 -0.00008 -3.13377 D90 0.01648 -0.00000 -0.00000 -0.00025 -0.00025 0.01624 D91 0.00695 0.00000 -0.00000 -0.00011 -0.00011 0.00685 D92 -3.12605 -0.00000 -0.00000 -0.00027 -0.00027 -3.12632 D93 3.13518 0.00000 0.00000 0.00007 0.00007 3.13524 D94 -0.00504 -0.00000 0.00000 0.00005 0.00005 -0.00499 D95 -0.00549 0.00000 0.00000 0.00009 0.00009 -0.00540 D96 3.13748 -0.00000 0.00000 0.00008 0.00008 3.13756 D97 -0.00358 -0.00000 0.00000 0.00005 0.00005 -0.00353 D98 -3.14099 -0.00000 -0.00000 -0.00003 -0.00003 -3.14102 D99 3.12955 0.00000 0.00000 0.00021 0.00021 3.12976 D100 -0.00786 0.00000 0.00000 0.00013 0.00013 -0.00773 D101 -0.00133 0.00000 -0.00000 0.00002 0.00002 -0.00131 D102 -3.14058 0.00000 -0.00000 -0.00002 -0.00002 -3.14060 D103 3.13610 0.00000 0.00000 0.00010 0.00010 3.13620 D104 -0.00315 0.00000 0.00000 0.00006 0.00006 -0.00309 D105 0.00277 0.00000 0.00000 -0.00003 -0.00003 0.00274 D106 -3.14014 0.00000 -0.00000 -0.00002 -0.00002 -3.14016 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 0.00001 0.00001 -0.00087 D109 0.00068 -0.00000 -0.00000 -0.00002 -0.00002 0.00066 D110 3.14088 0.00000 -0.00000 -0.00001 -0.00001 3.14087 D111 -3.13959 -0.00000 -0.00000 -0.00003 -0.00003 -3.13961 D112 0.00061 0.00000 0.00000 -0.00002 -0.00002 0.00060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.006829 0.000006 NO RMS Displacement 0.001177 0.000004 NO Predicted change in Energy=-1.386999D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.619189 5.312282 7.284755 2 9 0 -1.114211 7.941263 3.833261 3 9 0 3.889992 9.618404 3.869774 4 8 0 3.106652 5.627719 4.901688 5 1 0 3.255753 5.387996 3.965395 6 7 0 5.272724 7.440044 0.955406 7 7 0 4.363157 6.039603 2.465046 8 7 0 4.956350 7.080957 3.087417 9 7 0 2.048905 7.544157 8.478217 10 7 0 -0.373404 9.401187 15.457360 11 6 0 4.576022 6.301272 1.187925 12 6 0 5.490051 7.904966 2.173572 13 6 0 4.935461 7.173175 4.539122 14 6 0 3.532649 6.929971 5.061227 15 6 0 2.417023 8.010093 4.922187 16 6 0 1.059341 7.519135 4.585186 17 6 0 0.115581 8.374491 4.148656 18 6 0 0.348871 9.805490 4.257661 19 6 0 1.637808 10.185700 4.202660 20 6 0 2.661937 9.349164 4.360228 21 6 0 3.065672 7.582090 6.293762 22 6 0 2.282998 6.923079 7.359983 23 6 0 0.986075 5.531733 8.862622 24 6 0 1.313818 6.768307 9.347663 25 6 0 0.950826 7.317974 10.667562 26 6 0 0.327566 6.524169 11.639664 27 6 0 -0.016594 7.055250 12.872389 28 6 0 0.265781 8.398259 13.149788 29 6 0 0.892865 9.200480 12.190446 30 6 0 1.231314 8.658867 10.959401 31 6 0 -0.088282 8.953840 14.428069 32 1 0 4.215798 5.648399 0.406209 33 1 0 6.011088 8.813200 2.439656 34 1 0 0.827632 6.468163 4.705907 35 1 0 -0.478029 10.442876 4.565465 36 1 0 3.693441 8.374221 6.689658 37 1 0 0.412655 4.747677 9.334947 38 1 0 0.114014 5.479765 11.440001 39 1 0 -0.498181 6.437661 13.621965 40 1 0 1.109741 10.239329 12.412508 41 1 0 1.716647 9.270473 10.208272 42 1 0 5.319920 8.149857 4.822178 43 1 0 5.578383 6.393261 4.956140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127946 0.000000 3 F 5.946540 5.277896 0.000000 4 O 2.826846 4.930487 4.195716 0.000000 5 H 3.701653 5.062926 4.278756 0.977928 0.000000 6 N 7.611593 7.023262 3.892395 4.852785 4.164024 7 N 5.593563 5.957338 3.873623 2.772305 1.975343 8 N 5.646460 6.176417 2.861439 2.970667 2.555190 9 N 2.567153 5.633703 5.378647 4.193223 5.145005 10 N 9.353130 11.738818 12.348922 11.737634 12.702037 11 C 6.847795 6.485840 4.320453 4.050278 3.208040 12 C 6.915908 6.809711 2.893641 4.278909 3.812854 13 C 4.690319 6.138953 2.742294 2.421659 2.517429 14 C 3.349974 4.911611 2.962250 1.379415 1.911860 15 C 3.673752 3.695959 2.421544 2.480265 2.914500 16 C 3.531474 2.338357 3.596016 2.805193 3.122518 17 C 4.633906 1.341472 3.983877 4.130171 4.337443 18 C 5.564704 2.407502 3.567212 5.047167 5.296191 19 C 5.766269 3.570373 2.346268 4.839559 5.068728 20 C 5.092799 4.064379 1.349502 3.786832 4.024843 21 C 2.868172 4.863588 3.271360 2.399815 3.204914 22 C 1.743838 5.001549 4.693481 2.898202 3.850449 23 C 1.714250 5.959153 7.075461 4.493891 5.399531 24 C 2.543393 6.138386 6.690814 4.927666 5.886016 25 C 3.989096 7.166626 7.755037 6.383561 7.345512 26 C 4.701296 8.063919 9.090454 7.343518 8.292139 27 C 6.077448 9.148530 10.142891 8.678974 9.634445 28 C 6.764139 9.429258 10.037048 9.153010 10.117050 29 C 6.301701 8.686571 8.853870 8.413767 9.368551 30 C 4.985288 7.536465 7.632306 7.028559 7.982047 31 C 8.197764 10.692417 11.302473 10.584074 11.548392 32 H 7.360011 6.738762 5.278577 4.630331 3.695578 33 H 7.417560 7.312475 2.681909 4.964336 4.653146 34 H 2.934805 2.588878 4.472269 2.436926 2.758784 35 H 6.173804 2.683080 4.499261 6.012380 6.312925 36 H 3.745949 5.608919 3.088425 3.329329 4.065799 37 H 2.444951 6.542083 8.104564 5.261737 6.109444 38 H 4.422631 8.088881 9.417785 7.192170 8.108556 39 H 6.775689 9.922652 11.156990 9.470695 10.413605 40 H 7.129458 9.155902 9.005201 9.036981 9.974694 41 H 4.921761 7.100797 6.709772 6.584953 7.511058 42 H 5.273664 6.513027 2.260176 3.356495 3.552850 43 H 4.718706 6.960459 3.799000 2.588141 2.717857 6 7 8 9 10 6 N 0.000000 7 N 2.251124 0.000000 8 N 2.185064 1.350423 0.000000 9 N 8.185140 6.616469 6.142354 0.000000 10 N 15.685391 14.231495 13.667671 7.617387 0.000000 11 C 1.355087 1.320916 2.088212 7.815333 15.418270 12 C 1.321859 2.198733 1.341246 7.191677 14.597185 13 C 3.609430 2.431935 1.454781 4.897581 12.343257 14 C 4.488407 2.867517 2.438370 3.775518 11.377334 15 C 4.920908 3.702406 3.267699 3.605267 10.986878 16 C 5.561847 4.195140 4.197855 4.016908 11.126502 17 C 6.137276 5.131096 5.121768 4.813761 11.365738 18 C 6.383146 5.788770 5.479180 5.081027 11.230245 19 C 5.594274 5.257085 4.679307 5.042533 11.459873 20 C 4.696143 4.176009 3.468305 4.537806 11.504883 21 C 5.778347 4.326869 3.755854 2.409792 9.955294 22 C 7.086911 5.391474 5.042474 1.300379 8.874965 23 C 9.194621 7.252005 7.177476 2.308078 7.766043 24 C 9.303447 7.563061 7.249584 1.377764 6.863467 25 C 10.631070 8.975494 8.576654 2.459709 5.388463 26 C 11.808758 10.034660 9.740461 3.741407 4.831500 27 C 13.043750 11.336954 10.976179 4.879965 3.508961 28 C 13.217057 11.683983 11.179804 5.072731 2.596018 29 C 12.186403 10.798957 10.191635 4.226166 3.509479 30 C 10.858104 9.424597 8.850639 2.840300 4.832990 31 C 14.578909 13.092822 12.552545 6.477308 1.157952 32 H 2.151442 2.100849 3.128821 8.570101 16.176568 33 H 2.152612 3.226323 2.129021 7.333047 14.510964 34 H 5.896580 4.207738 4.476756 4.108478 11.208874 35 H 7.424331 6.872965 6.558933 5.486127 10.942094 36 H 6.020669 4.873017 4.030335 2.567577 9.719387 37 H 10.054143 8.029388 8.069757 3.351358 7.730264 38 H 11.848278 9.945775 9.786608 4.096057 5.635096 39 H 13.955279 12.176530 11.880338 5.845522 3.488085 40 H 12.507262 11.277163 10.570195 4.860517 3.489029 41 H 10.080262 8.797732 8.123806 2.466506 5.651400 42 H 3.931665 3.305244 2.069813 4.942978 12.127937 43 H 4.146691 2.794172 2.086139 5.117305 12.439735 11 12 13 14 15 11 C 0.000000 12 C 2.092555 0.000000 13 C 3.481369 2.537502 0.000000 14 C 4.060339 3.622236 1.516452 0.000000 15 C 4.639618 4.124250 2.681362 1.559043 0.000000 16 C 5.039009 5.059243 3.891801 2.586693 1.482535 17 C 5.741053 5.745115 4.982657 3.820442 2.455152 18 C 6.290598 5.864056 5.295764 4.364719 2.818209 19 C 5.728046 4.915152 4.479177 3.863590 2.420364 20 C 4.797590 3.855568 3.152117 2.664964 1.472716 21 C 5.476424 4.791433 2.596552 1.470533 1.576435 22 C 6.613538 6.176418 3.880124 2.616477 2.672528 23 C 8.507695 8.406035 6.081499 4.784423 4.870000 24 C 8.800080 8.378574 6.033431 4.829376 4.726937 25 C 10.199962 9.648678 7.311365 6.184443 5.969765 26 C 11.284409 10.870361 8.489499 7.328919 7.190152 27 C 12.577253 12.062746 9.694333 8.580621 8.368986 28 C 12.886493 12.166086 9.871693 8.846079 8.513045 29 C 11.959370 11.097308 8.887931 7.934068 7.521148 30 C 10.593727 9.792650 7.559627 6.563054 6.186660 31 C 14.286121 13.505207 11.233879 10.244262 9.875677 32 H 1.080317 3.136780 4.463612 4.876301 5.404373 33 H 3.152146 1.080355 2.873049 4.069625 4.441311 34 H 5.143391 5.496843 4.171226 2.767062 2.224970 35 H 7.355548 6.912317 6.324359 5.354607 3.798290 36 H 5.945176 4.882933 2.758610 2.182544 2.210381 37 H 9.280153 9.329186 7.024155 5.723761 5.842370 38 H 11.211130 10.984083 8.586974 7.380983 7.361271 39 H 13.430245 13.002985 10.609594 9.475030 9.308979 40 H 12.390103 11.378584 9.275109 8.418056 7.923597 41 H 9.917602 8.981069 6.848261 5.938677 5.479213 42 H 4.144689 2.665339 1.087123 2.177064 2.907980 43 H 3.900337 3.167923 1.093398 2.117577 3.550985 16 17 18 19 20 16 C 0.000000 17 C 1.346431 0.000000 18 C 2.416498 1.453983 0.000000 19 C 2.755271 2.366553 1.344970 0.000000 20 C 2.442934 2.734718 2.359879 1.331714 0.000000 21 C 2.636012 3.732615 4.058353 3.631844 2.650303 22 C 3.090650 4.137259 4.655485 4.585810 3.876597 23 C 4.717159 5.573195 6.314800 6.618112 6.136191 24 C 4.828011 5.571829 6.005309 6.185031 5.775184 25 C 6.086669 6.656575 6.901950 7.105684 6.843690 26 C 7.161781 7.719056 8.078458 8.392411 8.149850 27 C 8.369621 8.823910 9.050466 9.364879 9.213764 28 C 8.646098 9.002417 9.003174 9.226511 9.159811 29 C 7.790676 8.121381 7.974400 8.082718 8.028950 30 C 6.477591 6.907386 6.856149 6.939020 6.787656 31 C 10.012880 10.297744 10.215362 10.442981 10.444204 32 H 5.561180 6.184599 6.860628 6.453385 5.634218 33 H 5.549567 6.153873 6.029136 4.910959 3.897777 34 H 1.082961 2.109889 3.401161 3.837933 3.432832 35 H 3.303356 2.191876 1.088470 2.162067 3.331324 36 H 3.478283 4.388368 4.375990 3.700303 2.727775 37 H 5.537094 6.335585 7.166895 7.577167 7.140082 38 H 7.213956 7.844944 8.387674 8.766235 8.460930 39 H 9.233571 9.688735 9.987491 10.360191 10.209944 40 H 8.286674 8.529785 8.201749 8.226988 8.248692 41 H 5.926073 6.331283 6.129179 6.075461 5.924473 42 H 4.313526 5.252546 5.269833 4.252812 2.952390 43 H 4.671931 5.866814 6.283230 5.520730 4.195012 21 22 23 24 25 21 C 0.000000 22 C 1.477734 0.000000 23 C 3.889438 2.424001 0.000000 24 C 3.613523 2.216786 1.368136 0.000000 25 C 4.865435 3.587576 2.539628 1.475137 0.000000 26 C 6.098777 4.722130 3.021676 2.507103 1.401272 27 C 7.283973 5.974296 4.405075 3.778363 2.422022 28 C 7.450545 6.306122 5.207263 4.267468 2.792445 29 C 6.489312 5.518370 4.954070 3.764849 2.422058 30 C 5.127622 4.132168 3.773008 2.485704 1.400656 31 C 8.831539 7.726888 6.621122 5.705521 4.230510 32 H 6.302795 7.329085 9.052935 9.467063 10.896921 33 H 5.004522 6.456068 8.790521 8.600377 9.774476 34 H 2.961577 3.060908 4.263834 4.676789 6.023178 35 H 4.871234 5.274615 6.687936 6.291470 7.003015 36 H 1.085495 2.131782 4.486796 3.912360 4.945838 37 H 4.931653 3.482964 1.080113 2.212510 2.944812 38 H 6.294111 4.840888 2.721410 2.734547 2.162390 39 H 8.228811 6.868989 5.067057 4.654280 3.406328 40 H 6.951665 6.156465 5.897325 4.634967 3.406524 41 H 4.471454 3.734135 4.040135 2.676520 2.147017 42 H 2.751282 4.143468 6.477806 6.199802 7.345034 43 H 3.084844 4.113238 6.090330 6.132915 7.408760 26 27 28 29 30 26 C 0.000000 27 C 1.385678 0.000000 28 C 2.407594 1.400128 0.000000 29 C 2.790262 2.427791 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386855 0.000000 31 C 3.721751 2.455590 1.438065 2.455694 3.722902 32 H 11.919556 13.240016 13.622158 12.748624 11.372771 33 H 11.053607 12.176422 12.160907 11.019260 9.770164 34 H 6.951991 8.230967 8.679866 7.967944 6.638398 35 H 8.127086 8.982979 8.855751 7.846224 6.854703 36 H 6.265331 7.330089 7.313188 6.227729 4.936983 37 H 2.911165 4.245309 5.282172 5.311491 4.313520 38 H 1.084551 2.133295 3.385855 3.874726 3.403825 39 H 2.149153 1.084070 2.156510 3.408435 3.874811 40 H 3.874467 3.408588 2.155316 1.084229 2.150386 41 H 3.394203 3.874126 3.393860 2.147680 1.083423 42 H 8.604915 9.720208 9.744491 8.659908 7.391975 43 H 8.500454 9.716429 9.968933 9.064753 7.750427 31 32 33 34 35 31 C 0.000000 32 H 15.035412 0.000000 33 H 13.451548 4.168205 0.000000 34 H 10.076602 5.535259 6.123994 0.000000 35 H 9.981988 7.894203 7.020224 4.186027 0.000000 36 H 8.632520 6.869111 4.860730 3.972554 5.117879 37 H 6.624397 9.746669 9.768109 4.955833 7.481749 38 H 4.586793 11.772750 11.264700 6.843552 8.499543 39 H 2.673758 14.053496 13.155143 9.014144 9.902643 40 H 2.673990 13.224048 11.203340 8.584461 8.008653 41 H 4.600512 10.744562 8.888347 6.238534 6.167042 42 H 11.052971 5.193955 2.567907 4.798153 6.240197 43 H 11.330715 4.807632 3.517958 4.757926 7.296036 36 37 38 39 40 36 H 0.000000 37 H 5.559940 0.000000 38 H 6.614827 2.248642 0.000000 39 H 8.329277 4.697253 2.460348 0.000000 40 H 6.550202 6.333684 4.958900 4.301265 0.000000 41 H 4.134203 4.787356 4.295935 4.958184 2.483077 42 H 2.486615 7.484728 8.833257 10.687290 8.927744 43 H 3.237637 6.968977 8.528439 10.584098 9.505705 41 42 43 41 H 0.000000 42 H 6.576425 0.000000 43 H 7.125746 1.780556 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): 0.3272244 0.0637440 0.0618402 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 2865.9040244718 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.001811 -0.001305 0.000857 Rot= 1.000000 0.000026 -0.000010 -0.000070 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1327. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2661 605. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1327. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2403 1990. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195381 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 0.000000371 -0.000000239 0.000006062 2 9 -0.000002610 -0.000001408 -0.000000843 3 9 -0.000001998 0.000001827 0.000003824 4 8 -0.000004562 -0.000000630 -0.000008608 5 1 -0.000000639 -0.000001113 -0.000005166 6 7 -0.000008368 -0.000007568 0.000002230 7 7 0.000003745 0.000016672 -0.000012612 8 7 0.000004479 0.000008510 0.000011367 9 7 0.000000895 -0.000008374 -0.000004871 10 7 0.000002381 -0.000008643 -0.000005102 11 6 -0.000008036 -0.000019269 -0.000014739 12 6 0.000002794 0.000005742 0.000018768 13 6 -0.000003001 -0.000002274 0.000000754 14 6 0.000010802 0.000036405 -0.000000747 15 6 -0.000008539 -0.000031029 -0.000013323 16 6 -0.000001016 0.000005337 0.000001324 17 6 0.000001064 0.000011798 -0.000000590 18 6 0.000002777 -0.000016147 0.000005995 19 6 -0.000001867 0.000006657 -0.000004635 20 6 0.000006716 0.000009196 0.000001315 21 6 0.000001662 -0.000001551 0.000021847 22 6 0.000001359 0.000007306 -0.000005440 23 6 -0.000001563 0.000004362 -0.000000302 24 6 -0.000002002 -0.000003737 0.000002235 25 6 0.000000303 -0.000001179 0.000002901 26 6 0.000002057 0.000002049 -0.000002956 27 6 0.000002758 0.000002641 -0.000001522 28 6 0.000001108 -0.000010029 -0.000004519 29 6 -0.000001432 -0.000003997 0.000004154 30 6 -0.000001209 -0.000007346 -0.000001302 31 6 -0.000002918 0.000006728 0.000011318 32 1 0.000000539 0.000003177 -0.000006563 33 1 -0.000000815 0.000005375 0.000000097 34 1 0.000000499 -0.000001708 -0.000000591 35 1 0.000001357 0.000005196 0.000003027 36 1 0.000000282 0.000003074 -0.000003203 37 1 -0.000001529 -0.000002993 -0.000000017 38 1 -0.000000214 -0.000004790 -0.000001169 39 1 -0.000000057 -0.000004318 0.000000050 40 1 0.000000492 -0.000001711 0.000001191 41 1 0.000000793 0.000000034 0.000000092 42 1 0.000001787 -0.000000044 0.000001580 43 1 0.000001355 -0.000001990 -0.000001305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036405 RMS 0.000007293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019828 RMS 0.000004110 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= 1.62D-08 DEPred=-1.39D-09 R=-1.17D+01 Trust test=-1.17D+01 RLast= 4.60D-03 DXMaxT set to 1.50D-01 ITU= -1 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 0 1 0 Eigenvalues --- 0.00008 0.00157 0.00233 0.00888 0.00967 Eigenvalues --- 0.01315 0.01507 0.01571 0.01711 0.01788 Eigenvalues --- 0.01812 0.01881 0.01912 0.02040 0.02078 Eigenvalues --- 0.02096 0.02144 0.02149 0.02179 0.02184 Eigenvalues --- 0.02204 0.02210 0.02215 0.02232 0.02373 Eigenvalues --- 0.02470 0.02503 0.02554 0.02575 0.02598 Eigenvalues --- 0.03102 0.03481 0.04335 0.04580 0.05715 Eigenvalues --- 0.05865 0.06021 0.06578 0.06717 0.06846 Eigenvalues --- 0.08180 0.08612 0.09176 0.10354 0.12504 Eigenvalues --- 0.13129 0.14850 0.15802 0.15923 0.15969 Eigenvalues --- 0.15995 0.16000 0.16006 0.16083 0.16091 Eigenvalues --- 0.16572 0.17254 0.18304 0.20027 0.21050 Eigenvalues --- 0.22002 0.22438 0.22770 0.22922 0.23784 Eigenvalues --- 0.23917 0.24373 0.24497 0.24656 0.24995 Eigenvalues --- 0.25061 0.25398 0.26100 0.28008 0.28351 Eigenvalues --- 0.29775 0.30267 0.31157 0.32348 0.32684 Eigenvalues --- 0.33249 0.33845 0.34302 0.34833 0.34984 Eigenvalues --- 0.35051 0.35245 0.35272 0.35322 0.35432 Eigenvalues --- 0.35436 0.35461 0.35580 0.35705 0.35935 Eigenvalues --- 0.36031 0.36849 0.38266 0.40383 0.42198 Eigenvalues --- 0.42494 0.44459 0.45782 0.45983 0.46551 Eigenvalues --- 0.46668 0.47824 0.48367 0.49519 0.49795 Eigenvalues --- 0.50828 0.51004 0.51859 0.52448 0.54059 Eigenvalues --- 0.55154 0.56636 0.57810 0.58667 0.62337 Eigenvalues --- 0.64601 0.68867 1.29761 Eigenvalue 1 is 8.19D-05 Eigenvector: D87 D88 D85 D86 D24 1 0.44564 0.43933 0.42846 0.42215 0.18074 D25 D23 D21 D22 D20 1 0.18027 0.16805 0.13820 0.13773 0.12551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.55233889D-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: 0.05186 0.20237 0.74577 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00110530 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00001 0.00000 0.00001 3.29538 R2 3.23946 0.00000 0.00001 -0.00000 0.00001 3.23947 R3 2.53502 0.00000 0.00001 -0.00000 0.00000 2.53502 R4 2.55019 -0.00000 -0.00001 0.00000 -0.00001 2.55018 R5 1.84802 0.00000 0.00001 0.00000 0.00001 1.84802 R6 2.60672 0.00001 0.00005 -0.00000 0.00005 2.60677 R7 2.56074 -0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49795 0.00002 0.00002 -0.00000 0.00002 2.49797 R9 2.55193 0.00001 0.00001 0.00000 0.00001 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53459 -0.00001 -0.00001 0.00000 -0.00001 2.53458 R12 2.74914 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 0.00000 2.45736 R14 2.60360 0.00000 -0.00001 -0.00000 -0.00001 2.60359 R15 2.18821 -0.00001 -0.00001 0.00000 -0.00001 2.18821 R16 2.04150 0.00000 0.00001 0.00000 0.00001 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86568 -0.00001 -0.00002 0.00000 -0.00002 2.86566 R19 2.05436 0.00000 -0.00000 -0.00000 -0.00000 2.05436 R20 2.06622 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94617 -0.00001 -0.00013 0.00000 -0.00012 2.94604 R22 2.77890 0.00001 0.00001 -0.00000 0.00001 2.77892 R23 2.80158 -0.00000 -0.00003 0.00000 -0.00003 2.80156 R24 2.78303 0.00001 0.00002 -0.00000 0.00002 2.78305 R25 2.97903 0.00000 0.00012 -0.00000 0.00012 2.97915 R26 2.54439 -0.00000 0.00001 -0.00000 0.00001 2.54439 R27 2.04650 0.00000 0.00001 -0.00000 0.00001 2.04651 R28 2.74763 -0.00001 -0.00004 0.00000 -0.00004 2.74759 R29 2.54162 0.00000 0.00002 0.00000 0.00002 2.54164 R30 2.05691 0.00000 0.00001 0.00000 0.00001 2.05692 R31 2.51657 -0.00000 0.00001 0.00000 0.00001 2.51659 R32 2.79251 0.00000 -0.00003 0.00000 -0.00003 2.79248 R33 2.05129 0.00000 -0.00000 0.00000 -0.00000 2.05129 R34 2.58540 -0.00000 -0.00001 0.00000 -0.00001 2.58539 R35 2.04112 0.00000 0.00001 -0.00000 0.00001 2.04113 R36 2.78761 -0.00000 -0.00001 -0.00000 -0.00001 2.78759 R37 2.64802 -0.00000 -0.00001 -0.00000 -0.00001 2.64801 R38 2.64686 -0.00000 -0.00001 -0.00000 -0.00001 2.64685 R39 2.61855 0.00000 0.00001 0.00000 0.00001 2.61856 R40 2.04950 0.00000 0.00001 0.00000 0.00001 2.04951 R41 2.64586 -0.00000 -0.00001 -0.00000 -0.00001 2.64585 R42 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R43 2.64368 -0.00000 -0.00000 0.00000 -0.00000 2.64368 R44 2.71755 0.00001 0.00002 0.00000 0.00002 2.71757 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R47 2.04737 0.00000 0.00001 0.00000 0.00001 2.04738 A1 1.55343 0.00000 0.00001 -0.00000 0.00001 1.55344 A2 1.87032 0.00000 0.00001 0.00000 0.00001 1.87034 A3 1.79463 0.00001 0.00004 -0.00000 0.00004 1.79467 A4 1.79471 0.00002 0.00004 -0.00000 0.00004 1.79475 A5 1.91191 -0.00001 -0.00001 -0.00000 -0.00001 1.91189 A6 2.09725 0.00000 -0.00000 -0.00000 -0.00000 2.09725 A7 2.27401 0.00000 0.00002 0.00000 0.00002 2.27402 A8 1.94954 0.00001 0.00001 0.00000 0.00001 1.94955 A9 1.99899 -0.00002 -0.00005 0.00000 -0.00005 1.99894 A10 2.15932 0.00001 -0.00001 -0.00000 -0.00001 2.15931 A11 2.12487 0.00001 0.00006 -0.00000 0.00006 2.12493 A12 1.92452 -0.00001 -0.00002 0.00000 -0.00001 1.92450 A13 2.21673 0.00000 -0.00001 0.00000 -0.00001 2.21672 A14 2.14192 0.00000 0.00003 -0.00000 0.00002 2.14195 A15 1.92483 -0.00001 -0.00003 0.00000 -0.00003 1.92480 A16 1.88777 0.00000 0.00002 0.00000 0.00002 1.88779 A17 1.90385 -0.00000 -0.00002 -0.00000 -0.00002 1.90383 A18 1.96231 0.00000 0.00004 -0.00000 0.00004 1.96234 A19 1.87364 0.00000 -0.00001 0.00000 -0.00000 1.87363 A20 1.91089 -0.00000 0.00000 0.00000 0.00000 1.91090 A21 1.97933 -0.00000 -0.00006 0.00000 -0.00006 1.97927 A22 2.00728 -0.00001 -0.00011 0.00000 -0.00010 2.00717 A23 2.00151 0.00000 -0.00004 0.00000 -0.00004 2.00148 A24 2.11782 0.00001 0.00010 -0.00000 0.00010 2.11792 A25 2.10739 0.00000 0.00009 -0.00000 0.00008 2.10747 A26 2.03327 0.00000 0.00008 -0.00000 0.00008 2.03335 A27 2.14715 -0.00001 -0.00002 0.00000 -0.00001 2.14713 A28 1.94622 0.00000 0.00004 -0.00000 0.00004 1.94626 A29 2.07679 0.00000 0.00005 -0.00000 0.00005 2.07684 A30 2.10648 -0.00001 -0.00017 0.00000 -0.00017 2.10631 A31 2.10044 -0.00000 -0.00002 0.00000 -0.00002 2.10042 A32 2.08516 -0.00000 -0.00000 0.00000 -0.00000 2.08516 A33 2.09749 0.00000 0.00002 -0.00000 0.00002 2.09751 A34 2.11022 -0.00000 -0.00001 0.00000 -0.00001 2.11021 A35 2.07437 0.00000 0.00003 -0.00000 0.00003 2.07440 A36 2.08113 -0.00000 -0.00002 0.00000 -0.00002 2.08110 A37 2.01409 0.00001 0.00006 0.00000 0.00006 2.01415 A38 2.06648 0.00000 0.00002 -0.00000 0.00002 2.06650 A39 2.18226 -0.00001 -0.00007 0.00000 -0.00007 2.18219 A40 2.15865 -0.00000 -0.00007 -0.00000 -0.00007 2.15858 A41 2.06170 0.00000 -0.00003 -0.00000 -0.00003 2.06167 A42 2.13116 0.00000 0.00003 -0.00000 0.00002 2.13119 A43 2.08107 -0.00000 0.00002 0.00000 0.00002 2.08109 A44 2.18362 0.00001 0.00006 0.00000 0.00006 2.18368 A45 2.03269 -0.00000 -0.00003 0.00000 -0.00003 2.03266 A46 2.13047 -0.00000 0.00003 0.00000 0.00003 2.13050 A47 1.93602 0.00000 -0.00008 0.00000 -0.00008 1.93593 A48 1.94829 -0.00000 0.00004 -0.00000 0.00003 1.94833 A49 1.99297 -0.00001 -0.00002 0.00000 -0.00002 1.99295 A50 2.19251 0.00001 0.00003 0.00000 0.00003 2.19254 A51 2.09764 -0.00000 -0.00001 -0.00000 -0.00001 2.09763 A52 1.93216 -0.00000 -0.00002 0.00000 -0.00002 1.93215 A53 2.10093 0.00000 0.00003 0.00000 0.00003 2.10095 A54 2.25009 0.00000 -0.00001 -0.00000 -0.00001 2.25007 A55 1.99660 -0.00000 0.00001 -0.00000 0.00001 1.99662 A56 2.07842 0.00000 0.00001 -0.00000 0.00001 2.07843 A57 2.20814 0.00000 -0.00002 0.00000 -0.00002 2.20811 A58 2.11658 -0.00000 -0.00002 0.00000 -0.00002 2.11656 A59 2.08734 0.00000 0.00000 -0.00000 0.00000 2.08734 A60 2.07927 -0.00000 0.00002 -0.00000 0.00002 2.07928 A61 2.10657 0.00000 -0.00001 0.00000 -0.00001 2.10656 A62 2.10062 0.00000 -0.00002 -0.00000 -0.00002 2.10061 A63 2.07596 -0.00000 0.00002 -0.00000 0.00002 2.07598 A64 2.08724 0.00000 -0.00000 0.00000 -0.00000 2.08724 A65 2.10263 -0.00000 -0.00001 0.00000 -0.00001 2.10262 A66 2.09330 0.00000 0.00001 -0.00000 0.00001 2.09331 A67 2.09969 -0.00000 0.00000 -0.00000 0.00000 2.09970 A68 2.09097 0.00000 0.00001 -0.00000 0.00001 2.09098 A69 2.09252 -0.00000 -0.00002 0.00000 -0.00001 2.09250 A70 2.08765 0.00000 -0.00000 0.00000 -0.00000 2.08765 A71 2.09283 0.00000 0.00001 -0.00000 0.00000 2.09284 A72 2.10270 -0.00000 -0.00000 0.00000 -0.00000 2.10270 A73 2.10592 0.00000 -0.00001 0.00000 -0.00001 2.10591 A74 2.07794 0.00000 0.00001 -0.00000 0.00001 2.07795 A75 2.09932 -0.00000 -0.00001 0.00000 -0.00000 2.09932 A76 3.14157 -0.00000 -0.00004 0.00000 -0.00004 3.14153 A77 3.14157 0.00000 0.00002 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D19 -0.00110 -0.00000 -0.00006 -0.00001 -0.00006 -0.00116 D20 -0.83294 0.00000 -0.00031 -0.00000 -0.00031 -0.83326 D21 -2.98537 -0.00000 -0.00035 -0.00000 -0.00035 -2.98572 D22 1.22070 -0.00000 -0.00035 -0.00000 -0.00035 1.22035 D23 2.30060 -0.00000 -0.00030 0.00000 -0.00030 2.30030 D24 0.14817 -0.00000 -0.00034 0.00000 -0.00034 0.14783 D25 -1.92894 -0.00000 -0.00034 0.00000 -0.00034 -1.92928 D26 -0.00523 -0.00000 0.00002 0.00000 0.00002 -0.00521 D27 -3.13516 -0.00000 0.00003 -0.00000 0.00003 -3.13513 D28 -0.00293 -0.00000 -0.00007 -0.00000 -0.00007 -0.00300 D29 -3.13760 -0.00000 -0.00001 -0.00000 -0.00001 -3.13761 D30 1.20419 -0.00000 0.00005 -0.00000 0.00005 1.20424 D31 -1.29892 0.00000 0.00020 -0.00000 0.00019 -1.29873 D32 -2.60251 -0.00000 0.00002 -0.00000 0.00002 -2.60249 D33 -2.97059 -0.00000 0.00008 -0.00000 0.00008 -2.97051 D34 0.80948 0.00000 0.00023 -0.00001 0.00022 0.80971 D35 -0.49410 -0.00000 0.00004 -0.00000 0.00004 -0.49406 D36 -0.86800 -0.00000 0.00010 -0.00000 0.00010 -0.86790 D37 2.91207 0.00001 0.00025 -0.00001 0.00024 2.91232 D38 1.60849 -0.00000 0.00006 -0.00000 0.00006 1.60855 D39 -0.04123 0.00000 0.00001 0.00000 0.00001 -0.04122 D40 -2.56074 0.00000 -0.00019 0.00000 -0.00019 -2.56093 D41 2.45247 -0.00000 -0.00013 0.00000 -0.00012 2.45235 D42 -0.06704 -0.00000 -0.00032 0.00000 -0.00032 -0.06736 D43 0.07407 0.00000 0.00006 0.00000 0.00006 0.07413 D44 2.66725 0.00001 0.00020 -0.00000 0.00020 2.66745 D45 -2.39459 0.00000 0.00010 -0.00000 0.00010 -2.39449 D46 0.19859 0.00001 0.00025 -0.00001 0.00024 0.19883 D47 -2.87577 0.00000 -0.00013 -0.00000 -0.00014 -2.87591 D48 0.28058 0.00000 -0.00014 -0.00000 -0.00014 0.28043 D49 -0.28709 -0.00000 0.00002 0.00000 0.00002 -0.28707 D50 2.86926 0.00000 0.00001 0.00000 0.00001 2.86927 D51 2.29143 -0.00001 -0.00019 0.00000 -0.00018 2.29125 D52 -0.83540 -0.00000 -0.00019 0.00000 -0.00019 -0.83560 D53 0.07326 0.00000 0.00003 -0.00000 0.00003 0.07329 D54 3.07221 0.00000 0.00013 0.00000 0.00013 3.07234 D55 -2.47328 -0.00000 -0.00017 -0.00000 -0.00017 -2.47345 D56 0.52567 -0.00000 -0.00007 0.00000 -0.00007 0.52560 D57 1.24227 -0.00000 -0.00005 0.00000 -0.00005 1.24222 D58 -2.04197 0.00000 0.00005 0.00000 0.00005 -2.04192 D59 -0.20293 -0.00000 0.00005 -0.00000 0.00005 -0.20288 D60 -2.55646 -0.00000 0.00006 0.00000 0.00006 -2.55640 D61 2.32300 -0.00000 -0.00009 -0.00000 -0.00010 2.32290 D62 -0.03053 -0.00000 -0.00008 -0.00000 -0.00009 -0.03062 D63 3.13488 0.00000 -0.00000 -0.00000 -0.00000 3.13487 D64 -0.20870 -0.00000 -0.00001 0.00000 -0.00001 -0.20872 D65 -0.02158 0.00000 0.00001 0.00000 0.00001 -0.02157 D66 2.91803 -0.00000 -0.00001 0.00000 -0.00000 2.91802 D67 -2.83062 0.00000 0.00007 -0.00000 0.00007 -2.83055 D68 0.51539 0.00000 0.00004 -0.00000 0.00004 0.51542 D69 0.50878 0.00000 0.00009 -0.00000 0.00009 0.50887 D70 -2.42839 0.00000 0.00006 -0.00000 0.00005 -2.42834 D71 -0.27308 -0.00000 -0.00016 0.00001 -0.00015 -0.27323 D72 2.64866 0.00000 -0.00010 0.00001 -0.00010 2.64857 D73 2.73932 0.00000 0.00025 -0.00000 0.00025 2.73958 D74 -0.25372 0.00000 0.00015 -0.00000 0.00015 -0.25357 D75 -0.12350 0.00000 -0.00025 -0.00001 -0.00026 -0.12376 D76 3.00501 0.00000 -0.00027 -0.00001 -0.00028 3.00474 D77 1.19536 -0.00000 -0.00031 -0.00001 -0.00032 1.19504 D78 -1.95932 -0.00000 -0.00033 -0.00001 -0.00033 -1.95965 D79 -2.73912 -0.00000 -0.00037 -0.00001 -0.00038 -2.73950 D80 0.38939 -0.00000 -0.00038 -0.00001 -0.00039 0.38900 D81 0.00969 0.00000 0.00009 0.00000 0.00009 0.00978 D82 -3.13944 0.00000 0.00002 -0.00000 0.00002 -3.13942 D83 -3.12767 -0.00000 0.00024 0.00000 0.00024 -3.12743 D84 0.00639 0.00000 0.00017 -0.00000 0.00017 0.00656 D85 -3.02375 0.00000 0.00200 -0.00000 0.00200 -3.02175 D86 0.11882 0.00000 0.00198 -0.00000 0.00198 0.12079 D87 0.12569 0.00000 0.00207 0.00000 0.00207 0.12776 D88 -3.01493 0.00000 0.00205 0.00000 0.00205 -3.01288 D89 -3.13377 -0.00000 0.00008 0.00000 0.00008 -3.13370 D90 0.01624 0.00000 0.00023 0.00000 0.00023 0.01647 D91 0.00685 -0.00000 0.00010 0.00000 0.00010 0.00695 D92 -3.12632 0.00000 0.00025 0.00000 0.00025 -3.12607 D93 3.13524 -0.00000 -0.00006 -0.00000 -0.00006 3.13518 D94 -0.00499 0.00000 -0.00005 -0.00000 -0.00005 -0.00504 D95 -0.00540 -0.00000 -0.00008 0.00000 -0.00008 -0.00548 D96 3.13756 0.00000 -0.00007 0.00000 -0.00007 3.13749 D97 -0.00353 0.00000 -0.00005 -0.00000 -0.00005 -0.00358 D98 -3.14102 0.00000 0.00003 -0.00000 0.00003 -3.14099 D99 3.12976 -0.00000 -0.00020 -0.00000 -0.00020 3.12956 D100 -0.00773 -0.00000 -0.00012 -0.00000 -0.00012 -0.00786 D101 -0.00131 -0.00000 -0.00002 0.00000 -0.00002 -0.00133 D102 -3.14060 -0.00000 0.00002 0.00000 0.00002 -3.14059 D103 3.13620 -0.00000 -0.00009 0.00000 -0.00009 3.13611 D104 -0.00309 -0.00000 -0.00006 0.00000 -0.00006 -0.00315 D105 0.00274 0.00000 0.00003 0.00000 0.00003 0.00277 D106 -3.14016 -0.00000 0.00002 0.00000 0.00002 -3.14014 D107 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00087 0.00000 -0.00001 -0.00000 -0.00001 -0.00089 D109 0.00066 0.00000 0.00002 -0.00000 0.00002 0.00068 D110 3.14087 -0.00000 0.00001 -0.00000 0.00001 3.14088 D111 -3.13961 0.00000 0.00003 -0.00000 0.00003 -3.13959 D112 0.00060 0.00000 0.00002 -0.00000 0.00002 0.00061 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.006416 0.000006 NO RMS Displacement 0.001105 0.000004 NO Predicted change in Energy=-1.578843D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618154 5.312576 7.284439 2 9 0 -1.113999 7.942123 3.832655 3 9 0 3.890591 9.618383 3.870326 4 8 0 3.106236 5.627726 4.901541 5 1 0 3.255446 5.388006 3.965260 6 7 0 5.272880 7.439843 0.955609 7 7 0 4.363250 6.039329 2.465090 8 7 0 4.956401 7.080647 3.087578 9 7 0 2.048759 7.544103 8.478211 10 7 0 -0.372965 9.400913 15.457640 11 6 0 4.576190 6.301036 1.187990 12 6 0 5.490135 7.904719 2.173818 13 6 0 4.935436 7.172740 4.539287 14 6 0 3.532510 6.929899 5.061228 15 6 0 2.417091 8.010120 4.922030 16 6 0 1.059378 7.519461 4.584781 17 6 0 0.115833 8.375074 4.148281 18 6 0 0.349402 9.805983 4.257593 19 6 0 1.638405 10.186025 4.202743 20 6 0 2.662348 9.349262 4.360367 21 6 0 3.065484 7.581999 6.293762 22 6 0 2.282586 6.923112 7.359871 23 6 0 0.985134 5.532045 8.862346 24 6 0 1.313429 6.768394 9.347573 25 6 0 0.950697 7.317983 10.667569 26 6 0 0.329337 6.523603 11.640408 27 6 0 -0.014694 7.054622 12.873200 28 6 0 0.265951 8.398126 13.149925 29 6 0 0.891205 9.200909 12.189860 30 6 0 1.229527 8.659359 10.958750 31 6 0 -0.087963 8.953657 14.428280 32 1 0 4.216047 5.648216 0.406187 33 1 0 6.011111 8.812973 2.439961 34 1 0 0.827475 6.468504 4.705289 35 1 0 -0.477385 10.443494 4.565457 36 1 0 3.693283 8.374088 6.689693 37 1 0 0.411255 4.748226 9.334519 38 1 0 0.117323 5.478772 11.441307 39 1 0 -0.494786 6.436577 13.623362 40 1 0 1.106770 10.240141 12.411410 41 1 0 1.713459 9.271402 10.207066 42 1 0 5.320197 8.149264 4.822479 43 1 0 5.578077 6.392565 4.956257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127766 0.000000 3 F 5.946436 5.277991 0.000000 4 O 2.826996 4.930450 4.195707 0.000000 5 H 3.701805 5.062919 4.278845 0.977932 0.000000 6 N 7.611595 7.022956 3.892600 4.852680 4.163902 7 N 5.593733 5.957442 3.873980 2.772327 1.975339 8 N 5.646556 6.176329 2.861599 2.970614 2.555114 9 N 2.567142 5.634061 5.378437 4.193247 5.145053 10 N 9.353089 11.739568 12.348727 11.737674 12.702109 11 C 6.847899 6.485806 4.320852 4.050256 3.207993 12 C 6.915915 6.809386 2.893670 4.278802 3.812734 13 C 4.690461 6.138970 2.742331 2.421625 2.517370 14 C 3.350097 4.911622 2.962165 1.379443 1.911895 15 C 3.673693 3.695939 2.421527 2.480149 2.914400 16 C 3.531391 2.338356 3.596065 2.805106 3.122438 17 C 4.633718 1.341475 3.983952 4.130112 4.337423 18 C 5.564371 2.407507 3.567239 5.047042 5.296138 19 C 5.766087 3.570405 2.346286 4.839518 5.068748 20 C 5.092678 4.064397 1.349499 3.786784 4.024851 21 C 2.868184 4.863621 3.271194 2.399817 3.204935 22 C 1.743841 5.001642 4.693303 2.898242 3.850505 23 C 1.714256 5.959247 7.075317 4.494019 5.399677 24 C 2.543381 6.138760 6.690624 4.927726 5.886102 25 C 3.989076 7.167187 7.754827 6.383604 7.345586 26 C 4.701287 8.065756 9.090345 7.343438 8.292140 27 C 6.077431 9.150278 10.142774 8.678916 9.634460 28 C 6.764096 9.429937 10.036832 9.153041 10.117113 29 C 6.301646 8.686096 8.853545 8.413893 9.368666 30 C 4.985233 7.535766 7.631956 7.028699 7.982167 31 C 8.197730 10.693139 11.302263 10.584114 11.548465 32 H 7.360166 6.738849 5.279053 4.630368 3.695600 33 H 7.417534 7.311989 2.681648 4.964219 4.653023 34 H 2.934852 2.588892 4.472313 2.436837 2.758653 35 H 6.173368 2.683120 4.499248 6.012230 6.312862 36 H 3.746029 5.608852 3.088047 3.329357 4.065824 37 H 2.444979 6.542009 8.104419 5.261913 6.109638 38 H 4.422632 8.091714 9.417733 7.191963 8.108473 39 H 6.775681 9.925122 11.156933 9.470574 10.413582 40 H 7.129393 9.154656 9.004797 9.037166 9.974842 41 H 4.921700 7.098916 6.709290 6.585195 7.511233 42 H 5.273818 6.513182 2.260239 3.356490 3.552825 43 H 4.718876 6.960423 3.799047 2.588044 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185070 6.616558 6.142319 0.000000 10 N 15.685352 14.231596 13.667633 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418374 12 C 1.321871 2.198724 1.341240 7.191556 14.597070 13 C 3.609427 2.431936 1.454778 4.897543 12.343188 14 C 4.488323 2.867609 2.438337 3.775517 11.377347 15 C 4.920695 3.702446 3.267602 3.605449 10.987165 16 C 5.561549 4.195170 4.197732 4.017247 11.127018 17 C 6.137015 5.131217 5.121691 4.814042 11.366304 18 C 6.382975 5.788932 5.479127 5.081095 11.230625 19 C 5.594176 5.257310 4.679322 5.042595 11.460135 20 C 4.696077 4.176218 3.468325 4.537811 11.505010 21 C 5.778295 4.326980 3.755867 2.409768 9.955302 22 C 7.086851 5.391579 5.042479 1.300380 8.874982 23 C 9.194616 7.252165 7.177539 2.308080 7.765982 24 C 9.303395 7.563169 7.249571 1.377761 6.863454 25 C 10.631007 8.975586 8.576611 2.459708 5.388455 26 C 11.808601 10.034612 9.740170 3.741299 4.831501 27 C 13.043613 11.336930 10.975922 4.879894 3.508956 28 C 13.216996 11.684070 11.179753 5.072738 2.596025 29 C 12.186420 10.799160 10.191804 4.226261 3.509489 30 C 10.858120 9.424810 8.850834 2.840425 4.833000 31 C 14.578860 13.092919 12.552501 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176773 33 H 2.152619 3.226325 2.129031 7.332853 14.510757 34 H 5.896205 4.207659 4.476576 4.108940 11.209511 35 H 7.424182 6.873133 6.558879 5.486121 10.942465 36 H 6.020604 4.873113 4.030346 2.567514 9.719343 37 H 10.054170 8.029587 8.069870 3.351359 7.730143 38 H 11.848014 9.945582 9.786085 4.095849 5.635113 39 H 13.955089 12.176427 11.879942 5.845410 3.488080 40 H 12.507339 11.277445 10.570520 4.860661 3.489045 41 H 10.080355 8.798061 8.124234 2.466765 5.651412 42 H 3.931692 3.305277 2.069823 4.942965 12.127875 43 H 4.146701 2.794011 2.086120 5.117253 12.439618 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060383 3.622114 1.516442 0.000000 15 C 4.639583 4.124000 2.681372 1.558978 0.000000 16 C 5.038920 5.058930 3.891800 2.586690 1.482521 17 C 5.741057 5.744812 4.982676 3.820429 2.455131 18 C 6.290696 5.863793 5.295756 4.364615 2.818145 19 C 5.728216 4.914949 4.479236 3.863546 2.420390 20 C 4.797754 3.855396 3.152172 2.664903 1.472724 21 C 5.476496 4.791349 2.596612 1.470540 1.576499 22 C 6.613601 6.176332 3.880158 2.616508 2.672592 23 C 8.507806 8.406011 6.081579 4.784518 4.870057 24 C 8.800161 8.378477 6.033410 4.829405 4.727091 25 C 10.200040 9.648553 7.311298 6.184451 5.969974 26 C 11.284429 10.870034 8.489018 7.328778 7.190623 27 C 12.577291 12.062446 9.693907 8.580508 8.369449 28 C 12.886576 12.165956 9.871613 8.846079 8.513296 29 C 11.959495 11.097359 8.888225 7.934190 7.521148 30 C 10.593847 9.792717 7.559980 6.563195 6.186583 31 C 14.286217 13.505084 11.233805 10.244271 9.875948 32 H 1.080321 3.136817 4.463654 4.876406 5.404412 33 H 3.152182 1.080358 2.873084 4.069457 4.440971 34 H 5.143180 5.496495 4.171193 2.767091 2.224958 35 H 7.355669 6.912063 6.324330 5.354475 3.798217 36 H 5.945234 4.882839 2.758700 2.182528 2.210378 37 H 9.280293 9.329207 7.024295 5.723891 5.842379 38 H 11.211072 10.983564 8.586129 7.380696 7.361904 39 H 13.430252 13.002569 10.608943 9.474841 9.309579 40 H 12.390261 11.378769 9.275664 8.418259 7.923430 41 H 9.917763 8.981324 6.849031 5.938958 5.478826 42 H 4.144756 2.665349 1.087123 2.177080 2.908142 43 H 3.900255 3.168014 1.093400 2.117567 3.550983 16 17 18 19 20 16 C 0.000000 17 C 1.346434 0.000000 18 C 2.416465 1.453961 0.000000 19 C 2.755320 2.366587 1.344980 0.000000 20 C 2.442959 2.734732 2.359847 1.331720 0.000000 21 C 2.636093 3.732625 4.058225 3.631785 2.650237 22 C 3.090791 4.137308 4.655349 4.585742 3.876526 23 C 4.717298 5.573231 6.314622 6.618020 6.136123 24 C 4.828336 5.572100 6.005347 6.185070 5.775179 25 C 6.087094 6.656993 6.902137 7.105813 6.843731 26 C 7.162860 7.720459 8.079627 8.393202 8.150232 27 C 8.370639 8.825239 9.051587 9.365642 9.214134 28 C 8.646575 9.002925 9.003476 9.226715 9.159897 29 C 7.790557 8.120973 7.973739 8.082252 8.028694 30 C 6.477329 6.906780 6.855280 6.938409 6.787312 31 C 10.013380 10.298285 10.215704 10.443212 10.444309 32 H 5.561183 6.184721 6.860853 6.453665 5.634470 33 H 5.549152 6.153407 6.028666 4.910523 3.897407 34 H 1.082964 2.109905 3.401139 3.837984 3.432856 35 H 3.303330 2.191873 1.088474 2.162041 3.331266 36 H 3.478289 4.388271 4.375725 3.700075 2.727554 37 H 5.537130 6.335484 7.166582 7.576983 7.139968 38 H 7.215527 7.847089 8.389539 8.767481 8.461534 39 H 9.234934 9.690603 9.989153 10.361319 10.210500 40 H 8.286161 8.528759 8.200416 8.226042 8.248199 41 H 5.925133 6.329667 6.127206 6.074048 5.923710 42 H 4.313667 5.252707 5.269973 4.253006 2.952575 43 H 4.671886 5.866794 6.283199 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587579 2.539605 1.475132 0.000000 26 C 6.098633 4.722053 3.021735 2.507080 1.401264 27 C 7.283861 5.974244 4.405094 3.778344 2.422013 28 C 7.450531 6.306124 5.207204 4.267448 2.792431 29 C 6.489402 5.518432 4.953962 3.764838 2.422049 30 C 5.127724 4.132241 3.772894 2.485695 1.400650 31 C 8.831538 7.726902 6.621071 5.705511 4.230507 32 H 6.302923 7.329212 9.053116 9.467226 10.897091 33 H 5.004378 6.455927 8.790448 8.600211 9.774269 34 H 2.961723 3.061180 4.264146 4.677274 6.023752 35 H 4.871049 5.274399 6.687642 6.291424 7.003144 36 H 1.085495 2.131792 4.486836 3.912325 4.945770 37 H 4.931673 3.482993 1.080118 2.212502 2.944770 38 H 6.293841 4.840723 2.721576 2.734505 2.162378 39 H 8.228642 6.868903 5.067112 4.654258 3.406319 40 H 6.951827 6.156563 5.897187 4.634958 3.406515 41 H 4.471689 3.734286 4.039990 2.676528 2.147024 42 H 2.751399 4.143536 6.477895 6.199796 7.344974 43 H 3.084930 4.113283 6.090414 6.132872 7.408652 26 27 28 29 30 26 C 0.000000 27 C 1.385682 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919753 13.240225 13.622339 12.748770 11.372900 33 H 11.053144 12.175985 12.160687 11.019277 9.770206 34 H 6.953204 8.232105 8.680474 7.967993 6.638318 35 H 8.128424 8.984272 8.856025 7.845291 6.853531 36 H 6.264982 7.329791 7.313123 6.227930 4.937238 37 H 2.911322 4.245369 5.282064 5.311282 4.313311 38 H 1.084556 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393863 2.147683 1.083428 42 H 8.604394 9.719743 9.744418 8.660267 7.392401 43 H 8.499665 9.715729 9.968808 9.065240 7.751010 31 32 33 34 35 31 C 0.000000 32 H 15.035609 0.000000 33 H 13.451331 4.168234 0.000000 34 H 10.077230 5.535121 6.123588 0.000000 35 H 9.982312 7.894461 7.019752 4.186019 0.000000 36 H 8.632465 6.869214 4.860574 3.972652 5.117547 37 H 6.624294 9.746872 9.768085 4.956043 7.481291 38 H 4.586826 11.772940 11.264008 6.845278 8.501733 39 H 2.673777 14.053725 13.154559 9.015621 9.904612 40 H 2.673985 13.224173 11.203534 8.584145 8.006865 41 H 4.600514 10.744656 8.888639 6.237848 6.164524 42 H 11.052902 5.194037 2.567930 4.798254 6.240313 43 H 11.330596 4.807527 3.518187 4.757833 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614240 2.249145 0.000000 39 H 8.328844 4.697406 2.460373 0.000000 40 H 6.550591 6.333414 4.958905 4.301268 0.000000 41 H 4.134826 4.787086 4.295933 4.958191 2.483075 42 H 2.486742 7.484869 8.832344 10.686574 8.928416 43 H 3.237851 6.969151 8.527058 10.583020 9.506615 41 42 43 41 H 0.000000 42 H 6.577350 0.000000 43 H 7.126988 1.780559 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): 0.3272176 0.0637438 0.0618390 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 2865.8980698010 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.001720 0.001236 -0.000811 Rot= 1.000000 -0.000025 0.000009 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 634. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 920 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 634. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2345 1525. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 7 cycles NFock= 7 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 -0.000000102 -0.000000364 -0.000001032 2 9 -0.000000112 0.000001508 0.000000376 3 9 -0.000000161 0.000001416 0.000000770 4 8 -0.000000057 0.000001178 -0.000001291 5 1 -0.000000191 0.000001264 -0.000000893 6 7 -0.000000138 0.000003004 -0.000000324 7 7 -0.000000302 0.000002030 -0.000000963 8 7 -0.000000401 0.000002002 -0.000000348 9 7 0.000000107 -0.000000842 -0.000000118 10 7 0.000000490 -0.000003882 0.000000957 11 6 -0.000000549 0.000002170 -0.000000275 12 6 -0.000000037 0.000001925 0.000000026 13 6 -0.000000119 0.000001119 -0.000000359 14 6 -0.000000393 0.000000207 -0.000000367 15 6 0.000000353 0.000001215 0.000000301 16 6 -0.000000307 0.000001251 0.000000001 17 6 -0.000000145 0.000000979 0.000000461 18 6 0.000000140 0.000001216 0.000001136 19 6 -0.000000104 0.000001770 0.000000964 20 6 -0.000000333 0.000000833 0.000001005 21 6 -0.000000103 0.000000415 -0.000000293 22 6 0.000000135 -0.000000015 -0.000000089 23 6 0.000000259 -0.000000773 -0.000001129 24 6 -0.000000032 -0.000001075 -0.000000148 25 6 0.000000210 -0.000001654 -0.000000101 26 6 0.000000367 -0.000002090 -0.000000634 27 6 0.000000312 -0.000002479 0.000000066 28 6 0.000000354 -0.000002948 0.000000380 29 6 0.000000231 -0.000002393 0.000000944 30 6 0.000000158 -0.000002148 0.000000464 31 6 0.000000379 -0.000003517 0.000000802 32 1 -0.000000374 0.000003008 -0.000001083 33 1 -0.000000260 0.000002070 0.000000428 34 1 -0.000000120 0.000001030 -0.000000504 35 1 -0.000000090 0.000001151 0.000001484 36 1 -0.000000024 0.000000074 0.000000420 37 1 0.000000068 -0.000001089 -0.000001185 38 1 0.000000175 -0.000002083 -0.000000848 39 1 0.000000316 -0.000003058 -0.000000419 40 1 0.000000340 -0.000002567 0.000001294 41 1 0.000000228 -0.000001508 0.000000772 42 1 -0.000000121 0.000000865 0.000000129 43 1 -0.000000048 0.000000786 -0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003882 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000093 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 29 30 DE= -1.63D-08 DEPred=-1.58D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.36D-03 DXMaxT set to 1.50D-01 ITU= 0 -1 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 0 1 0 Eigenvalues --- 0.00027 0.00050 0.00303 0.00814 0.00964 Eigenvalues --- 0.01320 0.01508 0.01536 0.01686 0.01789 Eigenvalues --- 0.01807 0.01879 0.01912 0.02031 0.02078 Eigenvalues --- 0.02096 0.02144 0.02149 0.02179 0.02184 Eigenvalues --- 0.02191 0.02206 0.02214 0.02224 0.02366 Eigenvalues --- 0.02471 0.02492 0.02534 0.02553 0.02598 Eigenvalues --- 0.02994 0.03475 0.04349 0.04619 0.05758 Eigenvalues --- 0.05871 0.06011 0.06630 0.06723 0.06849 Eigenvalues --- 0.08047 0.08596 0.09178 0.10168 0.12609 Eigenvalues --- 0.13041 0.14777 0.15800 0.15868 0.15962 Eigenvalues --- 0.15993 0.16000 0.16006 0.16078 0.16088 Eigenvalues --- 0.16490 0.17145 0.18423 0.19801 0.21044 Eigenvalues --- 0.21999 0.22397 0.22869 0.22936 0.23823 Eigenvalues --- 0.23904 0.24312 0.24490 0.24642 0.24992 Eigenvalues --- 0.25079 0.25565 0.26089 0.27957 0.28232 Eigenvalues --- 0.29827 0.30069 0.30866 0.32113 0.32669 Eigenvalues --- 0.33240 0.33696 0.34331 0.34819 0.34979 Eigenvalues --- 0.35053 0.35248 0.35280 0.35332 0.35432 Eigenvalues --- 0.35441 0.35462 0.35576 0.35705 0.35937 Eigenvalues --- 0.36033 0.36786 0.38424 0.40500 0.42245 Eigenvalues --- 0.42485 0.43353 0.45642 0.45788 0.46564 Eigenvalues --- 0.46707 0.47840 0.48417 0.49318 0.50324 Eigenvalues --- 0.50847 0.51178 0.51899 0.52578 0.54031 Eigenvalues --- 0.55168 0.56622 0.57474 0.58700 0.61895 Eigenvalues --- 0.64561 0.68962 1.29803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-7.74938336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.72759 0.04424 0.22817 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 -0.00000 2.60677 R7 2.56074 0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R9 2.55194 0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 0.00000 -0.00000 0.00000 2.86566 R19 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 0.00001 -0.00000 0.00001 2.94605 R22 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 -0.00000 -0.00000 2.78304 R25 2.97915 0.00000 -0.00000 0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 -0.00000 0.00000 -0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 -0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 -0.00000 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1.79467 -0.00000 -0.00000 0.00000 0.00000 1.79467 A4 1.79475 -0.00000 -0.00000 0.00000 -0.00000 1.79475 A5 1.91189 0.00000 0.00000 -0.00000 0.00000 1.91189 A6 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09724 A7 2.27402 0.00000 -0.00000 0.00000 0.00000 2.27403 A8 1.94955 -0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99894 -0.00000 0.00000 -0.00000 -0.00000 1.99894 A10 2.15931 -0.00000 0.00000 -0.00000 -0.00000 2.15931 A11 2.12493 0.00000 -0.00000 0.00000 0.00000 2.12493 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21672 0.00000 0.00000 0.00000 0.00000 2.21673 A14 2.14195 -0.00000 -0.00000 0.00000 -0.00000 2.14194 A15 1.92480 -0.00000 0.00000 -0.00000 -0.00000 1.92480 A16 1.88779 0.00000 -0.00000 0.00000 0.00000 1.88779 A17 1.90383 0.00000 0.00000 -0.00000 -0.00000 1.90383 A18 1.96234 0.00000 -0.00000 0.00000 0.00000 1.96234 A19 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A20 1.91090 -0.00000 -0.00000 0.00000 0.00000 1.91090 A21 1.97927 -0.00000 0.00000 -0.00000 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0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.264485D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618185 5.312569 7.284451 2 9 0 -1.113998 7.942086 3.832646 3 9 0 3.890581 9.618391 3.870335 4 8 0 3.106247 5.627730 4.901546 5 1 0 3.255460 5.388008 3.965266 6 7 0 5.272860 7.439857 0.955606 7 7 0 4.363254 6.039334 2.465093 8 7 0 4.956396 7.080660 3.087577 9 7 0 2.048761 7.544106 8.478213 10 7 0 -0.372968 9.400918 15.457639 11 6 0 4.576184 6.301042 1.187993 12 6 0 5.490117 7.904736 2.173813 13 6 0 4.935437 7.172753 4.539286 14 6 0 3.532513 6.929904 5.061232 15 6 0 2.417087 8.010121 4.922034 16 6 0 1.059379 7.519449 4.584787 17 6 0 0.115830 8.375050 4.148272 18 6 0 0.349387 9.805961 4.257568 19 6 0 1.638388 10.186017 4.202723 20 6 0 2.662335 9.349261 4.360364 21 6 0 3.065486 7.582004 6.293764 22 6 0 2.282596 6.923113 7.359876 23 6 0 0.985162 5.532036 8.862357 24 6 0 1.313439 6.768392 9.347578 25 6 0 0.950700 7.317983 10.667572 26 6 0 0.329275 6.523623 11.640385 27 6 0 -0.014758 7.054643 12.873176 28 6 0 0.265951 8.398128 13.149926 29 6 0 0.891269 9.200892 12.189887 30 6 0 1.229592 8.659341 10.958778 31 6 0 -0.087965 8.953659 14.428281 32 1 0 4.216044 5.648216 0.406193 33 1 0 6.011084 8.812996 2.439952 34 1 0 0.827482 6.468492 4.705306 35 1 0 -0.477408 10.443469 4.565415 36 1 0 3.693282 8.374098 6.689693 37 1 0 0.411299 4.748209 9.334535 38 1 0 0.117204 5.478807 11.441263 39 1 0 -0.494903 6.436614 13.623317 40 1 0 1.106883 10.240109 12.411456 41 1 0 1.713573 9.271369 10.207114 42 1 0 5.320195 8.149277 4.822478 43 1 0 5.578082 6.392580 4.956253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127782 0.000000 3 F 5.946433 5.277995 0.000000 4 O 2.826993 4.930442 4.195706 0.000000 5 H 3.701804 5.062911 4.278847 0.977932 0.000000 6 N 7.611589 7.022930 3.892603 4.852675 4.163897 7 N 5.593728 5.957428 3.873986 2.772325 1.975335 8 N 5.646552 6.176315 2.861599 2.970613 2.555111 9 N 2.567142 5.634068 5.378429 4.193247 5.145053 10 N 9.353090 11.739582 12.348715 11.737674 12.702109 11 C 6.847893 6.485783 4.320858 4.050252 3.207988 12 C 6.915910 6.809365 2.893668 4.278799 3.812730 13 C 4.690456 6.138964 2.742328 2.421625 2.517367 14 C 3.350094 4.911619 2.962163 1.379442 1.911895 15 C 3.673697 3.695938 2.421526 2.480151 2.914404 16 C 3.531398 2.338355 3.596067 2.805103 3.122438 17 C 4.633733 1.341475 3.983954 4.130106 4.337417 18 C 5.564391 2.407506 3.567238 5.047039 5.296132 19 C 5.766103 3.570407 2.346285 4.839519 5.068747 20 C 5.092683 4.064396 1.349499 3.786783 4.024851 21 C 2.868184 4.863625 3.271186 2.399817 3.204936 22 C 1.743841 5.001651 4.693297 2.898242 3.850506 23 C 1.714255 5.959262 7.075311 4.494016 5.399676 24 C 2.543381 6.138769 6.690616 4.927725 5.886102 25 C 3.989077 7.167196 7.754818 6.383604 7.345586 26 C 4.701287 8.065721 9.090333 7.343442 8.292143 27 C 6.077432 9.150250 10.142762 8.678919 9.634462 28 C 6.764098 9.429950 10.036822 9.153042 10.117113 29 C 6.301648 8.686149 8.853537 8.413890 9.368665 30 C 4.985235 7.535823 7.631950 7.028695 7.982166 31 C 8.197731 10.693152 11.302252 10.584114 11.548465 32 H 7.360161 6.738825 5.279062 4.630364 3.695596 33 H 7.417528 7.311967 2.681639 4.964216 4.653019 34 H 2.934852 2.588891 4.472316 2.436834 2.758656 35 H 6.173395 2.683117 4.499247 6.012230 6.312858 36 H 3.746027 5.608858 3.088036 3.329357 4.065824 37 H 2.444979 6.542031 8.104415 5.261910 6.109636 38 H 4.422631 8.091642 9.417721 7.191972 8.108479 39 H 6.775680 9.925068 11.156919 9.470579 10.413585 40 H 7.129395 9.154737 9.004791 9.037160 9.974839 41 H 4.921702 7.099013 6.709288 6.585187 7.511229 42 H 5.273813 6.513181 2.260235 3.356489 3.552823 43 H 4.718868 6.960416 3.799044 2.588042 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185066 6.616557 6.142318 0.000000 10 N 15.685347 14.231595 13.667631 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815394 15.418371 12 C 1.321871 2.198724 1.341240 7.191554 14.597067 13 C 3.609427 2.431935 1.454778 4.897545 12.343189 14 C 4.488321 2.867608 2.438335 3.775517 11.377345 15 C 4.920690 3.702448 3.267601 3.605446 10.987161 16 C 5.561538 4.195167 4.197727 4.017244 11.127015 17 C 6.136991 5.131205 5.121679 4.814050 11.366315 18 C 6.382946 5.788918 5.479113 5.081112 11.230648 19 C 5.594154 5.257302 4.679313 5.042610 11.460152 20 C 4.696067 4.176218 3.468321 4.537812 11.505010 21 C 5.778290 4.326979 3.755864 2.409769 9.955301 22 C 7.086846 5.391577 5.042476 1.300380 8.874982 23 C 9.194610 7.252161 7.177535 2.308080 7.765984 24 C 9.303391 7.563167 7.249569 1.377761 6.863454 25 C 10.631002 8.975585 8.576610 2.459708 5.388456 26 C 11.808599 10.034615 9.740177 3.741303 4.831501 27 C 13.043611 11.336932 10.975928 4.879896 3.508956 28 C 13.216992 11.684069 11.179753 5.072738 2.596024 29 C 12.186413 10.799155 10.191795 4.226258 3.509488 30 C 10.858113 9.424805 8.850825 2.840421 4.833000 31 C 14.578855 13.092918 12.552500 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570241 16.176769 33 H 2.152619 3.226326 2.129031 7.332849 14.510753 34 H 5.896202 4.207662 4.476576 4.108928 11.209499 35 H 7.424150 6.873119 6.558866 5.486148 10.942503 36 H 6.020601 4.873113 4.030344 2.567516 9.719343 37 H 10.054163 8.029582 8.069864 3.351359 7.730147 38 H 11.848017 9.945590 9.786101 4.095856 5.635113 39 H 13.955089 12.176431 11.879953 5.845414 3.488080 40 H 12.507330 11.277438 10.570506 4.860656 3.489044 41 H 10.080345 8.798053 8.124217 2.466756 5.651412 42 H 3.931694 3.305277 2.069824 4.942966 12.127876 43 H 4.146701 2.794005 2.086120 5.117258 12.439623 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060381 3.622112 1.516442 0.000000 15 C 4.639581 4.123995 2.681374 1.558981 0.000000 16 C 5.038913 5.058920 3.891798 2.586688 1.482520 17 C 5.741038 5.744792 4.982672 3.820428 2.455130 18 C 6.290673 5.863770 5.295754 4.364616 2.818145 19 C 5.728200 4.914929 4.479237 3.863550 2.420393 20 C 4.797749 3.855387 3.152173 2.664904 1.472724 21 C 5.476493 4.791345 2.596612 1.470539 1.576499 22 C 6.613597 6.176328 3.880157 2.616507 2.672592 23 C 8.507801 8.406006 6.081576 4.784515 4.870057 24 C 8.800157 8.378474 6.033411 4.829404 4.727089 25 C 10.200036 9.648551 7.311300 6.184450 5.969971 26 C 11.284426 10.870039 8.489034 7.328783 7.190610 27 C 12.577288 12.062449 9.693921 8.580511 8.369437 28 C 12.886572 12.165953 9.871614 8.846078 8.513293 29 C 11.959491 11.097350 8.888214 7.934185 7.521153 30 C 10.593842 9.792707 7.559967 6.563189 6.186591 31 C 14.286214 13.505081 11.233807 10.244270 9.875944 32 H 1.080321 3.136817 4.463653 4.876405 5.404411 33 H 3.152182 1.080358 2.873085 4.069454 4.440963 34 H 5.143180 5.496491 4.171192 2.767089 2.224957 35 H 7.355643 6.912039 6.324331 5.354479 3.798219 36 H 5.945232 4.882836 2.758701 2.182528 2.210378 37 H 9.280286 9.329201 7.024290 5.723888 5.842381 38 H 11.211072 10.983576 8.586158 7.380706 7.361886 39 H 13.430250 13.002576 10.608964 9.474847 9.309562 40 H 12.390256 11.378754 9.275644 8.418251 7.923442 41 H 9.917758 8.981307 6.849004 5.938948 5.478845 42 H 4.144757 2.665351 1.087123 2.177081 2.908146 43 H 3.900252 3.168016 1.093400 2.117567 3.550986 16 17 18 19 20 16 C 0.000000 17 C 1.346434 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366590 1.344981 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732630 4.058235 3.631796 2.650238 22 C 3.090792 4.137318 4.655365 4.585756 3.876528 23 C 4.717300 5.573245 6.314644 6.618038 6.136127 24 C 4.828335 5.572110 6.005366 6.185086 5.775180 25 C 6.087091 6.657002 6.902157 7.105829 6.843731 26 C 7.162833 7.720434 8.079612 8.393194 8.150221 27 C 8.370616 8.825219 9.051577 9.365637 9.214123 28 C 8.646573 9.002936 9.003499 9.226732 9.159897 29 C 7.790576 8.121016 7.973797 8.082293 8.028706 30 C 6.477352 6.906828 6.855341 6.938453 6.787327 31 C 10.013378 10.298296 10.215727 10.443229 10.444309 32 H 5.561177 6.184701 6.860829 6.453649 5.634467 33 H 5.549140 6.153386 6.028641 4.910500 3.897394 34 H 1.082964 2.109905 3.401139 3.837987 3.432856 35 H 3.303330 2.191871 1.088475 2.162041 3.331265 36 H 3.478289 4.388278 4.375739 3.700089 2.727557 37 H 5.537137 6.335504 7.166609 7.577004 7.139973 38 H 7.215482 7.847034 8.389496 8.767456 8.461515 39 H 9.234899 9.690563 9.989123 10.361300 10.210483 40 H 8.286194 8.528825 8.200498 8.226100 8.248220 41 H 5.925179 6.329750 6.127306 6.074120 5.923740 42 H 4.313668 5.252708 5.269977 4.253011 2.952580 43 H 4.671884 5.866789 6.283199 5.520794 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613505 2.216791 1.368131 0.000000 25 C 4.865411 3.587579 2.539606 1.475132 0.000000 26 C 6.098637 4.722055 3.021733 2.507080 1.401264 27 C 7.283864 5.974245 4.405093 3.778344 2.422013 28 C 7.450532 6.306124 5.207206 4.267449 2.792432 29 C 6.489398 5.518430 4.953966 3.764838 2.422049 30 C 5.127720 4.132239 3.772898 2.485695 1.400650 31 C 8.831538 7.726902 6.621073 5.705512 4.230507 32 H 6.302921 7.329209 9.053111 9.467222 10.897087 33 H 5.004373 6.455923 8.790442 8.600208 9.774266 34 H 2.961717 3.061173 4.264139 4.677263 6.023739 35 H 4.871065 5.274424 6.687675 6.291455 7.003176 36 H 1.085495 2.131792 4.486835 3.912326 4.945771 37 H 4.931672 3.482992 1.080118 2.212502 2.944771 38 H 6.293850 4.840729 2.721570 2.734506 2.162378 39 H 8.228648 6.868906 5.067109 4.654258 3.406319 40 H 6.951821 6.156560 5.897192 4.634958 3.406515 41 H 4.471681 3.734281 4.039995 2.676527 2.147024 42 H 2.751398 4.143535 6.477892 6.199796 7.344976 43 H 3.084932 4.113284 6.090410 6.132875 7.408657 26 27 28 29 30 26 C 0.000000 27 C 1.385682 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721764 2.455600 1.438076 2.455693 3.722906 32 H 11.919748 13.240219 13.622335 12.748768 11.372898 33 H 11.053151 12.175990 12.160683 11.019265 9.770193 34 H 6.953169 8.232074 8.680462 7.968001 6.638329 35 H 8.128415 8.984269 8.856062 7.845371 6.853616 36 H 6.264994 7.329801 7.313125 6.227921 4.937228 37 H 2.911316 4.245367 5.282068 5.311289 4.313318 38 H 1.084556 2.133318 3.385866 3.874729 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604411 9.719758 9.744420 8.660254 7.392386 43 H 8.499692 9.715753 9.968814 9.065225 7.750992 31 32 33 34 35 31 C 0.000000 32 H 15.035605 0.000000 33 H 13.451327 4.168234 0.000000 34 H 10.077218 5.535123 6.123582 0.000000 35 H 9.982350 7.894434 7.019727 4.186018 0.000000 36 H 8.632465 6.869213 4.860570 3.972648 5.117569 37 H 6.624298 9.746866 9.768078 4.956041 7.481330 38 H 4.586825 11.772934 11.264024 6.845224 8.501689 39 H 2.673777 14.053718 13.154570 9.015577 9.904584 40 H 2.673985 13.224172 11.203515 8.584166 8.006978 41 H 4.600514 10.744657 8.888616 6.237881 6.164656 42 H 11.052904 5.194038 2.567933 4.798254 6.240321 43 H 11.330602 4.807522 3.518192 4.757830 7.295987 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614261 2.249126 0.000000 39 H 8.328858 4.697400 2.460372 0.000000 40 H 6.550575 6.333423 4.958905 4.301268 0.000000 41 H 4.134802 4.787095 4.295933 4.958190 2.483075 42 H 2.486742 7.484864 8.832375 10.686597 8.928392 43 H 3.237854 6.969143 8.527105 10.583057 9.506586 41 42 43 41 H 0.000000 42 H 6.577318 0.000000 43 H 7.126948 1.780559 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): 0.3272176 0.0637437 0.0618390 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 2865.8981446174 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000057 -0.000038 0.000025 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2460 1744. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1794 1302. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000105 -0.000000268 -0.000000986 2 9 -0.000000188 0.000001448 0.000000355 3 9 -0.000000146 0.000001330 0.000000884 4 8 -0.000000131 0.000000963 -0.000001073 5 1 -0.000000184 0.000001308 -0.000000972 6 7 -0.000000228 0.000002811 -0.000000428 7 7 -0.000000277 0.000002085 -0.000000966 8 7 -0.000000340 0.000001903 -0.000000446 9 7 0.000000183 -0.000000856 -0.000000092 10 7 0.000000465 -0.000003938 0.000000934 11 6 -0.000000403 0.000002411 -0.000000478 12 6 -0.000000104 0.000001908 0.000000112 13 6 -0.000000238 0.000001036 -0.000000213 14 6 -0.000000227 0.000000808 -0.000000553 15 6 0.000000359 0.000000690 0.000000202 16 6 -0.000000400 0.000001232 0.000000025 17 6 -0.000000037 0.000001287 0.000000411 18 6 -0.000000070 0.000001228 0.000001118 19 6 -0.000000119 0.000001289 0.000001207 20 6 -0.000000071 0.000001326 0.000000751 21 6 -0.000000184 0.000000316 0.000000043 22 6 0.000000007 -0.000000051 -0.000000164 23 6 0.000000144 -0.000000808 -0.000001028 24 6 0.000000056 -0.000001106 -0.000000300 25 6 0.000000228 -0.000001652 -0.000000056 26 6 0.000000244 -0.000002134 -0.000000543 27 6 0.000000306 -0.000002545 0.000000025 28 6 0.000000335 -0.000003061 0.000000293 29 6 0.000000266 -0.000002350 0.000000903 30 6 0.000000220 -0.000002046 0.000000514 31 6 0.000000405 -0.000003343 0.000000919 32 1 -0.000000358 0.000003031 -0.000001049 33 1 -0.000000255 0.000002032 0.000000392 34 1 -0.000000102 0.000001002 -0.000000484 35 1 -0.000000017 0.000001144 0.000001519 36 1 0.000000018 0.000000109 0.000000320 37 1 0.000000053 -0.000001106 -0.000001222 38 1 0.000000198 -0.000002091 -0.000000848 39 1 0.000000351 -0.000003078 -0.000000415 40 1 0.000000312 -0.000002547 0.000001263 41 1 0.000000185 -0.000001484 0.000000771 42 1 -0.000000110 0.000000946 0.000000095 43 1 -0.000000040 0.000000820 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003938 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000049 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 29 31 DE= 4.59D-11 DEPred=-3.26D-12 R=-1.41D+01 Trust test=-1.41D+01 RLast= 1.57D-04 DXMaxT set to 7.50D-02 ITU= -1 0 -1 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 0 1 0 Eigenvalues --- 0.00037 0.00070 0.00229 0.00845 0.00939 Eigenvalues --- 0.01283 0.01508 0.01520 0.01660 0.01766 Eigenvalues --- 0.01790 0.01875 0.01893 0.02037 0.02077 Eigenvalues --- 0.02096 0.02144 0.02149 0.02178 0.02183 Eigenvalues --- 0.02190 0.02206 0.02213 0.02233 0.02364 Eigenvalues --- 0.02461 0.02486 0.02526 0.02560 0.02602 Eigenvalues --- 0.02946 0.03482 0.04357 0.04646 0.05763 Eigenvalues --- 0.05866 0.06014 0.06569 0.06708 0.06847 Eigenvalues --- 0.08030 0.08570 0.09171 0.10202 0.12542 Eigenvalues --- 0.13025 0.14224 0.15790 0.15865 0.15962 Eigenvalues --- 0.15993 0.16000 0.16005 0.16026 0.16085 Eigenvalues --- 0.16452 0.17047 0.18302 0.19642 0.21044 Eigenvalues --- 0.22004 0.22274 0.22689 0.22893 0.23821 Eigenvalues --- 0.23919 0.24322 0.24460 0.24644 0.24988 Eigenvalues --- 0.25047 0.25557 0.26096 0.27882 0.28213 Eigenvalues --- 0.29644 0.30082 0.31060 0.32152 0.32638 Eigenvalues --- 0.33318 0.34003 0.34289 0.34804 0.34983 Eigenvalues --- 0.35051 0.35247 0.35281 0.35338 0.35431 Eigenvalues --- 0.35443 0.35471 0.35568 0.35704 0.35939 Eigenvalues --- 0.36035 0.37198 0.38325 0.40566 0.42281 Eigenvalues --- 0.42496 0.43939 0.45756 0.45847 0.46508 Eigenvalues --- 0.46618 0.47770 0.48288 0.49024 0.50098 Eigenvalues --- 0.50823 0.51226 0.51809 0.52585 0.54035 Eigenvalues --- 0.55115 0.56479 0.56998 0.58586 0.61653 Eigenvalues --- 0.64554 0.68904 1.29803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.41083254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.70633331D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00014556 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 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 -0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 -0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94605 -0.00000 0.00000 -0.00001 -0.00001 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78304 0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 0.00000 -0.00000 -0.00000 2.51659 R32 2.79248 -0.00000 0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 -0.00000 0.00000 -0.00000 -0.00000 2.58539 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78759 -0.00000 0.00000 -0.00000 -0.00000 2.78759 R37 2.64801 -0.00000 0.00000 -0.00000 -0.00000 2.64800 R38 2.64685 -0.00000 0.00000 -0.00000 -0.00000 2.64685 R39 2.61856 0.00000 0.00000 0.00000 0.00000 2.61856 R40 2.04951 0.00000 0.00000 0.00000 0.00000 2.04952 R41 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 -0.00000 0.00000 0.00000 0.00000 2.64368 R44 2.71757 0.00000 0.00000 0.00000 0.00000 2.71757 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A1 1.55344 -0.00000 0.00000 0.00000 0.00000 1.55344 A2 1.87034 0.00000 0.00000 -0.00000 -0.00000 1.87034 A3 1.79467 -0.00000 0.00000 -0.00000 -0.00000 1.79467 A4 1.79475 0.00000 0.00000 0.00000 0.00000 1.79475 A5 1.91189 -0.00000 0.00000 0.00000 0.00000 1.91189 A6 2.09724 0.00000 0.00000 0.00000 0.00000 2.09725 A7 2.27403 -0.00000 0.00000 -0.00000 -0.00000 2.27402 A8 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99894 0.00000 0.00000 -0.00000 -0.00000 1.99894 A10 2.15931 -0.00000 0.00000 -0.00000 -0.00000 2.15931 A11 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21673 -0.00000 0.00000 0.00000 0.00000 2.21673 A14 2.14194 -0.00000 0.00000 -0.00000 -0.00000 2.14194 A15 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A16 1.88779 -0.00000 0.00000 -0.00000 -0.00000 1.88779 A17 1.90383 -0.00000 0.00000 -0.00000 -0.00000 1.90383 A18 1.96234 0.00000 0.00000 -0.00000 -0.00000 1.96234 A19 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A20 1.91090 0.00000 0.00000 -0.00000 -0.00000 1.91090 A21 1.97927 0.00000 0.00000 0.00000 0.00000 1.97927 A22 2.00717 0.00000 0.00000 0.00000 0.00000 2.00717 A23 2.00148 0.00000 0.00000 -0.00000 -0.00000 2.00148 A24 2.11791 -0.00000 0.00000 0.00000 0.00000 2.11792 A25 2.10747 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.18367 A45 2.03266 0.00000 0.00000 -0.00000 -0.00000 2.03266 A46 2.13050 0.00000 0.00000 0.00001 0.00001 2.13051 A47 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93594 A48 1.94832 -0.00000 0.00000 -0.00000 -0.00000 1.94832 A49 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A50 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A51 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A52 1.93215 0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.10095 -0.00000 0.00000 0.00000 0.00000 2.10096 A54 2.25007 -0.00000 0.00000 -0.00000 -0.00000 2.25007 A55 1.99661 -0.00000 0.00000 0.00000 0.00000 1.99662 A56 2.07843 -0.00000 0.00000 0.00000 0.00000 2.07843 A57 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20811 A58 2.11656 0.00000 0.00000 -0.00000 -0.00000 2.11656 A59 2.08734 -0.00000 0.00000 -0.00000 -0.00000 2.08734 A60 2.07928 -0.00000 0.00000 0.00000 0.00000 2.07929 A61 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A62 2.10061 0.00000 0.00000 -0.00000 -0.00000 2.10061 A63 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A64 2.08724 0.00000 0.00000 -0.00000 -0.00000 2.08724 A65 2.10262 -0.00000 0.00000 0.00000 0.00000 2.10262 A66 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A67 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09970 A68 2.09098 0.00000 0.00000 -0.00000 -0.00000 2.09098 A69 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A70 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A71 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 2.10591 0.00000 0.00000 -0.00000 -0.00000 2.10591 A74 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A75 2.09932 -0.00000 0.00000 0.00000 0.00000 2.09932 A76 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00907 -0.00000 0.00000 0.00000 0.00000 0.00907 D2 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D3 -0.01021 0.00000 0.00000 -0.00000 -0.00000 -0.01022 D4 3.12743 0.00000 0.00000 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2.45235 0.00000 0.00000 0.00000 0.00000 2.45235 D42 -0.06736 0.00000 0.00000 0.00000 0.00000 -0.06735 D43 0.07413 0.00000 0.00000 0.00001 0.00001 0.07414 D44 2.66745 0.00000 0.00000 -0.00000 -0.00000 2.66745 D45 -2.39449 0.00000 0.00000 0.00001 0.00001 -2.39448 D46 0.19883 0.00000 0.00000 0.00000 0.00000 0.19883 D47 -2.87589 0.00000 0.00000 -0.00001 -0.00001 -2.87591 D48 0.28044 0.00000 0.00000 -0.00001 -0.00001 0.28043 D49 -0.28706 0.00000 0.00000 -0.00001 -0.00001 -0.28707 D50 2.86927 -0.00000 0.00000 -0.00001 -0.00001 2.86926 D51 2.29127 -0.00000 0.00000 -0.00002 -0.00002 2.29125 D52 -0.83558 -0.00000 0.00000 -0.00002 -0.00002 -0.83560 D53 0.07327 -0.00000 0.00000 0.00002 0.00002 0.07329 D54 3.07233 -0.00000 0.00000 0.00001 0.00001 3.07234 D55 -2.47346 -0.00000 0.00000 0.00001 0.00001 -2.47345 D56 0.52559 -0.00000 0.00000 0.00001 0.00001 0.52560 D57 1.24220 0.00000 0.00000 0.00002 0.00002 1.24222 D58 -2.04193 0.00000 0.00000 0.00002 0.00002 -2.04192 D59 -0.20288 0.00000 0.00000 0.00001 0.00001 -0.20287 D60 -2.55640 0.00000 0.00000 0.00000 0.00000 -2.55640 D61 2.32291 -0.00000 0.00000 -0.00000 -0.00000 2.32291 D62 -0.03061 -0.00000 0.00000 -0.00000 -0.00000 -0.03062 D63 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D64 -0.20872 -0.00000 0.00000 0.00000 0.00000 -0.20872 D65 -0.02157 0.00000 0.00000 0.00000 0.00000 -0.02157 D66 2.91802 -0.00000 0.00000 0.00000 0.00000 2.91803 D67 -2.83055 -0.00000 0.00000 0.00001 0.00001 -2.83055 D68 0.51542 0.00000 0.00000 0.00001 0.00001 0.51543 D69 0.50887 0.00000 0.00000 0.00000 0.00000 0.50887 D70 -2.42835 0.00000 0.00000 0.00001 0.00001 -2.42834 D71 -0.27323 -0.00000 0.00000 -0.00000 -0.00000 -0.27323 D72 2.64857 -0.00000 0.00000 -0.00001 -0.00001 2.64856 D73 2.73958 0.00000 0.00000 -0.00001 -0.00001 2.73958 D74 -0.25356 0.00000 0.00000 -0.00000 -0.00000 -0.25356 D75 -0.12375 0.00000 0.00000 -0.00004 -0.00004 -0.12379 D76 3.00474 -0.00000 0.00000 -0.00004 -0.00004 3.00470 D77 1.19505 0.00000 0.00000 -0.00004 -0.00004 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0.00000 0.00000 -0.00001 -0.00001 3.13748 D97 -0.00357 0.00000 0.00000 -0.00001 -0.00001 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12957 -0.00000 0.00000 -0.00003 -0.00003 3.12954 D100 -0.00785 -0.00000 0.00000 -0.00002 -0.00002 -0.00787 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14058 D103 3.13611 -0.00000 0.00000 -0.00001 -0.00001 3.13610 D104 -0.00314 -0.00000 0.00000 -0.00001 -0.00001 -0.00315 D105 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13958 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000854 0.000006 NO RMS Displacement 0.000146 0.000004 NO Predicted change in Energy=-5.987003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618045 5.312615 7.284402 2 9 0 -1.113989 7.942202 3.832582 3 9 0 3.890629 9.618373 3.870331 4 8 0 3.106185 5.627730 4.901533 5 1 0 3.255409 5.388007 3.965255 6 7 0 5.272944 7.439802 0.955640 7 7 0 4.363245 6.039314 2.465104 8 7 0 4.956409 7.080619 3.087604 9 7 0 2.048736 7.544106 8.478209 10 7 0 -0.372899 9.400871 15.457682 11 6 0 4.576219 6.301013 1.188009 12 6 0 5.490185 7.904674 2.173853 13 6 0 4.935421 7.172711 4.539312 14 6 0 3.532481 6.929894 5.061228 15 6 0 2.417086 8.010136 4.922015 16 6 0 1.059369 7.519502 4.584743 17 6 0 0.115846 8.375131 4.148229 18 6 0 0.349438 9.806037 4.257547 19 6 0 1.638449 10.186055 4.202716 20 6 0 2.662375 9.349274 4.360355 21 6 0 3.065450 7.582003 6.293756 22 6 0 2.282532 6.923126 7.359857 23 6 0 0.985045 5.532078 8.862318 24 6 0 1.313389 6.768406 9.347565 25 6 0 0.950686 7.317982 10.667574 26 6 0 0.329510 6.523544 11.640481 27 6 0 -0.014504 7.054553 12.873284 28 6 0 0.265980 8.398102 13.149949 29 6 0 0.891057 9.200943 12.189816 30 6 0 1.229361 8.659403 10.958696 31 6 0 -0.087914 8.953622 14.428315 32 1 0 4.216076 5.648201 0.406199 33 1 0 6.011178 8.812916 2.440006 34 1 0 0.827445 6.468549 4.705243 35 1 0 -0.477342 10.443562 4.565400 36 1 0 3.693258 8.374080 6.689697 37 1 0 0.411129 4.748279 9.334479 38 1 0 0.117640 5.478674 11.441431 39 1 0 -0.494452 6.436463 13.623501 40 1 0 1.106498 10.240210 12.411321 41 1 0 1.713157 9.271489 10.206959 42 1 0 5.320194 8.149227 4.822512 43 1 0 5.578040 6.392523 4.956291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127749 0.000000 3 F 5.946434 5.277990 0.000000 4 O 2.826999 4.930447 4.195707 0.000000 5 H 3.701808 5.062919 4.278845 0.977932 0.000000 6 N 7.611599 7.022970 3.892607 4.852681 4.163904 7 N 5.593733 5.957438 3.873976 2.772325 1.975337 8 N 5.646559 6.176329 2.861598 2.970615 2.555114 9 N 2.567143 5.634107 5.378447 4.193246 5.145054 10 N 9.353085 11.739672 12.348752 11.737670 12.702109 11 C 6.847900 6.485810 4.320852 4.050256 3.207993 12 C 6.915920 6.809398 2.893679 4.278804 3.812737 13 C 4.690465 6.138969 2.742333 2.421626 2.517370 14 C 3.350098 4.911621 2.962166 1.379442 1.911895 15 C 3.673685 3.695939 2.421527 2.480149 2.914402 16 C 3.531378 2.338355 3.596064 2.805105 3.122439 17 C 4.633702 1.341475 3.983951 4.130110 4.337424 18 C 5.564356 2.407507 3.567238 5.047040 5.296139 19 C 5.766076 3.570405 2.346286 4.839517 5.068749 20 C 5.092671 4.064396 1.349499 3.786784 4.024852 21 C 2.868184 4.863622 3.271194 2.399818 3.204936 22 C 1.743842 5.001654 4.693306 2.898243 3.850507 23 C 1.714256 5.959269 7.075321 4.494019 5.399679 24 C 2.543380 6.138811 6.690633 4.927723 5.886102 25 C 3.989075 7.167262 7.754842 6.383601 7.345585 26 C 4.701287 8.065951 9.090367 7.343421 8.292130 27 C 6.077430 9.150469 10.142800 8.678902 9.634452 28 C 6.764093 9.430031 10.036854 9.153037 10.117112 29 C 6.301642 8.686081 8.853559 8.413900 9.368673 30 C 4.985228 7.535726 7.631965 7.028708 7.982175 31 C 8.197726 10.693239 11.302288 10.584110 11.548464 32 H 7.360167 6.738852 5.279052 4.630367 3.695600 33 H 7.417539 7.312004 2.681663 4.964222 4.653026 34 H 2.934842 2.588891 4.472311 2.436834 2.758651 35 H 6.173349 2.683121 4.499248 6.012228 6.312863 36 H 3.746031 5.608854 3.088049 3.329357 4.065824 37 H 2.444982 6.542018 8.104422 5.261917 6.109643 38 H 4.422632 8.092000 9.417754 7.191932 8.108453 39 H 6.775681 9.925381 11.156962 9.470553 10.413569 40 H 7.129387 9.154570 9.004808 9.037180 9.974854 41 H 4.921694 7.098764 6.709290 6.585215 7.511248 42 H 5.273820 6.513181 2.260242 3.356490 3.552825 43 H 4.718883 6.960422 3.799049 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616554 6.142313 0.000000 10 N 15.685361 14.231592 13.667624 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815400 15.418381 12 C 1.321871 2.198724 1.341240 7.191557 14.597071 13 C 3.609427 2.431936 1.454778 4.897530 12.343167 14 C 4.488326 2.867606 2.438336 3.775515 11.377345 15 C 4.920705 3.702443 3.267603 3.605466 10.987195 16 C 5.561560 4.195166 4.197733 4.017279 11.127073 17 C 6.137029 5.131213 5.121693 4.814083 11.366387 18 C 6.382990 5.788929 5.479128 5.081135 11.230715 19 C 5.594190 5.257306 4.679324 5.042625 11.460205 20 C 4.696088 4.176215 3.468326 4.537830 11.505052 21 C 5.778298 4.326978 3.755865 2.409768 9.955304 22 C 7.086855 5.391576 5.042477 1.300380 8.874982 23 C 9.194621 7.252163 7.177537 2.308081 7.765977 24 C 9.303400 7.563165 7.249564 1.377761 6.863452 25 C 10.631012 8.975581 8.576602 2.459708 5.388454 26 C 11.808594 10.034592 9.740135 3.741290 4.831502 27 C 13.043610 11.336913 10.975891 4.879887 3.508956 28 C 13.217004 11.684065 11.179744 5.072739 2.596025 29 C 12.186437 10.799167 10.191817 4.226269 3.509488 30 C 10.858136 9.424819 8.850850 2.840436 4.833000 31 C 14.578868 13.092915 12.552492 6.477327 1.157949 32 H 2.151439 2.100885 3.128872 8.570249 16.176785 33 H 2.152620 3.226325 2.129031 7.332852 14.510755 34 H 5.896211 4.207653 4.476575 4.108972 11.209563 35 H 7.424198 6.873130 6.558880 5.486163 10.942574 36 H 6.020605 4.873110 4.030343 2.567506 9.719336 37 H 10.054177 8.029589 8.069872 3.351359 7.730131 38 H 11.847995 9.945548 9.786027 4.095830 5.635116 39 H 13.955080 12.176402 11.879897 5.845400 3.488081 40 H 12.507365 11.277462 10.570550 4.860674 3.489043 41 H 10.080380 8.798082 8.124274 2.466788 5.651412 42 H 3.931693 3.305277 2.069824 4.942948 12.127851 43 H 4.146696 2.794011 2.086120 5.117230 12.439575 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060383 3.622118 1.516442 0.000000 15 C 4.639586 4.124009 2.681372 1.558977 0.000000 16 C 5.038924 5.058940 3.891800 2.586689 1.482521 17 C 5.741062 5.744824 4.982676 3.820429 2.455132 18 C 6.290702 5.863807 5.295756 4.364615 2.818145 19 C 5.728220 4.914962 4.479237 3.863546 2.420390 20 C 4.797758 3.855408 3.152173 2.664903 1.472725 21 C 5.476496 4.791352 2.596610 1.470540 1.576498 22 C 6.613602 6.176335 3.880153 2.616508 2.672596 23 C 8.507809 8.406014 6.081573 4.784517 4.870062 24 C 8.800163 8.378476 6.033396 4.829402 4.727106 25 C 10.200042 9.648552 7.311279 6.184447 5.969996 26 C 11.284424 10.870011 8.488960 7.328759 7.190669 27 C 12.577289 12.062426 9.693854 8.580493 8.369495 28 C 12.886580 12.165955 9.871592 8.846076 8.513323 29 C 11.959506 11.097378 8.888240 7.934201 7.521151 30 C 10.593856 9.792738 7.560002 6.563207 6.186579 31 C 14.286223 13.505085 11.233784 10.244269 9.875977 32 H 1.080321 3.136817 4.463654 4.876406 5.404414 33 H 3.152183 1.080358 2.873084 4.069461 4.440981 34 H 5.143181 5.496502 4.171192 2.767089 2.224958 35 H 7.355675 6.912078 6.324330 5.354473 3.798216 36 H 5.945233 4.882841 2.758697 2.182529 2.210378 37 H 9.280298 9.329212 7.024295 5.723893 5.842381 38 H 11.211058 10.983520 8.586036 7.380661 7.361965 39 H 13.430246 13.002537 10.608867 9.474818 9.309638 40 H 12.390277 11.378804 9.275706 8.418280 7.923419 41 H 9.917778 8.981365 6.849094 5.938986 5.478792 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900253 3.168009 1.093400 2.117567 3.550983 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453962 0.000000 19 C 2.755320 2.366587 1.344980 0.000000 20 C 2.442958 2.734732 2.359847 1.331720 0.000000 21 C 2.636093 3.732626 4.058225 3.631786 2.650237 22 C 3.090801 4.137318 4.655357 4.585748 3.876530 23 C 4.717311 5.573249 6.314637 6.618031 6.136130 24 C 4.828368 5.572143 6.005388 6.185100 5.775197 25 C 6.087138 6.657055 6.902199 7.105860 6.843758 26 C 7.162965 7.720614 8.079782 8.393310 8.150291 27 C 8.370740 8.825390 9.051742 9.365752 9.214194 28 C 8.646627 9.003001 9.003558 9.226777 9.159934 29 C 7.790552 8.120963 7.973731 8.082253 8.028700 30 C 6.477310 6.906750 6.855249 6.938392 6.787308 31 C 10.013434 10.298366 10.215792 10.443280 10.444350 32 H 5.561186 6.184725 6.860857 6.453667 5.634472 33 H 5.549164 6.153423 6.028684 4.910541 3.897422 34 H 1.082964 2.109904 3.401139 3.837983 3.432855 35 H 3.303329 2.191873 1.088474 2.162041 3.331265 36 H 3.478291 4.388273 4.375727 3.700077 2.727555 37 H 5.537137 6.335491 7.166586 7.576986 7.139970 38 H 7.215677 7.847309 8.389754 8.767627 8.461610 39 H 9.235068 9.690804 9.989358 10.361462 10.210578 40 H 8.286120 8.528693 8.200346 8.226001 8.248185 41 H 5.925050 6.329540 6.127069 6.073957 5.923668 42 H 4.313666 5.252707 5.269973 4.253006 2.952576 43 H 4.671886 5.866793 6.283200 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613503 2.216790 1.368130 0.000000 25 C 4.865410 3.587578 2.539603 1.475131 0.000000 26 C 6.098621 4.722045 3.021741 2.507078 1.401264 27 C 7.283852 5.974238 4.405096 3.778343 2.422012 28 C 7.450532 6.306124 5.207199 4.267447 2.792430 29 C 6.489413 5.518438 4.953952 3.764836 2.422048 30 C 5.127737 4.132248 3.772884 2.485694 1.400650 31 C 8.831540 7.726902 6.621066 5.705510 4.230506 32 H 6.302924 7.329214 9.053121 9.467231 10.897098 33 H 5.004383 6.455930 8.790449 8.600209 9.774266 34 H 2.961725 3.061192 4.264164 4.677308 6.023796 35 H 4.871047 5.274406 6.687657 6.291470 7.003216 36 H 1.085495 2.131790 4.486834 3.912317 4.945761 37 H 4.931674 3.482993 1.080119 2.212500 2.944765 38 H 6.293817 4.840707 2.721592 2.734501 2.162377 39 H 8.228628 6.868895 5.067118 4.654257 3.406319 40 H 6.951846 6.156572 5.897175 4.634957 3.406515 41 H 4.471714 3.734299 4.039975 2.676527 2.147025 42 H 2.751395 4.143529 6.477887 6.199779 7.344952 43 H 3.084929 4.113276 6.090404 6.132847 7.408618 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790263 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386856 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919761 13.240235 13.622348 12.748778 11.372906 33 H 11.053113 12.175958 12.160684 11.019301 9.770231 34 H 6.953308 8.232204 8.680523 7.967990 6.638303 35 H 8.128611 8.984461 8.856123 7.845275 6.853488 36 H 6.264946 7.329761 7.313116 6.227949 4.937262 37 H 2.911336 4.245374 5.282053 5.311261 4.313291 38 H 1.084557 2.133321 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408436 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147684 1.083428 42 H 8.604329 9.719683 9.744395 8.660285 7.392426 43 H 8.499566 9.715637 9.968769 9.065258 7.751040 31 32 33 34 35 31 C 0.000000 32 H 15.035620 0.000000 33 H 13.451329 4.168234 0.000000 34 H 10.077282 5.535121 6.123596 0.000000 35 H 9.982418 7.894467 7.019771 4.186019 0.000000 36 H 8.632458 6.869214 4.860576 3.972655 5.117548 37 H 6.624282 9.746880 9.768089 4.956054 7.481293 38 H 4.586827 11.772946 11.263951 6.845429 8.501994 39 H 2.673777 14.053736 13.154516 9.015752 9.904864 40 H 2.673985 13.224181 11.203578 8.584110 8.006771 41 H 4.600515 10.744660 8.888691 6.237776 6.164352 42 H 11.052879 5.194037 2.567932 4.798252 6.240313 43 H 11.330555 4.807525 3.518181 4.757831 7.295982 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614181 2.249191 0.000000 39 H 8.328800 4.697420 2.460376 0.000000 40 H 6.550629 6.333387 4.958905 4.301268 0.000000 41 H 4.134886 4.787058 4.295932 4.958191 2.483075 42 H 2.486737 7.484866 8.832242 10.686491 8.928464 43 H 3.237849 6.969149 8.526905 10.582892 9.506674 41 42 43 41 H 0.000000 42 H 6.577421 0.000000 43 H 7.127081 1.780559 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): 0.3272158 0.0637436 0.0618387 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 2865.8966632527 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000230 0.000156 -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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1794 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1794 1302. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 5 cycles NFock= 5 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 -0.000000006 -0.000000182 -0.000001073 2 9 -0.000000245 0.000001451 0.000000329 3 9 -0.000000154 0.000001330 0.000000877 4 8 -0.000000184 0.000001007 -0.000000770 5 1 -0.000000185 0.000001386 -0.000001143 6 7 -0.000000290 0.000002703 -0.000000328 7 7 -0.000000226 0.000002038 -0.000000803 8 7 -0.000000268 0.000001716 -0.000000535 9 7 -0.000000051 -0.000000717 0.000000048 10 7 0.000000465 -0.000003944 0.000000966 11 6 -0.000000317 0.000002675 -0.000000674 12 6 -0.000000252 0.000002056 0.000000069 13 6 -0.000000162 0.000001050 -0.000000283 14 6 -0.000000025 0.000000560 -0.000000435 15 6 -0.000000141 0.000001172 0.000000152 16 6 -0.000000066 0.000000994 0.000000045 17 6 -0.000000040 0.000001589 0.000000495 18 6 -0.000000180 0.000000924 0.000001124 19 6 0.000000014 0.000001595 0.000001168 20 6 -0.000000084 0.000001009 0.000000834 21 6 -0.000000108 0.000000170 -0.000000076 22 6 0.000000053 -0.000000245 -0.000000300 23 6 0.000000087 -0.000000814 -0.000000855 24 6 0.000000143 -0.000001096 -0.000000320 25 6 0.000000183 -0.000001684 -0.000000095 26 6 0.000000287 -0.000002137 -0.000000431 27 6 0.000000272 -0.000002794 -0.000000172 28 6 0.000000346 -0.000002920 0.000000392 29 6 0.000000339 -0.000002380 0.000000809 30 6 0.000000204 -0.000001955 0.000000502 31 6 0.000000431 -0.000003333 0.000000870 32 1 -0.000000365 0.000002995 -0.000001018 33 1 -0.000000219 0.000001995 0.000000349 34 1 -0.000000135 0.000001039 -0.000000422 35 1 -0.000000063 0.000001187 0.000001449 36 1 0.000000039 0.000000068 0.000000261 37 1 0.000000071 -0.000001109 -0.000001257 38 1 0.000000152 -0.000002053 -0.000000867 39 1 0.000000298 -0.000003070 -0.000000400 40 1 0.000000363 -0.000002526 0.000001296 41 1 0.000000229 -0.000001517 0.000000842 42 1 -0.000000110 0.000000914 0.000000081 43 1 -0.000000100 0.000000853 -0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003944 RMS 0.000001149 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 0.000000044 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 29 32 DE= -5.91D-12 DEPred=-5.99D-11 R= 9.87D-02 Trust test= 9.87D-02 RLast= 5.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00049 0.00193 0.00246 0.00735 0.00918 Eigenvalues --- 0.01267 0.01477 0.01509 0.01636 0.01776 Eigenvalues --- 0.01790 0.01878 0.01897 0.02023 0.02077 Eigenvalues --- 0.02096 0.02144 0.02150 0.02179 0.02185 Eigenvalues --- 0.02199 0.02206 0.02213 0.02232 0.02357 Eigenvalues --- 0.02451 0.02485 0.02524 0.02563 0.02595 Eigenvalues --- 0.02965 0.03492 0.04397 0.04709 0.05754 Eigenvalues --- 0.05877 0.05955 0.06583 0.06727 0.06864 Eigenvalues --- 0.08087 0.08487 0.09138 0.09736 0.12317 Eigenvalues --- 0.12982 0.14203 0.15605 0.15782 0.15971 Eigenvalues --- 0.15991 0.15999 0.16002 0.16010 0.16087 Eigenvalues --- 0.16310 0.16943 0.18313 0.19754 0.21035 Eigenvalues --- 0.21947 0.22228 0.22694 0.22813 0.23706 Eigenvalues --- 0.23931 0.24307 0.24412 0.24625 0.24976 Eigenvalues --- 0.25031 0.25573 0.26085 0.27854 0.28326 Eigenvalues --- 0.29734 0.29974 0.31037 0.32213 0.32626 Eigenvalues --- 0.33146 0.34019 0.34336 0.34762 0.34975 Eigenvalues --- 0.35001 0.35252 0.35281 0.35349 0.35393 Eigenvalues --- 0.35436 0.35446 0.35566 0.35700 0.35938 Eigenvalues --- 0.36039 0.36659 0.38431 0.40686 0.42365 Eigenvalues --- 0.42481 0.43422 0.45712 0.45780 0.46465 Eigenvalues --- 0.46559 0.47814 0.48176 0.49013 0.49894 Eigenvalues --- 0.50590 0.51219 0.51816 0.52604 0.53685 Eigenvalues --- 0.55082 0.56228 0.56898 0.58561 0.61461 Eigenvalues --- 0.64553 0.68849 1.29716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.54248467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.53134 0.46866 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 0.00000 2.60359 R15 2.18821 -0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 0.00000 2.86566 R19 2.05436 0.00000 -0.00000 0.00000 -0.00000 2.05436 R20 2.06623 0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 0.00000 2.94604 R22 2.77892 -0.00000 -0.00000 0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 0.00000 2.54439 R27 2.04651 0.00000 -0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 0.00000 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0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D110 3.14088 0.00000 -0.00000 0.00000 -0.00000 3.14088 D111 -3.13958 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000400 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-3.025830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618118 5.312589 7.284428 2 9 0 -1.113994 7.942149 3.832622 3 9 0 3.890607 9.618379 3.870332 4 8 0 3.106215 5.627728 4.901538 5 1 0 3.255429 5.388007 3.965258 6 7 0 5.272908 7.439830 0.955622 7 7 0 4.363239 6.039330 2.465094 8 7 0 4.956401 7.080639 3.087589 9 7 0 2.048749 7.544105 8.478211 10 7 0 -0.372939 9.400898 15.457657 11 6 0 4.576196 6.301034 1.187997 12 6 0 5.490159 7.904701 2.173834 13 6 0 4.935429 7.172729 4.539298 14 6 0 3.532497 6.929896 5.061229 15 6 0 2.417088 8.010127 4.922025 16 6 0 1.059374 7.519476 4.584768 17 6 0 0.115839 8.375093 4.148256 18 6 0 0.349416 9.806001 4.257564 19 6 0 1.638422 10.186037 4.202724 20 6 0 2.662357 9.349266 4.360361 21 6 0 3.065470 7.582001 6.293760 22 6 0 2.282565 6.923117 7.359867 23 6 0 0.985105 5.532055 8.862338 24 6 0 1.313415 6.768398 9.347572 25 6 0 0.950693 7.317982 10.667572 26 6 0 0.329401 6.523581 11.640436 27 6 0 -0.014624 7.054596 12.873232 28 6 0 0.265962 8.398117 13.149935 29 6 0 0.891151 9.200921 12.189845 30 6 0 1.229466 8.659374 10.958732 31 6 0 -0.087944 8.953643 14.428295 32 1 0 4.216050 5.648220 0.406191 33 1 0 6.011147 8.812946 2.439983 34 1 0 0.827463 6.468521 4.705277 35 1 0 -0.477371 10.443518 4.565417 36 1 0 3.693273 8.374085 6.689695 37 1 0 0.411215 4.748243 9.334508 38 1 0 0.117440 5.478736 11.441354 39 1 0 -0.494663 6.436535 13.623414 40 1 0 1.106671 10.240166 12.411379 41 1 0 1.713348 9.271433 10.207028 42 1 0 5.320195 8.149248 4.822494 43 1 0 5.578061 6.392547 4.956269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127766 0.000000 3 F 5.946434 5.277992 0.000000 4 O 2.826996 4.930445 4.195706 0.000000 5 H 3.701805 5.062913 4.278844 0.977932 0.000000 6 N 7.611598 7.022961 3.892604 4.852682 4.163905 7 N 5.593730 5.957427 3.873973 2.772325 1.975338 8 N 5.646556 6.176323 2.861596 2.970615 2.555115 9 N 2.567143 5.634081 5.378438 4.193247 5.145053 10 N 9.353088 11.739614 12.348733 11.737673 12.702109 11 C 6.847899 6.485797 4.320849 4.050256 3.207994 12 C 6.915918 6.809392 2.893677 4.278805 3.812738 13 C 4.690459 6.138967 2.742330 2.421625 2.517370 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673692 3.695938 2.421526 2.480150 2.914401 16 C 3.531389 2.338355 3.596066 2.805104 3.122436 17 C 4.633719 1.341475 3.983952 4.130109 4.337418 18 C 5.564374 2.407507 3.567238 5.047040 5.296133 19 C 5.766091 3.570407 2.346286 4.839518 5.068746 20 C 5.092678 4.064396 1.349499 3.786784 4.024849 21 C 2.868184 4.863623 3.271191 2.399817 3.204935 22 C 1.743842 5.001649 4.693302 2.898243 3.850506 23 C 1.714255 5.959263 7.075317 4.494018 5.399677 24 C 2.543381 6.138784 6.690625 4.927724 5.886101 25 C 3.989076 7.167221 7.754830 6.383602 7.345585 26 C 4.701287 8.065834 9.090350 7.343432 8.292136 27 C 6.077431 9.150355 10.142782 8.678911 9.634457 28 C 6.764095 9.429979 10.036838 9.153040 10.117112 29 C 6.301645 8.686098 8.853548 8.413895 9.368669 30 C 4.985231 7.535758 7.631957 7.028702 7.982170 31 C 8.197729 10.693183 11.302270 10.584113 11.548464 32 H 7.360166 6.738836 5.279048 4.630368 3.695601 33 H 7.417537 7.312002 2.681662 4.964222 4.653027 34 H 2.934848 2.588891 4.472313 2.436834 2.758651 35 H 6.173372 2.683119 4.499247 6.012229 6.312858 36 H 3.746029 5.608855 3.088044 3.329357 4.065824 37 H 2.444980 6.542021 8.104419 5.261913 6.109639 38 H 4.422632 8.091825 9.417739 7.191951 8.108465 39 H 6.775681 9.925223 11.156941 9.470566 10.413577 40 H 7.129391 9.154632 9.004798 9.037171 9.974846 41 H 4.921698 7.098867 6.709288 6.585202 7.511238 42 H 5.273815 6.513181 2.260239 3.356489 3.552825 43 H 4.718875 6.960420 3.799046 2.588043 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185072 6.616553 6.142316 0.000000 10 N 15.685356 14.231592 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191558 14.597071 13 C 3.609427 2.431936 1.454778 4.897538 12.343179 14 C 4.488326 2.867605 2.438336 3.775516 11.377345 15 C 4.920701 3.702439 3.267601 3.605455 10.987176 16 C 5.561556 4.195160 4.197730 4.017258 11.127038 17 C 6.137018 5.131202 5.121686 4.814062 11.366342 18 C 6.382975 5.788915 5.479120 5.081118 11.230671 19 C 5.594177 5.257296 4.679317 5.042615 11.460172 20 C 4.696080 4.176208 3.468322 4.537820 11.505028 21 C 5.778296 4.326975 3.755864 2.409768 9.955303 22 C 7.086853 5.391575 5.042476 1.300380 8.874982 23 C 9.194619 7.252161 7.177536 2.308080 7.765980 24 C 9.303398 7.563165 7.249567 1.377761 6.863453 25 C 10.631009 8.975582 8.576606 2.459708 5.388455 26 C 11.808599 10.034602 9.740156 3.741296 4.831502 27 C 13.043612 11.336921 10.975909 4.879891 3.508956 28 C 13.217000 11.684065 11.179748 5.072738 2.596025 29 C 12.186427 10.799159 10.191807 4.226264 3.509488 30 C 10.858126 9.424810 8.850838 2.840429 4.833000 31 C 14.578863 13.092914 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176775 33 H 2.152620 3.226325 2.129031 7.332854 14.510758 34 H 5.896214 4.207652 4.476576 4.108947 11.209526 35 H 7.424181 6.873116 6.558872 5.486149 10.942525 36 H 6.020604 4.873108 4.030343 2.567511 9.719341 37 H 10.054174 8.029585 8.069869 3.351359 7.730139 38 H 11.848009 9.945568 9.786063 4.095842 5.635114 39 H 13.955086 12.176416 11.879924 5.845407 3.488081 40 H 12.507348 11.277448 10.570529 4.860665 3.489044 41 H 10.080364 8.798065 8.124247 2.466773 5.651412 42 H 3.931693 3.305277 2.069824 4.942957 12.127864 43 H 4.146696 2.794012 2.086120 5.117245 12.439603 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639581 4.124007 2.681372 1.558979 0.000000 16 C 5.038917 5.058938 3.891799 2.586688 1.482521 17 C 5.741049 5.744818 4.982674 3.820428 2.455131 18 C 6.290684 5.863797 5.295754 4.364615 2.818145 19 C 5.728206 4.914954 4.479237 3.863548 2.420392 20 C 4.797749 3.855403 3.152172 2.664904 1.472724 21 C 5.476494 4.791351 2.596611 1.470540 1.576499 22 C 6.613600 6.176334 3.880155 2.616507 2.672594 23 C 8.507806 8.406013 6.081574 4.784516 4.870060 24 C 8.800160 8.378478 6.033404 4.829403 4.727097 25 C 10.200039 9.648553 7.311290 6.184449 5.969983 26 C 11.284426 10.870026 8.488995 7.328770 7.190640 27 C 12.577289 12.062439 9.693887 8.580502 8.369466 28 C 12.886575 12.165956 9.871604 8.846077 8.513306 29 C 11.959497 11.097367 8.888229 7.934194 7.521149 30 C 10.593848 9.792725 7.559987 6.563199 6.186582 31 C 14.286218 13.505085 11.233797 10.244269 9.875959 32 H 1.080321 3.136817 4.463654 4.876405 5.404408 33 H 3.152182 1.080358 2.873083 4.069461 4.440981 34 H 5.143181 5.496504 4.171192 2.767089 2.224958 35 H 7.355656 6.912067 6.324329 5.354476 3.798217 36 H 5.945231 4.882840 2.758698 2.182529 2.210378 37 H 9.280294 9.329209 7.024292 5.723890 5.842382 38 H 11.211066 10.983549 8.586094 7.380683 7.361927 39 H 13.430249 13.002558 10.608914 9.474832 9.309601 40 H 12.390264 11.378782 9.275679 8.418267 7.923426 41 H 9.917766 8.981340 6.849053 5.938968 5.478814 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900254 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090795 4.137316 4.655359 4.585752 3.876529 23 C 4.717305 5.573245 6.314638 6.618034 6.136128 24 C 4.828349 5.572122 6.005373 6.185091 5.775188 25 C 6.087111 6.657023 6.902172 7.105841 6.843743 26 C 7.162899 7.720523 8.079695 8.393252 8.150256 27 C 8.370677 8.825302 9.051657 9.365693 9.214158 28 C 8.646595 9.002960 9.003519 9.226749 9.159913 29 C 7.790556 8.120977 7.973750 8.082263 8.028699 30 C 6.477323 6.906777 6.855282 6.938414 6.787313 31 C 10.013401 10.298322 10.215750 10.443248 10.444327 32 H 5.561178 6.184709 6.860837 6.453651 5.634462 33 H 5.549164 6.153419 6.028678 4.910535 3.897420 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388274 4.375732 3.700083 2.727556 37 H 5.537136 6.335495 7.166596 7.576995 7.139972 38 H 7.215583 7.847176 8.389629 8.767545 8.461564 39 H 9.234984 9.690684 9.989240 10.361382 10.210531 40 H 8.286147 8.528742 8.200404 8.226038 8.248196 41 H 5.925103 6.329628 6.127169 6.074026 5.923698 42 H 4.313667 5.252707 5.269974 4.253008 2.952577 43 H 4.671885 5.866792 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098628 4.722049 3.021738 2.507079 1.401264 27 C 7.283858 5.974242 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489406 5.518434 4.953959 3.764837 2.422049 30 C 5.127729 4.132243 3.772890 2.485694 1.400650 31 C 8.831539 7.726902 6.621070 5.705511 4.230506 32 H 6.302921 7.329211 9.053117 9.467226 10.897092 33 H 5.004382 6.455930 8.790449 8.600212 9.774269 34 H 2.961721 3.061181 4.264150 4.677283 6.023764 35 H 4.871054 5.274412 6.687663 6.291457 7.003188 36 H 1.085495 2.131791 4.486834 3.912322 4.945766 37 H 4.931673 3.482993 1.080118 2.212501 2.944768 38 H 6.293833 4.840717 2.721582 2.734504 2.162378 39 H 8.228637 6.868900 5.067114 4.654258 3.406319 40 H 6.951834 6.156566 5.897183 4.634957 3.406515 41 H 4.471698 3.734290 4.039985 2.676527 2.147024 42 H 2.751396 4.143531 6.477888 6.199787 7.344963 43 H 3.084930 4.113281 6.090407 6.132863 7.408640 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919755 13.240227 13.622340 12.748771 11.372900 33 H 11.053134 12.175976 12.160687 11.019288 9.770217 34 H 6.953239 8.232137 8.680488 7.967988 6.638308 35 H 8.128511 8.984360 8.856081 7.845305 6.853535 36 H 6.264969 7.329780 7.313121 6.227937 4.937247 37 H 2.911327 4.245371 5.282060 5.311274 4.313304 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604368 9.719719 9.744407 8.660272 7.392408 43 H 8.499628 9.715695 9.968794 9.065248 7.751022 31 32 33 34 35 31 C 0.000000 32 H 15.035610 0.000000 33 H 13.451332 4.168234 0.000000 34 H 10.077245 5.535121 6.123599 0.000000 35 H 9.982372 7.894444 7.019764 4.186019 0.000000 36 H 8.632463 6.869211 4.860575 3.972651 5.117556 37 H 6.624290 9.746875 9.768087 4.956047 7.481309 38 H 4.586826 11.772942 11.263988 6.845330 8.501846 39 H 2.673777 14.053728 13.154545 9.015665 9.904723 40 H 2.673985 13.224172 11.203552 8.584128 8.006851 41 H 4.600515 10.744655 8.888660 6.237818 6.164480 42 H 11.052892 5.194037 2.567932 4.798252 6.240315 43 H 11.330582 4.807526 3.518180 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614219 2.249161 0.000000 39 H 8.328828 4.697411 2.460374 0.000000 40 H 6.550605 6.333404 4.958905 4.301268 0.000000 41 H 4.134848 4.787076 4.295933 4.958191 2.483075 42 H 2.486738 7.484864 8.832304 10.686541 8.928431 43 H 3.237851 6.969146 8.527002 10.582973 9.506637 41 42 43 41 H 0.000000 42 H 6.577374 0.000000 43 H 7.127023 1.780559 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): 0.3272169 0.0637437 0.0618389 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 2865.8975510362 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000114 -0.000077 0.000052 Rot= 1.000000 0.000002 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2854 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1781. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2267 208. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 5 cycles NFock= 5 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 -0.000000152 -0.000001016 2 9 -0.000000125 0.000001507 0.000000337 3 9 -0.000000064 0.000001376 0.000000854 4 8 -0.000000190 0.000000943 -0.000000872 5 1 -0.000000170 0.000001322 -0.000001159 6 7 -0.000000330 0.000002648 -0.000000233 7 7 -0.000000235 0.000002084 -0.000000847 8 7 -0.000000245 0.000001734 -0.000000344 9 7 0.000000129 -0.000000746 -0.000000073 10 7 0.000000492 -0.000003951 0.000000921 11 6 -0.000000327 0.000002596 -0.000000753 12 6 -0.000000219 0.000002087 0.000000014 13 6 -0.000000123 0.000001017 -0.000000346 14 6 -0.000000070 0.000000785 -0.000000450 15 6 -0.000000049 0.000000878 0.000000281 16 6 -0.000000154 0.000001085 0.000000009 17 6 -0.000000143 0.000001389 0.000000465 18 6 -0.000000118 0.000001189 0.000001126 19 6 -0.000000106 0.000001252 0.000001229 20 6 -0.000000106 0.000001259 0.000000762 21 6 -0.000000127 0.000000275 -0.000000033 22 6 0.000000040 -0.000000148 -0.000000283 23 6 0.000000037 -0.000000919 -0.000000893 24 6 0.000000104 -0.000001134 -0.000000368 25 6 0.000000179 -0.000001735 -0.000000033 26 6 0.000000197 -0.000002155 -0.000000386 27 6 0.000000306 -0.000002685 -0.000000157 28 6 0.000000327 -0.000002876 0.000000491 29 6 0.000000296 -0.000002459 0.000000846 30 6 0.000000255 -0.000001827 0.000000548 31 6 0.000000411 -0.000003400 0.000000784 32 1 -0.000000370 0.000002982 -0.000001029 33 1 -0.000000206 0.000002021 0.000000358 34 1 -0.000000132 0.000001046 -0.000000442 35 1 -0.000000043 0.000001161 0.000001465 36 1 0.000000010 0.000000073 0.000000276 37 1 0.000000066 -0.000001092 -0.000001230 38 1 0.000000188 -0.000002070 -0.000000879 39 1 0.000000324 -0.000003070 -0.000000394 40 1 0.000000338 -0.000002527 0.000001282 41 1 0.000000206 -0.000001519 0.000000795 42 1 -0.000000102 0.000000919 0.000000098 43 1 -0.000000111 0.000000838 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003951 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000017 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 29 33 DE= 1.00D-11 DEPred=-3.03D-11 R=-3.31D-01 Trust test=-3.31D-01 RLast= 2.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00039 0.00195 0.00271 0.00809 0.00938 Eigenvalues --- 0.01254 0.01484 0.01508 0.01638 0.01786 Eigenvalues --- 0.01792 0.01878 0.01899 0.02032 0.02078 Eigenvalues --- 0.02096 0.02144 0.02150 0.02173 0.02181 Eigenvalues --- 0.02185 0.02205 0.02213 0.02221 0.02352 Eigenvalues --- 0.02449 0.02492 0.02524 0.02562 0.02598 Eigenvalues --- 0.02989 0.03493 0.04399 0.04718 0.05730 Eigenvalues --- 0.05871 0.05938 0.06581 0.06724 0.06879 Eigenvalues --- 0.08071 0.08547 0.09179 0.10279 0.12567 Eigenvalues --- 0.13084 0.14481 0.15546 0.15807 0.15967 Eigenvalues --- 0.15993 0.15996 0.16001 0.16008 0.16081 Eigenvalues --- 0.16322 0.16932 0.18411 0.19717 0.21016 Eigenvalues --- 0.22001 0.22270 0.22774 0.22870 0.23803 Eigenvalues --- 0.23939 0.24309 0.24401 0.24605 0.24980 Eigenvalues --- 0.25070 0.25462 0.26086 0.27784 0.28349 Eigenvalues --- 0.29692 0.29859 0.30927 0.32281 0.32649 Eigenvalues --- 0.33206 0.33807 0.34311 0.34816 0.34983 Eigenvalues --- 0.35031 0.35241 0.35261 0.35339 0.35416 Eigenvalues --- 0.35435 0.35450 0.35557 0.35696 0.35935 Eigenvalues --- 0.36045 0.36747 0.38580 0.40668 0.42383 Eigenvalues --- 0.42496 0.43900 0.45779 0.45803 0.46198 Eigenvalues --- 0.46558 0.47804 0.47958 0.48764 0.50027 Eigenvalues --- 0.50830 0.51236 0.51837 0.52575 0.53873 Eigenvalues --- 0.54691 0.56021 0.56817 0.58495 0.61307 Eigenvalues --- 0.64504 0.68373 1.29828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.29384112D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.93694194D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 0.00000 -0.00000 -0.00000 2.51659 R32 2.79248 -0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58539 0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 0.00000 0.00000 0.00000 0.00000 2.78759 R37 2.64801 0.00000 0.00000 0.00000 0.00000 2.64801 R38 2.64685 0.00000 0.00000 0.00000 0.00000 2.64685 R39 2.61856 -0.00000 0.00000 -0.00000 -0.00000 2.61856 R40 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R43 2.64368 -0.00000 0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 -0.00000 0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 0.00000 0.00000 0.00000 0.00000 1.55344 A2 1.87034 -0.00000 0.00000 0.00000 0.00000 1.87034 A3 1.79467 0.00000 0.00000 0.00000 0.00000 1.79467 A4 1.79475 0.00000 0.00000 0.00000 0.00000 1.79475 A5 1.91189 -0.00000 0.00000 -0.00000 -0.00000 1.91189 A6 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A7 2.27402 0.00000 0.00000 0.00000 0.00000 2.27402 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99894 -0.00000 0.00000 -0.00000 -0.00000 1.99894 A10 2.15931 -0.00000 0.00000 -0.00000 -0.00000 2.15931 A11 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21673 -0.00000 0.00000 -0.00000 -0.00000 2.21673 A14 2.14194 0.00000 0.00000 0.00000 0.00000 2.14194 A15 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A16 1.88779 -0.00000 0.00000 -0.00000 -0.00000 1.88779 A17 1.90383 -0.00000 0.00000 -0.00000 -0.00000 1.90383 A18 1.96234 -0.00000 0.00000 -0.00000 -0.00000 1.96234 A19 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A20 1.91090 0.00000 0.00000 -0.00000 -0.00000 1.91090 A21 1.97927 0.00000 0.00000 0.00000 0.00000 1.97927 A22 2.00717 -0.00000 0.00000 0.00000 0.00000 2.00717 A23 2.00148 -0.00000 0.00000 0.00000 0.00000 2.00148 A24 2.11791 0.00000 0.00000 -0.00000 -0.00000 2.11791 A25 2.10747 0.00000 0.00000 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2.10061 A63 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A64 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A65 2.10262 -0.00000 0.00000 -0.00000 -0.00000 2.10262 A66 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A67 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A68 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A69 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A70 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A71 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 2.10591 -0.00000 0.00000 0.00000 0.00000 2.10591 A74 2.07795 0.00000 0.00000 -0.00000 -0.00000 2.07795 A75 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A76 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00907 0.00000 0.00000 0.00000 0.00000 0.00907 D2 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D3 -0.01021 -0.00000 0.00000 0.00000 0.00000 -0.01021 D4 3.12742 -0.00000 0.00000 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-0.00548 D96 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D97 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12955 -0.00000 0.00000 0.00000 0.00000 3.12956 D100 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 -0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 -0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 -0.00000 0.00000 0.00000 0.00000 -0.00315 D105 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.532889D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618122 5.312588 7.284429 2 9 0 -1.113997 7.942140 3.832625 3 9 0 3.890601 9.618381 3.870329 4 8 0 3.106218 5.627729 4.901539 5 1 0 3.255434 5.388007 3.965259 6 7 0 5.272908 7.439830 0.955621 7 7 0 4.363243 6.039331 2.465095 8 7 0 4.956401 7.080642 3.087588 9 7 0 2.048750 7.544105 8.478211 10 7 0 -0.372939 9.400899 15.457656 11 6 0 4.576200 6.301033 1.187997 12 6 0 5.490157 7.904704 2.173832 13 6 0 4.935429 7.172733 4.539297 14 6 0 3.532498 6.929898 5.061229 15 6 0 2.417086 8.010127 4.922025 16 6 0 1.059373 7.519473 4.584769 17 6 0 0.115836 8.375087 4.148258 18 6 0 0.349410 9.805996 4.257565 19 6 0 1.638415 10.186034 4.202723 20 6 0 2.662352 9.349266 4.360360 21 6 0 3.065470 7.582002 6.293760 22 6 0 2.282567 6.923118 7.359867 23 6 0 0.985110 5.532054 8.862339 24 6 0 1.313417 6.768397 9.347572 25 6 0 0.950694 7.317983 10.667572 26 6 0 0.329385 6.523587 11.640429 27 6 0 -0.014640 7.054602 12.873226 28 6 0 0.265963 8.398117 13.149935 29 6 0 0.891169 9.200917 12.189852 30 6 0 1.229484 8.659370 10.958738 31 6 0 -0.087944 8.953644 14.428294 32 1 0 4.216055 5.648217 0.406192 33 1 0 6.011142 8.812952 2.439980 34 1 0 0.827464 6.468517 4.705279 35 1 0 -0.477378 10.443511 4.565418 36 1 0 3.693272 8.374087 6.689694 37 1 0 0.411223 4.748240 9.334510 38 1 0 0.117408 5.478746 11.441342 39 1 0 -0.494694 6.436545 13.623402 40 1 0 1.106701 10.240157 12.411390 41 1 0 1.713379 9.271424 10.207040 42 1 0 5.320192 8.149254 4.822492 43 1 0 5.578063 6.392554 4.956269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127764 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826997 4.930445 4.195706 0.000000 5 H 3.701806 5.062915 4.278844 0.977932 0.000000 6 N 7.611598 7.022964 3.892605 4.852682 4.163905 7 N 5.593731 5.957430 3.873974 2.772325 1.975337 8 N 5.646556 6.176325 2.861596 2.970615 2.555114 9 N 2.567143 5.634080 5.378439 4.193247 5.145053 10 N 9.353088 11.739612 12.348734 11.737673 12.702109 11 C 6.847899 6.485802 4.320850 4.050256 3.207993 12 C 6.915918 6.809394 2.893678 4.278804 3.812737 13 C 4.690460 6.138967 2.742330 2.421625 2.517370 14 C 3.350096 4.911620 2.962165 1.379442 1.911895 15 C 3.673692 3.695939 2.421526 2.480150 2.914402 16 C 3.531388 2.338355 3.596066 2.805104 3.122438 17 C 4.633718 1.341475 3.983952 4.130109 4.337420 18 C 5.564373 2.407507 3.567238 5.047040 5.296134 19 C 5.766091 3.570406 2.346286 4.839518 5.068747 20 C 5.092678 4.064397 1.349499 3.786784 4.024850 21 C 2.868184 4.863622 3.271192 2.399817 3.204936 22 C 1.743842 5.001649 4.693303 2.898243 3.850506 23 C 1.714255 5.959261 7.075317 4.494018 5.399677 24 C 2.543381 6.138782 6.690626 4.927725 5.886102 25 C 3.989076 7.167218 7.754831 6.383603 7.345586 26 C 4.701287 8.065820 9.090350 7.343433 8.292137 27 C 6.077431 9.150342 10.142781 8.678912 9.634458 28 C 6.764095 9.429977 10.036839 9.153040 10.117113 29 C 6.301646 8.686106 8.853549 8.413895 9.368669 30 C 4.985232 7.535768 7.631958 7.028702 7.982170 31 C 8.197729 10.693181 11.302270 10.584113 11.548465 32 H 7.360167 6.738842 5.279050 4.630368 3.695601 33 H 7.417537 7.312002 2.681662 4.964222 4.653026 34 H 2.934847 2.588891 4.472313 2.436834 2.758653 35 H 6.173372 2.683119 4.499247 6.012229 6.312859 36 H 3.746029 5.608855 3.088045 3.329357 4.065824 37 H 2.444980 6.542020 8.104419 5.261914 6.109639 38 H 4.422632 8.091801 9.417738 7.191954 8.108468 39 H 6.775681 9.925204 11.156940 9.470568 10.413579 40 H 7.129391 9.154648 9.004800 9.037170 9.974845 41 H 4.921698 7.098888 6.709290 6.585200 7.511238 42 H 5.273816 6.513181 2.260239 3.356490 3.552825 43 H 4.718875 6.960420 3.799046 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616554 6.142316 0.000000 10 N 15.685356 14.231592 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418376 12 C 1.321871 2.198724 1.341240 7.191558 14.597071 13 C 3.609427 2.431936 1.454778 4.897537 12.343179 14 C 4.488326 2.867605 2.438336 3.775516 11.377345 15 C 4.920703 3.702441 3.267602 3.605455 10.987175 16 C 5.561559 4.195163 4.197731 4.017258 11.127037 17 C 6.137021 5.131205 5.121688 4.814061 11.366340 18 C 6.382978 5.788918 5.479121 5.081118 11.230670 19 C 5.594180 5.257298 4.679318 5.042614 11.460171 20 C 4.696083 4.176210 3.468323 4.537820 11.505027 21 C 5.778297 4.326976 3.755865 2.409768 9.955303 22 C 7.086854 5.391576 5.042477 1.300380 8.874982 23 C 9.194619 7.252162 7.177537 2.308080 7.765981 24 C 9.303399 7.563165 7.249567 1.377761 6.863453 25 C 10.631010 8.975582 8.576607 2.459708 5.388455 26 C 11.808601 10.034604 9.740158 3.741297 4.831502 27 C 13.043614 11.336923 10.975911 4.879892 3.508956 28 C 13.217001 11.684066 11.179749 5.072738 2.596025 29 C 12.186427 10.799158 10.191805 4.226263 3.509488 30 C 10.858126 9.424809 8.850836 2.840428 4.833000 31 C 14.578864 13.092915 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570245 16.176776 33 H 2.152620 3.226325 2.129031 7.332855 14.510758 34 H 5.896215 4.207655 4.476577 4.108946 11.209525 35 H 7.424185 6.873119 6.558874 5.486148 10.942523 36 H 6.020605 4.873109 4.030343 2.567512 9.719340 37 H 10.054174 8.029585 8.069869 3.351359 7.730140 38 H 11.848011 9.945571 9.786068 4.095844 5.635114 39 H 13.955088 12.176418 11.879927 5.845408 3.488080 40 H 12.507348 11.277446 10.570526 4.860664 3.489044 41 H 10.080364 8.798064 8.124243 2.466771 5.651412 42 H 3.931693 3.305277 2.069824 4.942956 12.127864 43 H 4.146696 2.794012 2.086120 5.117245 12.439602 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639583 4.124008 2.681372 1.558979 0.000000 16 C 5.038920 5.058939 3.891799 2.586688 1.482521 17 C 5.741053 5.744820 4.982674 3.820428 2.455131 18 C 6.290688 5.863799 5.295754 4.364615 2.818145 19 C 5.728209 4.914955 4.479237 3.863548 2.420392 20 C 4.797751 3.855405 3.152172 2.664904 1.472724 21 C 5.476495 4.791352 2.596611 1.470540 1.576498 22 C 6.613601 6.176335 3.880155 2.616507 2.672594 23 C 8.507807 8.406013 6.081574 4.784516 4.870060 24 C 8.800161 8.378478 6.033404 4.829404 4.727097 25 C 10.200040 9.648554 7.311290 6.184449 5.969982 26 C 11.284427 10.870029 8.489000 7.328772 7.190637 27 C 12.577290 12.062441 9.693890 8.580503 8.369463 28 C 12.886576 12.165957 9.871604 8.846077 8.513306 29 C 11.959497 11.097365 8.888226 7.934193 7.521151 30 C 10.593849 9.792724 7.559983 6.563198 6.186584 31 C 14.286218 13.505085 11.233796 10.244270 9.875958 32 H 1.080321 3.136817 4.463654 4.876405 5.404411 33 H 3.152182 1.080358 2.873084 4.069462 4.440981 34 H 5.143184 5.496505 4.171192 2.767089 2.224958 35 H 7.355660 6.912069 6.324329 5.354476 3.798217 36 H 5.945232 4.882840 2.758698 2.182529 2.210378 37 H 9.280294 9.329210 7.024292 5.723890 5.842381 38 H 11.211068 10.983554 8.586102 7.380686 7.361923 39 H 13.430250 13.002561 10.608919 9.474834 9.309597 40 H 12.390265 11.378780 9.275672 8.418264 7.923429 41 H 9.917767 8.981337 6.849045 5.938966 5.478819 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900253 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090795 4.137315 4.655358 4.585751 3.876529 23 C 4.717304 5.573244 6.314637 6.618033 6.136128 24 C 4.828348 5.572120 6.005371 6.185090 5.775188 25 C 6.087110 6.657021 6.902170 7.105840 6.843743 26 C 7.162891 7.720511 8.079684 8.393245 8.150252 27 C 8.370670 8.825292 9.051647 9.365686 9.214155 28 C 8.646594 9.002959 9.003518 9.226748 9.159913 29 C 7.790560 8.120984 7.973757 8.082269 8.028701 30 C 6.477329 6.906785 6.855290 6.938420 6.787317 31 C 10.013400 10.298321 10.215748 10.443247 10.444326 32 H 5.561182 6.184714 6.860842 6.453655 5.634466 33 H 5.549164 6.153420 6.028679 4.910536 3.897421 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375732 3.700083 2.727557 37 H 5.537135 6.335494 7.166595 7.576994 7.139972 38 H 7.215570 7.847157 8.389611 8.767533 8.461559 39 H 9.234974 9.690669 9.989225 10.361372 10.210526 40 H 8.286155 8.528755 8.200418 8.226048 8.248201 41 H 5.925115 6.329645 6.127188 6.074039 5.923705 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098630 4.722050 3.021737 2.507079 1.401264 27 C 7.283859 5.974242 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489405 5.518434 4.953960 3.764837 2.422049 30 C 5.127728 4.132242 3.772891 2.485695 1.400650 31 C 8.831539 7.726902 6.621071 5.705511 4.230507 32 H 6.302922 7.329212 9.053118 9.467228 10.897093 33 H 5.004383 6.455931 8.790449 8.600213 9.774270 34 H 2.961720 3.061180 4.264149 4.677281 6.023763 35 H 4.871054 5.274411 6.687661 6.291455 7.003185 36 H 1.085495 2.131791 4.486834 3.912322 4.945767 37 H 4.931673 3.482993 1.080118 2.212501 2.944769 38 H 6.293835 4.840719 2.721581 2.734504 2.162378 39 H 8.228639 6.868901 5.067114 4.654258 3.406319 40 H 6.951832 6.156565 5.897184 4.634957 3.406515 41 H 4.471696 3.734289 4.039986 2.676527 2.147024 42 H 2.751395 4.143531 6.477889 6.199787 7.344963 43 H 3.084930 4.113280 6.090408 6.132863 7.408640 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919756 13.240228 13.622341 12.748772 11.372902 33 H 11.053137 12.175979 12.160688 11.019286 9.770215 34 H 6.953231 8.232131 8.680487 7.967992 6.638313 35 H 8.128497 8.984347 8.856078 7.845314 6.853545 36 H 6.264972 7.329783 7.313121 6.227934 4.937244 37 H 2.911326 4.245371 5.282062 5.311276 4.313306 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604372 9.719722 9.744407 8.660267 7.392403 43 H 8.499635 9.715700 9.968794 9.065241 7.751015 31 32 33 34 35 31 C 0.000000 32 H 15.035612 0.000000 33 H 13.451332 4.168234 0.000000 34 H 10.077244 5.535124 6.123600 0.000000 35 H 9.982369 7.894449 7.019765 4.186019 0.000000 36 H 8.632462 6.869212 4.860576 3.972651 5.117556 37 H 6.624291 9.746875 9.768087 4.956046 7.481308 38 H 4.586826 11.772942 11.263994 6.845317 8.501823 39 H 2.673777 14.053728 13.154549 9.015656 9.904704 40 H 2.673985 13.224174 11.203548 8.584136 8.006868 41 H 4.600515 10.744657 8.888655 6.237829 6.164503 42 H 11.052891 5.194037 2.567932 4.798252 6.240314 43 H 11.330581 4.807526 3.518181 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614224 2.249157 0.000000 39 H 8.328831 4.697410 2.460373 0.000000 40 H 6.550601 6.333407 4.958905 4.301268 0.000000 41 H 4.134841 4.787078 4.295933 4.958191 2.483075 42 H 2.486737 7.484864 8.832313 10.686547 8.928424 43 H 3.237850 6.969146 8.527014 10.582982 9.506627 41 42 43 41 H 0.000000 42 H 6.577364 0.000000 43 H 7.127010 1.780559 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): 0.3272168 0.0637437 0.0618389 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 2865.8974587484 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000012 -0.000010 0.000006 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1934. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1794 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1783. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2488 1745. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000004 -0.000000142 -0.000001069 2 9 -0.000000259 0.000001474 0.000000302 3 9 -0.000000207 0.000001356 0.000000896 4 8 -0.000000165 0.000000905 -0.000000913 5 1 -0.000000194 0.000001342 -0.000001110 6 7 -0.000000345 0.000002644 -0.000000178 7 7 -0.000000303 0.000001982 -0.000000836 8 7 -0.000000229 0.000001730 -0.000000364 9 7 0.000000062 -0.000000775 -0.000000003 10 7 0.000000477 -0.000003924 0.000000968 11 6 -0.000000277 0.000002666 -0.000000772 12 6 -0.000000194 0.000002145 -0.000000074 13 6 -0.000000137 0.000001028 -0.000000267 14 6 -0.000000095 0.000000885 -0.000000405 15 6 -0.000000172 0.000000965 0.000000140 16 6 -0.000000017 0.000001076 0.000000066 17 6 -0.000000035 0.000001290 0.000000507 18 6 -0.000000157 0.000001238 0.000001105 19 6 0.000000076 0.000001315 0.000001218 20 6 -0.000000052 0.000001121 0.000000769 21 6 -0.000000076 0.000000241 -0.000000020 22 6 0.000000057 -0.000000197 -0.000000347 23 6 0.000000049 -0.000000840 -0.000000855 24 6 0.000000106 -0.000001083 -0.000000289 25 6 0.000000183 -0.000001723 -0.000000055 26 6 0.000000276 -0.000002133 -0.000000449 27 6 0.000000310 -0.000002825 -0.000000167 28 6 0.000000346 -0.000002878 0.000000436 29 6 0.000000323 -0.000002379 0.000000729 30 6 0.000000200 -0.000001915 0.000000515 31 6 0.000000391 -0.000003379 0.000000865 32 1 -0.000000379 0.000002984 -0.000000996 33 1 -0.000000210 0.000001997 0.000000371 34 1 -0.000000139 0.000001098 -0.000000460 35 1 -0.000000088 0.000001185 0.000001474 36 1 -0.000000009 0.000000062 0.000000267 37 1 0.000000059 -0.000001104 -0.000001229 38 1 0.000000204 -0.000002063 -0.000000858 39 1 0.000000331 -0.000003074 -0.000000370 40 1 0.000000320 -0.000002512 0.000001291 41 1 0.000000181 -0.000001513 0.000000815 42 1 -0.000000101 0.000000896 0.000000086 43 1 -0.000000109 0.000000834 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003924 RMS 0.000001146 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 0.000000039 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 29 34 Trust test= 0.00D+00 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00036 0.00196 0.00260 0.00794 0.00923 Eigenvalues --- 0.01252 0.01469 0.01510 0.01627 0.01783 Eigenvalues --- 0.01790 0.01878 0.01898 0.02034 0.02078 Eigenvalues --- 0.02096 0.02144 0.02150 0.02178 0.02184 Eigenvalues --- 0.02190 0.02206 0.02213 0.02224 0.02351 Eigenvalues --- 0.02452 0.02487 0.02524 0.02563 0.02586 Eigenvalues --- 0.02975 0.03488 0.04393 0.04744 0.05680 Eigenvalues --- 0.05869 0.05960 0.06573 0.06725 0.06892 Eigenvalues --- 0.08049 0.08585 0.09158 0.10134 0.12529 Eigenvalues --- 0.13115 0.14363 0.15567 0.15809 0.15966 Eigenvalues --- 0.15988 0.15995 0.16001 0.16007 0.16082 Eigenvalues --- 0.16337 0.16928 0.18397 0.19591 0.21067 Eigenvalues --- 0.22001 0.22311 0.22728 0.22877 0.23814 Eigenvalues --- 0.23937 0.24295 0.24408 0.24607 0.24981 Eigenvalues --- 0.25072 0.25400 0.26086 0.27940 0.28397 Eigenvalues --- 0.29756 0.29896 0.30855 0.32403 0.32694 Eigenvalues --- 0.33243 0.33866 0.34301 0.34815 0.34984 Eigenvalues --- 0.35057 0.35246 0.35259 0.35348 0.35429 Eigenvalues --- 0.35445 0.35458 0.35557 0.35700 0.35938 Eigenvalues --- 0.36049 0.36867 0.38759 0.40604 0.42392 Eigenvalues --- 0.42497 0.43933 0.45577 0.45782 0.46068 Eigenvalues --- 0.46551 0.47733 0.47910 0.48735 0.49901 Eigenvalues --- 0.50814 0.51284 0.51808 0.52453 0.54008 Eigenvalues --- 0.54656 0.55941 0.56870 0.58482 0.61174 Eigenvalues --- 0.64487 0.68719 1.29803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.14377926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.05156 0.94844 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 -0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 -0.00000 2.55018 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 -0.00000 0.00000 2.45736 R14 2.60359 0.00000 -0.00000 0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 0.00000 -0.00000 2.05436 R20 2.06623 0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 -0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 -0.00000 0.00000 0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 0.00000 0.00000 2.78305 R25 2.97915 0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 0.00000 -0.00000 2.04651 R28 2.74759 0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 -0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 -0.00000 0.00000 2.05692 R31 2.51659 -0.00000 0.00000 -0.00000 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0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.404535D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618115 5.312590 7.284427 2 9 0 -1.113995 7.942147 3.832620 3 9 0 3.890605 9.618380 3.870331 4 8 0 3.106214 5.627729 4.901538 5 1 0 3.255430 5.388007 3.965258 6 7 0 5.272912 7.439828 0.955623 7 7 0 4.363241 6.039330 2.465095 8 7 0 4.956401 7.080639 3.087590 9 7 0 2.048748 7.544105 8.478211 10 7 0 -0.372936 9.400896 15.457659 11 6 0 4.576200 6.301032 1.187998 12 6 0 5.490161 7.904701 2.173834 13 6 0 4.935428 7.172730 4.539298 14 6 0 3.532496 6.929897 5.061229 15 6 0 2.417087 8.010128 4.922024 16 6 0 1.059373 7.519476 4.584767 17 6 0 0.115837 8.375092 4.148254 18 6 0 0.349414 9.806000 4.257562 19 6 0 1.638420 10.186036 4.202721 20 6 0 2.662356 9.349267 4.360360 21 6 0 3.065468 7.582002 6.293759 22 6 0 2.282564 6.923118 7.359866 23 6 0 0.985103 5.532056 8.862338 24 6 0 1.313414 6.768398 9.347571 25 6 0 0.950693 7.317982 10.667573 26 6 0 0.329400 6.523582 11.640436 27 6 0 -0.014624 7.054596 12.873232 28 6 0 0.265964 8.398116 13.149936 29 6 0 0.891155 9.200920 12.189847 30 6 0 1.229469 8.659374 10.958733 31 6 0 -0.087941 8.953642 14.428296 32 1 0 4.216055 5.648218 0.406192 33 1 0 6.011148 8.812947 2.439983 34 1 0 0.827462 6.468521 4.705276 35 1 0 -0.477373 10.443517 4.565414 36 1 0 3.693271 8.374086 6.689695 37 1 0 0.411213 4.748244 9.334507 38 1 0 0.117436 5.478737 11.441353 39 1 0 -0.494665 6.436536 13.623414 40 1 0 1.106676 10.240164 12.411381 41 1 0 1.713352 9.271432 10.207030 42 1 0 5.320193 8.149250 4.822495 43 1 0 5.578060 6.392549 4.956271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127764 0.000000 3 F 5.946434 5.277992 0.000000 4 O 2.826997 4.930445 4.195706 0.000000 5 H 3.701806 5.062914 4.278844 0.977932 0.000000 6 N 7.611599 7.022963 3.892606 4.852682 4.163905 7 N 5.593731 5.957428 3.873973 2.772325 1.975337 8 N 5.646556 6.176324 2.861596 2.970615 2.555115 9 N 2.567143 5.634083 5.378439 4.193247 5.145053 10 N 9.353088 11.739618 12.348735 11.737673 12.702109 11 C 6.847899 6.485800 4.320850 4.050256 3.207994 12 C 6.915918 6.809394 2.893678 4.278805 3.812737 13 C 4.690460 6.138967 2.742330 2.421625 2.517370 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673692 3.695939 2.421526 2.480150 2.914401 16 C 3.531388 2.338355 3.596066 2.805104 3.122437 17 C 4.633717 1.341475 3.983952 4.130109 4.337419 18 C 5.564373 2.407507 3.567238 5.047039 5.296134 19 C 5.766090 3.570406 2.346286 4.839518 5.068747 20 C 5.092677 4.064397 1.349499 3.786784 4.024850 21 C 2.868184 4.863622 3.271191 2.399817 3.204936 22 C 1.743842 5.001650 4.693303 2.898243 3.850506 23 C 1.714255 5.959263 7.075317 4.494018 5.399677 24 C 2.543381 6.138786 6.690626 4.927725 5.886102 25 C 3.989076 7.167223 7.754831 6.383603 7.345586 26 C 4.701287 8.065835 9.090351 7.343432 8.292136 27 C 6.077431 9.150357 10.142782 8.678911 9.634458 28 C 6.764095 9.429983 10.036839 9.153040 10.117113 29 C 6.301645 8.686103 8.853549 8.413896 9.368669 30 C 4.985231 7.535763 7.631958 7.028702 7.982170 31 C 8.197729 10.693187 11.302271 10.584113 11.548465 32 H 7.360167 6.738839 5.279049 4.630368 3.695601 33 H 7.417538 7.312003 2.681663 4.964223 4.653026 34 H 2.934847 2.588891 4.472313 2.436834 2.758652 35 H 6.173371 2.683119 4.499247 6.012229 6.312858 36 H 3.746029 5.608855 3.088045 3.329357 4.065824 37 H 2.444980 6.542021 8.104419 5.261914 6.109640 38 H 4.422632 8.091825 9.417740 7.191952 8.108466 39 H 6.775681 9.925225 11.156942 9.470566 10.413577 40 H 7.129391 9.154638 9.004800 9.037171 9.974846 41 H 4.921698 7.098872 6.709289 6.585202 7.511239 42 H 5.273816 6.513181 2.260239 3.356490 3.552825 43 H 4.718876 6.960420 3.799046 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616554 6.142316 0.000000 10 N 15.685357 14.231592 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418376 12 C 1.321871 2.198724 1.341240 7.191558 14.597071 13 C 3.609427 2.431936 1.454778 4.897537 12.343178 14 C 4.488326 2.867605 2.438336 3.775516 11.377345 15 C 4.920703 3.702440 3.267602 3.605456 10.987177 16 C 5.561558 4.195162 4.197731 4.017260 11.127041 17 C 6.137021 5.131203 5.121687 4.814064 11.366345 18 C 6.382978 5.788916 5.479121 5.081120 11.230675 19 C 5.594179 5.257297 4.679318 5.042616 11.460175 20 C 4.696082 4.176209 3.468322 4.537821 11.505030 21 C 5.778297 4.326976 3.755865 2.409768 9.955303 22 C 7.086854 5.391575 5.042477 1.300380 8.874982 23 C 9.194619 7.252162 7.177537 2.308080 7.765981 24 C 9.303399 7.563165 7.249567 1.377761 6.863453 25 C 10.631010 8.975582 8.576606 2.459708 5.388455 26 C 11.808600 10.034603 9.740156 3.741296 4.831502 27 C 13.043613 11.336922 10.975909 4.879892 3.508956 28 C 13.217001 11.684065 11.179748 5.072738 2.596025 29 C 12.186428 10.799159 10.191806 4.226264 3.509488 30 C 10.858127 9.424810 8.850838 2.840429 4.833000 31 C 14.578865 13.092915 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570245 16.176776 33 H 2.152620 3.226325 2.129031 7.332855 14.510758 34 H 5.896216 4.207654 4.476577 4.108948 11.209528 35 H 7.424184 6.873118 6.558873 5.486151 10.942530 36 H 6.020604 4.873108 4.030343 2.567511 9.719340 37 H 10.054175 8.029586 8.069869 3.351359 7.730139 38 H 11.848010 9.945568 9.786063 4.095842 5.635114 39 H 13.955087 12.176416 11.879924 5.845407 3.488080 40 H 12.507350 11.277448 10.570529 4.860665 3.489044 41 H 10.080365 8.798065 8.124246 2.466773 5.651412 42 H 3.931693 3.305277 2.069824 4.942956 12.127863 43 H 4.146696 2.794012 2.086120 5.117244 12.439600 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639583 4.124009 2.681372 1.558979 0.000000 16 C 5.038920 5.058940 3.891799 2.586688 1.482521 17 C 5.741052 5.744820 4.982674 3.820428 2.455131 18 C 6.290687 5.863799 5.295754 4.364615 2.818145 19 C 5.728208 4.914955 4.479237 3.863548 2.420392 20 C 4.797751 3.855405 3.152172 2.664904 1.472724 21 C 5.476494 4.791352 2.596611 1.470540 1.576498 22 C 6.613601 6.176335 3.880154 2.616507 2.672594 23 C 8.507807 8.406013 6.081574 4.784516 4.870060 24 C 8.800161 8.378478 6.033403 4.829403 4.727098 25 C 10.200040 9.648554 7.311289 6.184449 5.969983 26 C 11.284427 10.870027 8.488995 7.328771 7.190640 27 C 12.577290 12.062440 9.693886 8.580502 8.369466 28 C 12.886577 12.165957 9.871603 8.846077 8.513307 29 C 11.959498 11.097367 8.888228 7.934194 7.521150 30 C 10.593849 9.792725 7.559986 6.563199 6.186583 31 C 14.286219 13.505085 11.233796 10.244270 9.875960 32 H 1.080321 3.136817 4.463654 4.876405 5.404410 33 H 3.152182 1.080358 2.873084 4.069462 4.440982 34 H 5.143183 5.496505 4.171192 2.767089 2.224958 35 H 7.355659 6.912069 6.324329 5.354476 3.798217 36 H 5.945232 4.882840 2.758698 2.182529 2.210378 37 H 9.280295 9.329210 7.024292 5.723891 5.842381 38 H 11.211067 10.983550 8.586094 7.380683 7.361927 39 H 13.430249 13.002558 10.608914 9.474832 9.309601 40 H 12.390266 11.378783 9.275677 8.418266 7.923427 41 H 9.917767 8.981340 6.849052 5.938968 5.478815 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900254 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090795 4.137316 4.655359 4.585752 3.876529 23 C 4.717305 5.573245 6.314638 6.618034 6.136129 24 C 4.828350 5.572123 6.005374 6.185092 5.775189 25 C 6.087112 6.657025 6.902174 7.105843 6.843744 26 C 7.162900 7.720524 8.079697 8.393253 8.150257 27 C 8.370678 8.825303 9.051659 9.365694 9.214159 28 C 8.646597 9.002963 9.003523 9.226752 9.159915 29 C 7.790558 8.120981 7.973754 8.082267 8.028701 30 C 6.477325 6.906780 6.855286 6.938417 6.787315 31 C 10.013403 10.298326 10.215754 10.443251 10.444328 32 H 5.561181 6.184712 6.860840 6.453653 5.634464 33 H 5.549165 6.153421 6.028680 4.910537 3.897421 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375732 3.700083 2.727557 37 H 5.537136 6.335495 7.166595 7.576995 7.139972 38 H 7.215583 7.847176 8.389629 8.767545 8.461565 39 H 9.234985 9.690685 9.989242 10.361383 10.210532 40 H 8.286150 8.528747 8.200409 8.226042 8.248199 41 H 5.925106 6.329632 6.127174 6.074030 5.923700 42 H 4.313666 5.252706 5.269973 4.253008 2.952577 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098628 4.722050 3.021738 2.507079 1.401264 27 C 7.283858 5.974242 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489406 5.518434 4.953959 3.764837 2.422049 30 C 5.127729 4.132243 3.772891 2.485695 1.400650 31 C 8.831539 7.726902 6.621070 5.705511 4.230507 32 H 6.302922 7.329212 9.053118 9.467228 10.897093 33 H 5.004383 6.455931 8.790449 8.600212 9.774270 34 H 2.961720 3.061181 4.264150 4.677283 6.023765 35 H 4.871054 5.274412 6.687663 6.291458 7.003191 36 H 1.085495 2.131791 4.486834 3.912322 4.945766 37 H 4.931673 3.482993 1.080118 2.212501 2.944768 38 H 6.293833 4.840718 2.721582 2.734504 2.162378 39 H 8.228638 6.868900 5.067114 4.654258 3.406319 40 H 6.951834 6.156566 5.897183 4.634957 3.406515 41 H 4.471698 3.734290 4.039985 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199786 7.344962 43 H 3.084930 4.113280 6.090407 6.132861 7.408638 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919756 13.240229 13.622341 12.748772 11.372901 33 H 11.053134 12.175977 12.160687 11.019288 9.770217 34 H 6.953239 8.232138 8.680490 7.967990 6.638310 35 H 8.128512 8.984362 8.856085 7.845310 6.853539 36 H 6.264969 7.329780 7.313121 6.227936 4.937246 37 H 2.911327 4.245371 5.282061 5.311275 4.313304 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604367 9.719718 9.744406 8.660270 7.392406 43 H 8.499627 9.715694 9.968792 9.065245 7.751019 31 32 33 34 35 31 C 0.000000 32 H 15.035612 0.000000 33 H 13.451332 4.168234 0.000000 34 H 10.077247 5.535123 6.123600 0.000000 35 H 9.982376 7.894447 7.019766 4.186019 0.000000 36 H 8.632462 6.869212 4.860576 3.972651 5.117557 37 H 6.624290 9.746876 9.768088 4.956046 7.481308 38 H 4.586826 11.772943 11.263989 6.845330 8.501846 39 H 2.673777 14.053729 13.154545 9.015666 9.904724 40 H 2.673985 13.224174 11.203552 8.584131 8.006857 41 H 4.600515 10.744656 8.888660 6.237821 6.164486 42 H 11.052890 5.194037 2.567932 4.798252 6.240314 43 H 11.330580 4.807526 3.518180 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614219 2.249161 0.000000 39 H 8.328828 4.697411 2.460373 0.000000 40 H 6.550605 6.333404 4.958905 4.301268 0.000000 41 H 4.134847 4.787076 4.295933 4.958191 2.483075 42 H 2.486737 7.484864 8.832305 10.686540 8.928429 43 H 3.237850 6.969146 8.527002 10.582972 9.506634 41 42 43 41 H 0.000000 42 H 6.577372 0.000000 43 H 7.127020 1.780559 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): 0.3272167 0.0637437 0.0618389 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 2865.8974021605 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000013 0.000010 -0.000006 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2640 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1849 686. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000015 -0.000000167 -0.000001039 2 9 -0.000000167 0.000001491 0.000000332 3 9 -0.000000126 0.000001366 0.000000860 4 8 -0.000000173 0.000000907 -0.000000921 5 1 -0.000000191 0.000001348 -0.000001102 6 7 -0.000000332 0.000002680 -0.000000223 7 7 -0.000000253 0.000002010 -0.000000826 8 7 -0.000000242 0.000001715 -0.000000394 9 7 0.000000050 -0.000000727 -0.000000013 10 7 0.000000473 -0.000003914 0.000000981 11 6 -0.000000309 0.000002616 -0.000000739 12 6 -0.000000216 0.000002144 -0.000000008 13 6 -0.000000117 0.000001026 -0.000000319 14 6 -0.000000076 0.000000839 -0.000000408 15 6 -0.000000100 0.000000906 0.000000186 16 6 -0.000000103 0.000001079 0.000000025 17 6 -0.000000121 0.000001373 0.000000470 18 6 -0.000000097 0.000001216 0.000001134 19 6 -0.000000051 0.000001286 0.000001220 20 6 -0.000000098 0.000001198 0.000000775 21 6 -0.000000072 0.000000249 -0.000000028 22 6 0.000000036 -0.000000206 -0.000000316 23 6 0.000000064 -0.000000867 -0.000000876 24 6 0.000000106 -0.000001114 -0.000000337 25 6 0.000000190 -0.000001722 -0.000000067 26 6 0.000000197 -0.000002149 -0.000000393 27 6 0.000000278 -0.000002697 -0.000000159 28 6 0.000000333 -0.000002848 0.000000494 29 6 0.000000319 -0.000002457 0.000000847 30 6 0.000000255 -0.000001858 0.000000560 31 6 0.000000438 -0.000003461 0.000000693 32 1 -0.000000376 0.000002980 -0.000001007 33 1 -0.000000212 0.000002002 0.000000365 34 1 -0.000000135 0.000001058 -0.000000451 35 1 -0.000000060 0.000001159 0.000001467 36 1 0.000000005 0.000000078 0.000000274 37 1 0.000000070 -0.000001097 -0.000001229 38 1 0.000000153 -0.000002056 -0.000000890 39 1 0.000000286 -0.000003057 -0.000000418 40 1 0.000000375 -0.000002544 0.000001292 41 1 0.000000239 -0.000001532 0.000000822 42 1 -0.000000100 0.000000905 0.000000096 43 1 -0.000000122 0.000000841 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003914 RMS 0.000001146 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 0.000000038 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 29 35 DE= 9.09D-12 DEPred=-8.40D-12 R=-1.08D+00 Trust test=-1.08D+00 RLast= 3.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00060 0.00194 0.00270 0.00808 0.00875 Eigenvalues --- 0.01180 0.01404 0.01519 0.01626 0.01785 Eigenvalues --- 0.01791 0.01880 0.01902 0.02034 0.02079 Eigenvalues --- 0.02097 0.02144 0.02150 0.02179 0.02185 Eigenvalues --- 0.02205 0.02212 0.02221 0.02229 0.02344 Eigenvalues --- 0.02422 0.02494 0.02520 0.02564 0.02599 Eigenvalues --- 0.03006 0.03503 0.04407 0.04858 0.05668 Eigenvalues --- 0.05810 0.05927 0.06633 0.06736 0.06898 Eigenvalues --- 0.08298 0.08593 0.09179 0.10069 0.12581 Eigenvalues --- 0.13134 0.14209 0.15303 0.15811 0.15956 Eigenvalues --- 0.15978 0.15995 0.16001 0.16006 0.16091 Eigenvalues --- 0.16220 0.16960 0.18439 0.20044 0.21022 Eigenvalues --- 0.21997 0.22167 0.22776 0.22890 0.23818 Eigenvalues --- 0.23951 0.24298 0.24462 0.24604 0.24969 Eigenvalues --- 0.25052 0.25515 0.26122 0.27853 0.28445 Eigenvalues --- 0.29853 0.30370 0.30913 0.32167 0.32684 Eigenvalues --- 0.33328 0.33968 0.34353 0.34756 0.34988 Eigenvalues --- 0.35057 0.35248 0.35282 0.35364 0.35433 Eigenvalues --- 0.35447 0.35479 0.35574 0.35686 0.35943 Eigenvalues --- 0.36056 0.36549 0.38654 0.40696 0.42413 Eigenvalues --- 0.42496 0.44134 0.45753 0.45863 0.46141 Eigenvalues --- 0.46594 0.47749 0.47899 0.48900 0.50090 Eigenvalues --- 0.51064 0.51547 0.51813 0.52619 0.54055 Eigenvalues --- 0.54972 0.55872 0.56942 0.58514 0.60828 Eigenvalues --- 0.64507 0.69641 1.29793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.05695423D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.39949 0.60051 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 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0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.506971D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618122 5.312588 7.284429 2 9 0 -1.113995 7.942143 3.832622 3 9 0 3.890605 9.618380 3.870332 4 8 0 3.106216 5.627729 4.901539 5 1 0 3.255430 5.388008 3.965259 6 7 0 5.272908 7.439830 0.955622 7 7 0 4.363239 6.039332 2.465094 8 7 0 4.956400 7.080641 3.087588 9 7 0 2.048749 7.544105 8.478211 10 7 0 -0.372941 9.400898 15.457657 11 6 0 4.576196 6.301035 1.187997 12 6 0 5.490159 7.904702 2.173833 13 6 0 4.935428 7.172731 4.539297 14 6 0 3.532497 6.929897 5.061229 15 6 0 2.417087 8.010128 4.922025 16 6 0 1.059374 7.519474 4.584769 17 6 0 0.115837 8.375090 4.148255 18 6 0 0.349413 9.805998 4.257561 19 6 0 1.638419 10.186035 4.202720 20 6 0 2.662355 9.349266 4.360360 21 6 0 3.065470 7.582002 6.293760 22 6 0 2.282567 6.923118 7.359868 23 6 0 0.985110 5.532054 8.862340 24 6 0 1.313417 6.768398 9.347572 25 6 0 0.950694 7.317982 10.667573 26 6 0 0.329392 6.523584 11.640432 27 6 0 -0.014633 7.054599 12.873229 28 6 0 0.265962 8.398117 13.149935 29 6 0 0.891161 9.200919 12.189850 30 6 0 1.229477 8.659372 10.958736 31 6 0 -0.087945 8.953644 14.428295 32 1 0 4.216050 5.648220 0.406191 33 1 0 6.011146 8.812948 2.439981 34 1 0 0.827463 6.468520 4.705280 35 1 0 -0.477374 10.443515 4.565412 36 1 0 3.693273 8.374087 6.689694 37 1 0 0.411222 4.748240 9.334510 38 1 0 0.117422 5.478741 11.441347 39 1 0 -0.494681 6.436541 13.623408 40 1 0 1.106688 10.240161 12.411386 41 1 0 1.713366 9.271428 10.207036 42 1 0 5.320194 8.149251 4.822494 43 1 0 5.578061 6.392550 4.956269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127767 0.000000 3 F 5.946434 5.277993 0.000000 4 O 2.826996 4.930444 4.195706 0.000000 5 H 3.701805 5.062912 4.278844 0.977932 0.000000 6 N 7.611598 7.022961 3.892605 4.852682 4.163905 7 N 5.593730 5.957425 3.873972 2.772325 1.975337 8 N 5.646555 6.176323 2.861595 2.970615 2.555115 9 N 2.567143 5.634082 5.378438 4.193247 5.145053 10 N 9.353088 11.739615 12.348734 11.737673 12.702109 11 C 6.847899 6.485797 4.320849 4.050256 3.207994 12 C 6.915918 6.809393 2.893678 4.278805 3.812738 13 C 4.690459 6.138967 2.742329 2.421625 2.517370 14 C 3.350095 4.911620 2.962164 1.379442 1.911894 15 C 3.673693 3.695938 2.421526 2.480150 2.914401 16 C 3.531390 2.338355 3.596066 2.805104 3.122436 17 C 4.633720 1.341475 3.983953 4.130108 4.337417 18 C 5.564376 2.407507 3.567238 5.047039 5.296132 19 C 5.766093 3.570407 2.346286 4.839518 5.068746 20 C 5.092678 4.064397 1.349499 3.786783 4.024849 21 C 2.868184 4.863623 3.271190 2.399817 3.204935 22 C 1.743842 5.001650 4.693302 2.898243 3.850506 23 C 1.714255 5.959264 7.075316 4.494017 5.399677 24 C 2.543381 6.138785 6.690625 4.927724 5.886101 25 C 3.989076 7.167222 7.754830 6.383602 7.345585 26 C 4.701287 8.065828 9.090350 7.343432 8.292136 27 C 6.077431 9.150350 10.142781 8.678911 9.634457 28 C 6.764095 9.429980 10.036838 9.153040 10.117112 29 C 6.301645 8.686105 8.853548 8.413895 9.368669 30 C 4.985232 7.535766 7.631957 7.028702 7.982170 31 C 8.197729 10.693184 11.302270 10.584113 11.548464 32 H 7.360166 6.738835 5.279048 4.630368 3.695601 33 H 7.417537 7.312003 2.681663 4.964223 4.653027 34 H 2.934848 2.588891 4.472314 2.436834 2.758652 35 H 6.173376 2.683119 4.499247 6.012229 6.312857 36 H 3.746029 5.608855 3.088043 3.329357 4.065824 37 H 2.444980 6.542024 8.104419 5.261913 6.109638 38 H 4.422632 8.091813 9.417738 7.191952 8.108466 39 H 6.775681 9.925214 11.156940 9.470566 10.413577 40 H 7.129391 9.154644 9.004799 9.037170 9.974845 41 H 4.921698 7.098882 6.709289 6.585201 7.511238 42 H 5.273814 6.513181 2.260238 3.356489 3.552825 43 H 4.718874 6.960420 3.799045 2.588043 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616553 6.142316 0.000000 10 N 15.685357 14.231592 13.667628 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191558 14.597072 13 C 3.609427 2.431936 1.454778 4.897538 12.343180 14 C 4.488326 2.867604 2.438336 3.775516 11.377346 15 C 4.920702 3.702439 3.267601 3.605455 10.987176 16 C 5.561557 4.195160 4.197730 4.017258 11.127038 17 C 6.137018 5.131200 5.121685 4.814063 11.366343 18 C 6.382974 5.788913 5.479119 5.081121 11.230674 19 C 5.594176 5.257294 4.679316 5.042617 11.460175 20 C 4.696080 4.176207 3.468321 4.537821 11.505029 21 C 5.778297 4.326975 3.755864 2.409768 9.955303 22 C 7.086854 5.391575 5.042476 1.300380 8.874982 23 C 9.194619 7.252161 7.177536 2.308080 7.765981 24 C 9.303398 7.563164 7.249567 1.377761 6.863453 25 C 10.631010 8.975582 8.576606 2.459708 5.388455 26 C 11.808600 10.034603 9.740157 3.741296 4.831502 27 C 13.043613 11.336922 10.975910 4.879892 3.508956 28 C 13.217000 11.684065 11.179749 5.072739 2.596025 29 C 12.186427 10.799158 10.191806 4.226264 3.509488 30 C 10.858127 9.424809 8.850837 2.840428 4.833000 31 C 14.578864 13.092915 12.552497 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176775 33 H 2.152619 3.226325 2.129031 7.332855 14.510759 34 H 5.896216 4.207653 4.476577 4.108945 11.209524 35 H 7.424180 6.873114 6.558871 5.486153 10.942530 36 H 6.020604 4.873108 4.030343 2.567512 9.719341 37 H 10.054174 8.029585 8.069868 3.351359 7.730140 38 H 11.848010 9.945569 9.786066 4.095843 5.635114 39 H 13.955087 12.176416 11.879926 5.845407 3.488080 40 H 12.507349 11.277447 10.570527 4.860665 3.489044 41 H 10.080364 8.798064 8.124245 2.466772 5.651412 42 H 3.931693 3.305277 2.069824 4.942957 12.127865 43 H 4.146696 2.794013 2.086120 5.117245 12.439604 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639582 4.124008 2.681372 1.558979 0.000000 16 C 5.038918 5.058939 3.891799 2.586688 1.482521 17 C 5.741048 5.744818 4.982674 3.820428 2.455131 18 C 6.290683 5.863797 5.295754 4.364615 2.818145 19 C 5.728204 4.914953 4.479237 3.863548 2.420392 20 C 4.797748 3.855404 3.152172 2.664904 1.472724 21 C 5.476494 4.791352 2.596611 1.470540 1.576499 22 C 6.613600 6.176334 3.880154 2.616507 2.672594 23 C 8.507806 8.406013 6.081573 4.784516 4.870060 24 C 8.800160 8.378478 6.033404 4.829403 4.727097 25 C 10.200039 9.648554 7.311290 6.184449 5.969982 26 C 11.284426 10.870028 8.488998 7.328771 7.190638 27 C 12.577289 12.062441 9.693889 8.580502 8.369464 28 C 12.886576 12.165957 9.871604 8.846077 8.513306 29 C 11.959497 11.097367 8.888228 7.934193 7.521151 30 C 10.593848 9.792725 7.559985 6.563198 6.186583 31 C 14.286218 13.505086 11.233797 10.244270 9.875959 32 H 1.080321 3.136817 4.463654 4.876405 5.404409 33 H 3.152182 1.080358 2.873084 4.069462 4.440982 34 H 5.143183 5.496505 4.171192 2.767089 2.224958 35 H 7.355654 6.912067 6.324329 5.354476 3.798217 36 H 5.945231 4.882840 2.758698 2.182528 2.210378 37 H 9.280294 9.329209 7.024291 5.723890 5.842382 38 H 11.211067 10.983552 8.586098 7.380684 7.361925 39 H 13.430249 13.002560 10.608917 9.474833 9.309598 40 H 12.390265 11.378782 9.275676 8.418266 7.923428 41 H 9.917766 8.981339 6.849049 5.938967 5.478817 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900254 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631792 2.650238 22 C 3.090795 4.137317 4.655361 4.585753 3.876529 23 C 4.717305 5.573247 6.314641 6.618037 6.136129 24 C 4.828349 5.572123 6.005376 6.185093 5.775189 25 C 6.087111 6.657024 6.902174 7.105844 6.843744 26 C 7.162895 7.720518 8.079692 8.393251 8.150255 27 C 8.370673 8.825298 9.051655 9.365692 9.214158 28 C 8.646594 9.002962 9.003522 9.226752 9.159914 29 C 7.790559 8.120983 7.973758 8.082270 8.028702 30 C 6.477327 6.906784 6.855291 6.938421 6.787316 31 C 10.013400 10.298323 10.215753 10.443251 10.444328 32 H 5.561179 6.184707 6.860834 6.453649 5.634462 33 H 5.549165 6.153420 6.028678 4.910536 3.897421 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375733 3.700084 2.727557 37 H 5.537137 6.335498 7.166599 7.576998 7.139973 38 H 7.215576 7.847167 8.389622 8.767541 8.461562 39 H 9.234978 9.690677 9.989235 10.361379 10.210529 40 H 8.286152 8.528752 8.200416 8.226048 8.248201 41 H 5.925111 6.329640 6.127184 6.074037 5.923703 42 H 4.313666 5.252707 5.269974 4.253008 2.952577 43 H 4.671885 5.866791 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098629 4.722050 3.021737 2.507079 1.401264 27 C 7.283859 5.974242 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489406 5.518434 4.953959 3.764837 2.422049 30 C 5.127728 4.132243 3.772891 2.485695 1.400650 31 C 8.831539 7.726902 6.621070 5.705511 4.230507 32 H 6.302921 7.329212 9.053117 9.467227 10.897092 33 H 5.004383 6.455931 8.790449 8.600213 9.774270 34 H 2.961720 3.061180 4.264149 4.677281 6.023762 35 H 4.871056 5.274415 6.687667 6.291461 7.003192 36 H 1.085495 2.131791 4.486834 3.912322 4.945767 37 H 4.931673 3.482993 1.080118 2.212501 2.944768 38 H 6.293834 4.840718 2.721581 2.734504 2.162378 39 H 8.228638 6.868901 5.067114 4.654258 3.406319 40 H 6.951833 6.156566 5.897184 4.634957 3.406515 41 H 4.471697 3.734289 4.039985 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199787 7.344963 43 H 3.084930 4.113280 6.090406 6.132862 7.408640 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919755 13.240227 13.622340 12.748771 11.372900 33 H 11.053136 12.175979 12.160688 11.019288 9.770217 34 H 6.953233 8.232132 8.680486 7.967989 6.638310 35 H 8.128508 8.984359 8.856085 7.845316 6.853547 36 H 6.264971 7.329782 7.313122 6.227936 4.937246 37 H 2.911326 4.245371 5.282061 5.311276 4.313305 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604370 9.719721 9.744408 8.660270 7.392406 43 H 8.499632 9.715698 9.968795 9.065245 7.751018 31 32 33 34 35 31 C 0.000000 32 H 15.035611 0.000000 33 H 13.451333 4.168234 0.000000 34 H 10.077243 5.535122 6.123601 0.000000 35 H 9.982376 7.894441 7.019765 4.186019 0.000000 36 H 8.632463 6.869211 4.860576 3.972650 5.117558 37 H 6.624290 9.746875 9.768087 4.956046 7.481314 38 H 4.586826 11.772942 11.263992 6.845321 8.501838 39 H 2.673777 14.053727 13.154547 9.015658 9.904717 40 H 2.673985 13.224173 11.203551 8.584131 8.006867 41 H 4.600515 10.744656 8.888659 6.237823 6.164499 42 H 11.052892 5.194037 2.567932 4.798252 6.240315 43 H 11.330583 4.807527 3.518180 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614222 2.249158 0.000000 39 H 8.328831 4.697410 2.460373 0.000000 40 H 6.550603 6.333406 4.958905 4.301268 0.000000 41 H 4.134845 4.787077 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832309 10.686544 8.928428 43 H 3.237851 6.969145 8.527008 10.582978 9.506632 41 42 43 41 H 0.000000 42 H 6.577369 0.000000 43 H 7.127016 1.780559 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): 0.3272169 0.0637437 0.0618389 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 2865.8974914726 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000010 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2854 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2235 2143. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 2 cycles NFock= 2 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 -0.000000080 -0.000000188 -0.000001020 2 9 -0.000000079 0.000001517 0.000000347 3 9 -0.000000062 0.000001367 0.000000832 4 8 -0.000000165 0.000000894 -0.000000956 5 1 -0.000000191 0.000001341 -0.000001087 6 7 -0.000000287 0.000002697 -0.000000252 7 7 -0.000000238 0.000002053 -0.000000831 8 7 -0.000000246 0.000001714 -0.000000399 9 7 0.000000116 -0.000000712 0.000000015 10 7 0.000000481 -0.000003902 0.000001015 11 6 -0.000000333 0.000002570 -0.000000702 12 6 -0.000000242 0.000002131 0.000000022 13 6 -0.000000108 0.000001030 -0.000000375 14 6 -0.000000072 0.000000827 -0.000000414 15 6 -0.000000019 0.000000852 0.000000232 16 6 -0.000000198 0.000001114 -0.000000006 17 6 -0.000000196 0.000001361 0.000000441 18 6 -0.000000040 0.000001283 0.000001136 19 6 -0.000000166 0.000001190 0.000001255 20 6 -0.000000120 0.000001306 0.000000776 21 6 -0.000000063 0.000000275 -0.000000034 22 6 -0.000000004 -0.000000200 -0.000000284 23 6 0.000000040 -0.000000890 -0.000000918 24 6 0.000000133 -0.000001144 -0.000000391 25 6 0.000000187 -0.000001723 -0.000000076 26 6 0.000000212 -0.000002191 -0.000000330 27 6 0.000000357 -0.000002562 -0.000000071 28 6 0.000000312 -0.000002812 0.000000586 29 6 0.000000198 -0.000002507 0.000000939 30 6 0.000000208 -0.000001789 0.000000568 31 6 0.000000487 -0.000003573 0.000000452 32 1 -0.000000370 0.000002970 -0.000001017 33 1 -0.000000206 0.000002005 0.000000368 34 1 -0.000000136 0.000001007 -0.000000449 35 1 -0.000000044 0.000001132 0.000001467 36 1 0.000000022 0.000000088 0.000000289 37 1 0.000000064 -0.000001078 -0.000001239 38 1 0.000000213 -0.000002077 -0.000000874 39 1 0.000000362 -0.000003071 -0.000000421 40 1 0.000000321 -0.000002552 0.000001251 41 1 0.000000187 -0.000001514 0.000000775 42 1 -0.000000097 0.000000918 0.000000105 43 1 -0.000000135 0.000000843 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003902 RMS 0.000001147 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 0.000000043 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 29 36 DE= 3.18D-12 DEPred=-6.51D-12 R=-4.89D-01 Trust test=-4.89D-01 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00035 0.00195 0.00276 0.00670 0.00956 Eigenvalues --- 0.01069 0.01471 0.01511 0.01643 0.01784 Eigenvalues --- 0.01790 0.01879 0.01900 0.02040 0.02079 Eigenvalues --- 0.02097 0.02144 0.02150 0.02178 0.02185 Eigenvalues --- 0.02188 0.02205 0.02213 0.02223 0.02326 Eigenvalues --- 0.02431 0.02503 0.02524 0.02567 0.02603 Eigenvalues --- 0.02964 0.03506 0.04377 0.04817 0.05645 Eigenvalues --- 0.05868 0.05889 0.06634 0.06725 0.06891 Eigenvalues --- 0.08073 0.08490 0.09178 0.10467 0.12551 Eigenvalues --- 0.13018 0.14626 0.15137 0.15811 0.15961 Eigenvalues --- 0.15984 0.15995 0.16001 0.16007 0.16088 Eigenvalues --- 0.16358 0.16953 0.18482 0.19601 0.21048 Eigenvalues --- 0.22004 0.22170 0.22759 0.22884 0.23838 Eigenvalues --- 0.23954 0.24279 0.24415 0.24613 0.24975 Eigenvalues --- 0.25101 0.25613 0.26094 0.27895 0.28401 Eigenvalues --- 0.29653 0.29837 0.30796 0.32321 0.32713 Eigenvalues --- 0.33243 0.33624 0.34314 0.34762 0.34984 Eigenvalues --- 0.35051 0.35248 0.35272 0.35361 0.35427 Eigenvalues --- 0.35445 0.35461 0.35555 0.35687 0.35940 Eigenvalues --- 0.36056 0.36628 0.38613 0.40668 0.42407 Eigenvalues --- 0.42497 0.43671 0.45704 0.45777 0.46072 Eigenvalues --- 0.46562 0.47659 0.47844 0.48837 0.50061 Eigenvalues --- 0.50823 0.51417 0.51940 0.52614 0.54142 Eigenvalues --- 0.54822 0.56075 0.56836 0.58498 0.60795 Eigenvalues --- 0.64492 0.68626 1.29801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.07690550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.53471 0.46529 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 -0.00000 0.00000 0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 0.00000 -0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00089 D109 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.340584D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618109 5.312594 7.284424 2 9 0 -1.113999 7.942145 3.832620 3 9 0 3.890598 9.618381 3.870322 4 8 0 3.106214 5.627731 4.901538 5 1 0 3.255434 5.388008 3.965259 6 7 0 5.272919 7.439822 0.955625 7 7 0 4.363251 6.039325 2.465099 8 7 0 4.956404 7.080640 3.087591 9 7 0 2.048745 7.544107 8.478209 10 7 0 -0.372926 9.400892 15.457664 11 6 0 4.576213 6.301024 1.188002 12 6 0 5.490162 7.904701 2.173835 13 6 0 4.935426 7.172735 4.539300 14 6 0 3.532494 6.929900 5.061228 15 6 0 2.417084 8.010129 4.922021 16 6 0 1.059370 7.519475 4.584764 17 6 0 0.115833 8.375091 4.148253 18 6 0 0.349408 9.805999 4.257563 19 6 0 1.638414 10.186036 4.202720 20 6 0 2.662351 9.349268 4.360356 21 6 0 3.065464 7.582005 6.293757 22 6 0 2.282560 6.923121 7.359864 23 6 0 0.985099 5.532059 8.862335 24 6 0 1.313412 6.768400 9.347570 25 6 0 0.950692 7.317983 10.667572 26 6 0 0.329393 6.523584 11.640433 27 6 0 -0.014628 7.054597 12.873231 28 6 0 0.265969 8.398114 13.149939 29 6 0 0.891165 9.200917 12.189852 30 6 0 1.229476 8.659372 10.958737 31 6 0 -0.087933 8.953639 14.428300 32 1 0 4.216074 5.648204 0.406196 33 1 0 6.011143 8.812951 2.439982 34 1 0 0.827461 6.468520 4.705271 35 1 0 -0.477378 10.443516 4.565418 36 1 0 3.693265 8.374090 6.689693 37 1 0 0.411209 4.748246 9.334504 38 1 0 0.117423 5.478741 11.441347 39 1 0 -0.494673 6.436537 13.623410 40 1 0 1.106693 10.240159 12.411389 41 1 0 1.713364 9.271429 10.207036 42 1 0 5.320188 8.149257 4.822494 43 1 0 5.578060 6.392558 4.956276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127758 0.000000 3 F 5.946435 5.277991 0.000000 4 O 2.826997 4.930447 4.195706 0.000000 5 H 3.701806 5.062920 4.278844 0.977932 0.000000 6 N 7.611598 7.022974 3.892607 4.852681 4.163903 7 N 5.593732 5.957442 3.873976 2.772325 1.975337 8 N 5.646556 6.176330 2.861597 2.970614 2.555113 9 N 2.567143 5.634083 5.378444 4.193247 5.145054 10 N 9.353088 11.739624 12.348741 11.737672 12.702110 11 C 6.847900 6.485816 4.320853 4.050256 3.207992 12 C 6.915918 6.809399 2.893678 4.278804 3.812736 13 C 4.690461 6.138969 2.742331 2.421626 2.517369 14 C 3.350097 4.911621 2.962165 1.379442 1.911895 15 C 3.673690 3.695939 2.421527 2.480150 2.914403 16 C 3.531385 2.338355 3.596065 2.805105 3.122441 17 C 4.633712 1.341475 3.983951 4.130110 4.337424 18 C 5.564367 2.407507 3.567238 5.047040 5.296138 19 C 5.766086 3.570406 2.346286 4.839518 5.068749 20 C 5.092676 4.064397 1.349499 3.786784 4.024852 21 C 2.868184 4.863621 3.271194 2.399818 3.204936 22 C 1.743842 5.001647 4.693305 2.898243 3.850507 23 C 1.714255 5.959259 7.075319 4.494018 5.399678 24 C 2.543381 6.138785 6.690630 4.927725 5.886102 25 C 3.989076 7.167224 7.754836 6.383603 7.345586 26 C 4.701287 8.065831 9.090356 7.343432 8.292137 27 C 6.077431 9.150355 10.142788 8.678911 9.634458 28 C 6.764095 9.429986 10.036846 9.153040 10.117113 29 C 6.301645 8.686111 8.853556 8.413895 9.368670 30 C 4.985232 7.535770 7.631965 7.028702 7.982171 31 C 8.197729 10.693192 11.302278 10.584113 11.548465 32 H 7.360168 6.738860 5.279053 4.630368 3.695600 33 H 7.417537 7.312003 2.681660 4.964221 4.653024 34 H 2.934845 2.588892 4.472312 2.436835 2.758655 35 H 6.173363 2.683120 4.499247 6.012229 6.312863 36 H 3.746030 5.608854 3.088050 3.329357 4.065824 37 H 2.444980 6.542017 8.104421 5.261914 6.109640 38 H 4.422632 8.091816 9.417743 7.191952 8.108467 39 H 6.775681 9.925220 11.156947 9.470566 10.413578 40 H 7.129391 9.154650 9.004808 9.037170 9.974847 41 H 4.921698 7.098884 6.709297 6.585202 7.511239 42 H 5.273817 6.513180 2.260239 3.356490 3.552824 43 H 4.718877 6.960423 3.799047 2.588045 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185075 6.616555 6.142316 0.000000 10 N 15.685359 14.231593 13.667626 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815400 15.418379 12 C 1.321871 2.198724 1.341240 7.191558 14.597071 13 C 3.609427 2.431936 1.454778 4.897535 12.343174 14 C 4.488327 2.867607 2.438336 3.775516 11.377345 15 C 4.920706 3.702446 3.267603 3.605457 10.987180 16 C 5.561563 4.195170 4.197734 4.017261 11.127046 17 C 6.137030 5.131216 5.121693 4.814063 11.366350 18 C 6.382989 5.788929 5.479127 5.081118 11.230678 19 C 5.594189 5.257307 4.679322 5.042616 11.460178 20 C 4.696088 4.176216 3.468325 4.537823 11.505034 21 C 5.778299 4.326978 3.755865 2.409768 9.955302 22 C 7.086855 5.391577 5.042477 1.300380 8.874982 23 C 9.194620 7.252163 7.177537 2.308080 7.765981 24 C 9.303400 7.563166 7.249567 1.377761 6.863453 25 C 10.631012 8.975583 8.576606 2.459708 5.388455 26 C 11.808601 10.034604 9.740156 3.741296 4.831501 27 C 13.043615 11.336923 10.975909 4.879892 3.508956 28 C 13.217003 11.684066 11.179747 5.072738 2.596025 29 C 12.186430 10.799161 10.191805 4.226264 3.509488 30 C 10.858130 9.424812 8.850837 2.840428 4.833000 31 C 14.578867 13.092916 12.552495 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570248 16.176781 33 H 2.152620 3.226325 2.129031 7.332854 14.510756 34 H 5.896217 4.207659 4.476578 4.108952 11.209535 35 H 7.424197 6.873131 6.558879 5.486147 10.942531 36 H 6.020606 4.873110 4.030343 2.567510 9.719338 37 H 10.054175 8.029586 8.069869 3.351359 7.730140 38 H 11.848010 9.945569 9.786064 4.095843 5.635114 39 H 13.955088 12.176417 11.879924 5.845407 3.488080 40 H 12.507352 11.277449 10.570527 4.860665 3.489044 41 H 10.080368 8.798067 8.124245 2.466772 5.651412 42 H 3.931693 3.305277 2.069824 4.942954 12.127859 43 H 4.146696 2.794011 2.086120 5.117240 12.439592 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060384 3.622118 1.516442 0.000000 15 C 4.639588 4.124009 2.681372 1.558978 0.000000 16 C 5.038928 5.058941 3.891800 2.586689 1.482521 17 C 5.741066 5.744824 4.982676 3.820428 2.455131 18 C 6.290703 5.863805 5.295755 4.364615 2.818145 19 C 5.728221 4.914960 4.479237 3.863548 2.420391 20 C 4.797759 3.855407 3.152172 2.664904 1.472725 21 C 5.476497 4.791352 2.596610 1.470540 1.576498 22 C 6.613603 6.176335 3.880154 2.616508 2.672595 23 C 8.507808 8.406013 6.081574 4.784516 4.870060 24 C 8.800163 8.378478 6.033402 4.829403 4.727099 25 C 10.200042 9.648554 7.311287 6.184449 5.969985 26 C 11.284428 10.870027 8.488994 7.328771 7.190641 27 C 12.577292 12.062440 9.693885 8.580502 8.369468 28 C 12.886579 12.165957 9.871600 8.846077 8.513310 29 C 11.959501 11.097367 8.888224 7.934193 7.521155 30 C 10.593853 9.792725 7.559982 6.563198 6.186587 31 C 14.286221 13.505085 11.233792 10.244269 9.875963 32 H 1.080321 3.136817 4.463654 4.876407 5.404418 33 H 3.152183 1.080358 2.873084 4.069461 4.440980 34 H 5.143188 5.496505 4.171192 2.767089 2.224958 35 H 7.355676 6.912075 6.324329 5.354474 3.798216 36 H 5.945234 4.882841 2.758697 2.182529 2.210378 37 H 9.280295 9.329210 7.024292 5.723891 5.842381 38 H 11.211068 10.983551 8.586095 7.380684 7.361927 39 H 13.430251 13.002559 10.608913 9.474832 9.309602 40 H 12.390269 11.378782 9.275671 8.418265 7.923433 41 H 9.917771 8.981340 6.849046 5.938967 5.478821 42 H 4.144756 2.665351 1.087123 2.177080 2.908140 43 H 3.900252 3.168009 1.093400 2.117568 3.550983 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453962 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732626 4.058226 3.631788 2.650238 22 C 3.090795 4.137314 4.655356 4.585749 3.876530 23 C 4.717304 5.573242 6.314634 6.618031 6.136129 24 C 4.828351 5.572122 6.005371 6.185091 5.775190 25 C 6.087115 6.657025 6.902173 7.105843 6.843747 26 C 7.162900 7.720521 8.079692 8.393251 8.150258 27 C 8.370679 8.825302 9.051656 9.365693 9.214161 28 C 8.646601 9.002967 9.003524 9.226754 9.159919 29 C 7.790566 8.120988 7.973759 8.082272 8.028706 30 C 6.477332 6.906786 6.855290 6.938422 6.787320 31 C 10.013408 10.298330 10.215756 10.443254 10.444333 32 H 5.561192 6.184730 6.860859 6.453669 5.634475 33 H 5.549164 6.153421 6.028680 4.910537 3.897419 34 H 1.082964 2.109905 3.401139 3.837985 3.432855 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388273 4.375729 3.700081 2.727557 37 H 5.537135 6.335491 7.166591 7.576991 7.139972 38 H 7.215580 7.847169 8.389621 8.767540 8.461565 39 H 9.234985 9.690682 9.989237 10.361380 10.210533 40 H 8.286159 8.528757 8.200418 8.226050 8.248206 41 H 5.925115 6.329642 6.127183 6.074037 5.923707 42 H 4.313665 5.252705 5.269971 4.253005 2.952574 43 H 4.671886 5.866794 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098629 4.722050 3.021738 2.507079 1.401264 27 C 7.283858 5.974242 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489405 5.518434 4.953959 3.764837 2.422049 30 C 5.127728 4.132243 3.772891 2.485695 1.400650 31 C 8.831538 7.726902 6.621070 5.705511 4.230506 32 H 6.302925 7.329215 9.053120 9.467230 10.897097 33 H 5.004382 6.455930 8.790449 8.600212 9.774269 34 H 2.961721 3.061183 4.264151 4.677287 6.023770 35 H 4.871050 5.274406 6.687656 6.291453 7.003187 36 H 1.085495 2.131791 4.486834 3.912321 4.945765 37 H 4.931673 3.482993 1.080118 2.212501 2.944768 38 H 6.293834 4.840718 2.721582 2.734504 2.162378 39 H 8.228638 6.868900 5.067114 4.654258 3.406319 40 H 6.951833 6.156566 5.897183 4.634957 3.406515 41 H 4.471697 3.734289 4.039985 2.676527 2.147024 42 H 2.751395 4.143530 6.477888 6.199785 7.344961 43 H 3.084928 4.113278 6.090406 6.132858 7.408633 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919759 13.240231 13.622346 12.748778 11.372907 33 H 11.053134 12.175976 12.160686 11.019286 9.770215 34 H 6.953241 8.232142 8.680496 7.967999 6.638319 35 H 8.128504 8.984356 8.856084 7.845314 6.853542 36 H 6.264969 7.329780 7.313119 6.227934 4.937244 37 H 2.911327 4.245371 5.282061 5.311275 4.313304 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604367 9.719717 9.744403 8.660265 7.392402 43 H 8.499625 9.715690 9.968785 9.065235 7.751010 31 32 33 34 35 31 C 0.000000 32 H 15.035616 0.000000 33 H 13.451330 4.168234 0.000000 34 H 10.077254 5.535130 6.123598 0.000000 35 H 9.982376 7.894468 7.019767 4.186019 0.000000 36 H 8.632461 6.869215 4.860576 3.972652 5.117551 37 H 6.624290 9.746877 9.768087 4.956047 7.481301 38 H 4.586826 11.772944 11.263990 6.845329 8.501833 39 H 2.673777 14.053731 13.154545 9.015668 9.904716 40 H 2.673985 13.224181 11.203549 8.584141 8.006866 41 H 4.600514 10.744662 8.888657 6.237831 6.164494 42 H 11.052887 5.194037 2.567932 4.798251 6.240311 43 H 11.330571 4.807525 3.518181 4.757832 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614221 2.249159 0.000000 39 H 8.328828 4.697410 2.460373 0.000000 40 H 6.550601 6.333405 4.958905 4.301268 0.000000 41 H 4.134843 4.787077 4.295933 4.958191 2.483075 42 H 2.486736 7.484864 8.832306 10.686540 8.928423 43 H 3.237848 6.969146 8.527002 10.582969 9.506622 41 42 43 41 H 0.000000 42 H 6.577365 0.000000 43 H 7.127009 1.780559 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): 0.3272164 0.0637437 0.0618389 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 2865.8971373214 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000013 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2136. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2405 1977. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2136. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2928 1772. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 0.000000016 -0.000000102 -0.000001044 2 9 -0.000000197 0.000001487 0.000000319 3 9 -0.000000136 0.000001378 0.000000865 4 8 -0.000000156 0.000000909 -0.000000916 5 1 -0.000000197 0.000001344 -0.000001096 6 7 -0.000000330 0.000002653 -0.000000188 7 7 -0.000000290 0.000002001 -0.000000788 8 7 -0.000000212 0.000001689 -0.000000402 9 7 0.000000099 -0.000000727 -0.000000044 10 7 0.000000477 -0.000003932 0.000000945 11 6 -0.000000285 0.000002688 -0.000000792 12 6 -0.000000223 0.000002156 -0.000000042 13 6 -0.000000117 0.000001037 -0.000000308 14 6 -0.000000101 0.000000834 -0.000000349 15 6 -0.000000185 0.000000988 0.000000121 16 6 -0.000000027 0.000001068 0.000000048 17 6 -0.000000082 0.000001388 0.000000496 18 6 -0.000000186 0.000001168 0.000001113 19 6 -0.000000016 0.000001376 0.000001222 20 6 -0.000000060 0.000001055 0.000000815 21 6 -0.000000044 0.000000228 -0.000000020 22 6 0.000000027 -0.000000226 -0.000000354 23 6 0.000000044 -0.000000922 -0.000000849 24 6 0.000000095 -0.000001100 -0.000000344 25 6 0.000000186 -0.000001723 -0.000000048 26 6 0.000000209 -0.000002169 -0.000000386 27 6 0.000000281 -0.000002846 -0.000000198 28 6 0.000000343 -0.000002868 0.000000447 29 6 0.000000358 -0.000002388 0.000000728 30 6 0.000000253 -0.000001840 0.000000533 31 6 0.000000384 -0.000003363 0.000000906 32 1 -0.000000388 0.000002981 -0.000000993 33 1 -0.000000205 0.000001985 0.000000362 34 1 -0.000000143 0.000001092 -0.000000447 35 1 -0.000000060 0.000001159 0.000001447 36 1 -0.000000009 0.000000061 0.000000264 37 1 0.000000062 -0.000001098 -0.000001230 38 1 0.000000187 -0.000002054 -0.000000877 39 1 0.000000310 -0.000003065 -0.000000383 40 1 0.000000340 -0.000002513 0.000001294 41 1 0.000000199 -0.000001527 0.000000819 42 1 -0.000000088 0.000000897 0.000000087 43 1 -0.000000133 0.000000841 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003932 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000024 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 29 37 DE= -5.00D-12 DEPred=-3.34D-12 R= 1.50D+00 Trust test= 1.50D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00039 0.00201 0.00253 0.00686 0.00908 Eigenvalues --- 0.01202 0.01436 0.01510 0.01613 0.01783 Eigenvalues --- 0.01790 0.01878 0.01900 0.02033 0.02078 Eigenvalues --- 0.02097 0.02144 0.02150 0.02178 0.02185 Eigenvalues --- 0.02193 0.02205 0.02213 0.02225 0.02342 Eigenvalues --- 0.02433 0.02495 0.02521 0.02569 0.02596 Eigenvalues --- 0.02957 0.03506 0.04398 0.04867 0.05641 Eigenvalues --- 0.05817 0.05895 0.06630 0.06732 0.06878 Eigenvalues --- 0.08076 0.08536 0.09150 0.10102 0.12481 Eigenvalues --- 0.13188 0.14412 0.15092 0.15813 0.15947 Eigenvalues --- 0.15976 0.15994 0.16001 0.16006 0.16089 Eigenvalues --- 0.16267 0.16922 0.18511 0.19685 0.21049 Eigenvalues --- 0.21998 0.22286 0.22662 0.22893 0.23821 Eigenvalues --- 0.23966 0.24253 0.24421 0.24620 0.24975 Eigenvalues --- 0.25089 0.25568 0.26097 0.27986 0.28413 Eigenvalues --- 0.29747 0.30063 0.30619 0.32260 0.32742 Eigenvalues --- 0.33261 0.33548 0.34308 0.34819 0.34986 Eigenvalues --- 0.35047 0.35248 0.35275 0.35362 0.35433 Eigenvalues --- 0.35439 0.35468 0.35558 0.35682 0.35942 Eigenvalues --- 0.36059 0.36476 0.38733 0.40679 0.42429 Eigenvalues --- 0.42494 0.43902 0.45584 0.45765 0.45937 Eigenvalues --- 0.46556 0.47397 0.47855 0.48852 0.50136 Eigenvalues --- 0.50892 0.51539 0.51780 0.52630 0.54085 Eigenvalues --- 0.54942 0.56176 0.56941 0.58516 0.60741 Eigenvalues --- 0.64493 0.68493 1.29735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.14316036D-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: 0.90659 0.09341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 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0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 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 0.000008 0.000004 NO Predicted change in Energy=-1.627193D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618120 5.312589 7.284429 2 9 0 -1.113994 7.942145 3.832620 3 9 0 3.890606 9.618379 3.870333 4 8 0 3.106215 5.627728 4.901539 5 1 0 3.255429 5.388008 3.965259 6 7 0 5.272910 7.439830 0.955623 7 7 0 4.363237 6.039333 2.465094 8 7 0 4.956400 7.080640 3.087589 9 7 0 2.048749 7.544105 8.478211 10 7 0 -0.372940 9.400898 15.457657 11 6 0 4.576196 6.301036 1.187997 12 6 0 5.490161 7.904701 2.173834 13 6 0 4.935428 7.172730 4.539298 14 6 0 3.532497 6.929897 5.061229 15 6 0 2.417087 8.010128 4.922025 16 6 0 1.059374 7.519475 4.584768 17 6 0 0.115838 8.375091 4.148254 18 6 0 0.349414 9.805999 4.257560 19 6 0 1.638420 10.186036 4.202720 20 6 0 2.662356 9.349266 4.360360 21 6 0 3.065469 7.582001 6.293760 22 6 0 2.282566 6.923118 7.359867 23 6 0 0.985108 5.532055 8.862340 24 6 0 1.313416 6.768398 9.347572 25 6 0 0.950694 7.317982 10.667573 26 6 0 0.329397 6.523583 11.640435 27 6 0 -0.014628 7.054598 12.873231 28 6 0 0.265963 8.398117 13.149936 29 6 0 0.891157 9.200920 12.189848 30 6 0 1.229472 8.659373 10.958734 31 6 0 -0.087944 8.953643 14.428295 32 1 0 4.216049 5.648223 0.406190 33 1 0 6.011149 8.812946 2.439983 34 1 0 0.827463 6.468520 4.705279 35 1 0 -0.477373 10.443516 4.565410 36 1 0 3.693272 8.374086 6.689695 37 1 0 0.411219 4.748241 9.334510 38 1 0 0.117430 5.478739 11.441351 39 1 0 -0.494672 6.436538 13.623411 40 1 0 1.106680 10.240163 12.411383 41 1 0 1.713358 9.271430 10.207033 42 1 0 5.320194 8.149249 4.822495 43 1 0 5.578060 6.392548 4.956269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127767 0.000000 3 F 5.946434 5.277993 0.000000 4 O 2.826996 4.930444 4.195706 0.000000 5 H 3.701805 5.062911 4.278844 0.977932 0.000000 6 N 7.611599 7.022961 3.892605 4.852683 4.163906 7 N 5.593730 5.957423 3.873971 2.772325 1.975337 8 N 5.646556 6.176322 2.861595 2.970615 2.555115 9 N 2.567143 5.634084 5.378437 4.193247 5.145053 10 N 9.353088 11.739617 12.348733 11.737673 12.702109 11 C 6.847899 6.485795 4.320848 4.050256 3.207994 12 C 6.915918 6.809393 2.893679 4.278805 3.812738 13 C 4.690459 6.138966 2.742329 2.421625 2.517370 14 C 3.350096 4.911620 2.962164 1.379442 1.911894 15 C 3.673693 3.695938 2.421526 2.480150 2.914401 16 C 3.531390 2.338355 3.596066 2.805104 3.122435 17 C 4.633720 1.341475 3.983953 4.130108 4.337417 18 C 5.564377 2.407507 3.567238 5.047039 5.296131 19 C 5.766093 3.570407 2.346286 4.839518 5.068745 20 C 5.092678 4.064397 1.349499 3.786783 4.024849 21 C 2.868184 4.863623 3.271190 2.399817 3.204935 22 C 1.743842 5.001651 4.693301 2.898243 3.850506 23 C 1.714255 5.959266 7.075316 4.494017 5.399677 24 C 2.543381 6.138787 6.690624 4.927725 5.886102 25 C 3.989076 7.167224 7.754829 6.383603 7.345585 26 C 4.701287 8.065833 9.090349 7.343432 8.292136 27 C 6.077431 9.150355 10.142781 8.678911 9.634457 28 C 6.764095 9.429982 10.036837 9.153040 10.117112 29 C 6.301645 8.686104 8.853547 8.413895 9.368669 30 C 4.985232 7.535765 7.631956 7.028702 7.982170 31 C 8.197729 10.693186 11.302269 10.584113 11.548465 32 H 7.360167 6.738832 5.279048 4.630368 3.695602 33 H 7.417538 7.312004 2.681665 4.964223 4.653027 34 H 2.934848 2.588891 4.472314 2.436834 2.758652 35 H 6.173376 2.683119 4.499247 6.012229 6.312857 36 H 3.746029 5.608856 3.088042 3.329357 4.065824 37 H 2.444980 6.542025 8.104419 5.261913 6.109639 38 H 4.422632 8.091821 9.417738 7.191952 8.108466 39 H 6.775681 9.925221 11.156940 9.470566 10.413577 40 H 7.129391 9.154641 9.004798 9.037171 9.974846 41 H 4.921698 7.098877 6.709288 6.585202 7.511238 42 H 5.273814 6.513181 2.260238 3.356489 3.552825 43 H 4.718874 6.960419 3.799045 2.588043 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616553 6.142316 0.000000 10 N 15.685357 14.231591 13.667628 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191558 14.597072 13 C 3.609427 2.431936 1.454778 4.897537 12.343179 14 C 4.488327 2.867604 2.438336 3.775516 11.377346 15 C 4.920702 3.702438 3.267601 3.605455 10.987176 16 C 5.561558 4.195158 4.197730 4.017259 11.127039 17 C 6.137018 5.131198 5.121685 4.814064 11.366345 18 C 6.382974 5.788910 5.479118 5.081122 11.230676 19 C 5.594175 5.257292 4.679315 5.042618 11.460176 20 C 4.696081 4.176205 3.468321 4.537821 11.505029 21 C 5.778297 4.326975 3.755864 2.409768 9.955303 22 C 7.086854 5.391575 5.042476 1.300380 8.874982 23 C 9.194619 7.252161 7.177536 2.308080 7.765981 24 C 9.303399 7.563164 7.249567 1.377761 6.863453 25 C 10.631010 8.975581 8.576606 2.459708 5.388455 26 C 11.808600 10.034602 9.740156 3.741296 4.831502 27 C 13.043613 11.336921 10.975910 4.879892 3.508956 28 C 13.217001 11.684065 11.179748 5.072739 2.596025 29 C 12.186428 10.799158 10.191806 4.226264 3.509488 30 C 10.858127 9.424809 8.850837 2.840429 4.833000 31 C 14.578864 13.092914 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176775 33 H 2.152620 3.226325 2.129031 7.332855 14.510759 34 H 5.896216 4.207652 4.476577 4.108946 11.209525 35 H 7.424180 6.873112 6.558870 5.486155 10.942532 36 H 6.020604 4.873107 4.030342 2.567512 9.719341 37 H 10.054175 8.029585 8.069868 3.351359 7.730139 38 H 11.848010 9.945568 9.786064 4.095843 5.635114 39 H 13.955087 12.176416 11.879925 5.845407 3.488080 40 H 12.507349 11.277447 10.570528 4.860665 3.489044 41 H 10.080365 8.798064 8.124245 2.466772 5.651412 42 H 3.931693 3.305276 2.069824 4.942956 12.127864 43 H 4.146696 2.794013 2.086120 5.117245 12.439603 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622119 1.516442 0.000000 15 C 4.639581 4.124009 2.681372 1.558979 0.000000 16 C 5.038917 5.058940 3.891799 2.586688 1.482521 17 C 5.741046 5.744819 4.982674 3.820428 2.455131 18 C 6.290681 5.863797 5.295754 4.364615 2.818145 19 C 5.728203 4.914954 4.479237 3.863549 2.420392 20 C 4.797747 3.855404 3.152172 2.664904 1.472724 21 C 5.476494 4.791352 2.596611 1.470540 1.576499 22 C 6.613600 6.176335 3.880154 2.616507 2.672594 23 C 8.507807 8.406013 6.081573 4.784516 4.870060 24 C 8.800161 8.378478 6.033403 4.829403 4.727098 25 C 10.200039 9.648554 7.311290 6.184449 5.969983 26 C 11.284426 10.870027 8.488996 7.328771 7.190639 27 C 12.577289 12.062440 9.693887 8.580502 8.369465 28 C 12.886576 12.165957 9.871604 8.846077 8.513306 29 C 11.959497 11.097367 8.888228 7.934194 7.521150 30 C 10.593848 9.792725 7.559986 6.563199 6.186583 31 C 14.286218 13.505086 11.233797 10.244270 9.875959 32 H 1.080321 3.136817 4.463654 4.876405 5.404408 33 H 3.152182 1.080358 2.873084 4.069463 4.440983 34 H 5.143182 5.496506 4.171192 2.767088 2.224958 35 H 7.355652 6.912067 6.324329 5.354476 3.798217 36 H 5.945231 4.882840 2.758698 2.182528 2.210378 37 H 9.280295 9.329210 7.024291 5.723890 5.842382 38 H 11.211067 10.983551 8.586096 7.380683 7.361926 39 H 13.430249 13.002559 10.608915 9.474833 9.309600 40 H 12.390264 11.378782 9.275677 8.418266 7.923427 41 H 9.917766 8.981340 6.849051 5.938968 5.478816 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900254 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631792 2.650238 22 C 3.090796 4.137318 4.655362 4.585754 3.876530 23 C 4.717306 5.573248 6.314642 6.618037 6.136130 24 C 4.828350 5.572125 6.005377 6.185094 5.775189 25 C 6.087112 6.657025 6.902176 7.105845 6.843744 26 C 7.162897 7.720522 8.079697 8.393254 8.150256 27 C 8.370676 8.825302 9.051659 9.365695 9.214159 28 C 8.646595 9.002963 9.003524 9.226753 9.159914 29 C 7.790558 8.120982 7.973757 8.082269 8.028701 30 C 6.477326 6.906783 6.855290 6.938420 6.787316 31 C 10.013401 10.298325 10.215755 10.443252 10.444328 32 H 5.561177 6.184705 6.860832 6.453647 5.634460 33 H 5.549166 6.153422 6.028680 4.910537 3.897423 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375733 3.700085 2.727557 37 H 5.537137 6.335498 7.166600 7.576998 7.139973 38 H 7.215580 7.847173 8.389628 8.767545 8.461564 39 H 9.234982 9.690682 9.989240 10.361382 10.210530 40 H 8.286150 8.528749 8.200413 8.226046 8.248199 41 H 5.925108 6.329636 6.127180 6.074034 5.923701 42 H 4.313667 5.252707 5.269974 4.253009 2.952578 43 H 4.671885 5.866791 6.283198 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098629 4.722050 3.021737 2.507079 1.401264 27 C 7.283858 5.974242 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489406 5.518434 4.953959 3.764837 2.422049 30 C 5.127729 4.132243 3.772891 2.485695 1.400650 31 C 8.831539 7.726902 6.621070 5.705511 4.230507 32 H 6.302921 7.329211 9.053118 9.467227 10.897092 33 H 5.004383 6.455931 8.790450 8.600213 9.774270 34 H 2.961720 3.061180 4.264150 4.677282 6.023763 35 H 4.871057 5.274416 6.687669 6.291463 7.003194 36 H 1.085495 2.131791 4.486834 3.912322 4.945767 37 H 4.931673 3.482993 1.080118 2.212501 2.944768 38 H 6.293833 4.840718 2.721581 2.734504 2.162378 39 H 8.228638 6.868900 5.067114 4.654258 3.406319 40 H 6.951833 6.156566 5.897183 4.634957 3.406515 41 H 4.471698 3.734290 4.039985 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199786 7.344963 43 H 3.084931 4.113280 6.090407 6.132862 7.408640 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919755 13.240228 13.622340 12.748771 11.372900 33 H 11.053136 12.175978 12.160688 11.019288 9.770217 34 H 6.953236 8.232135 8.680487 7.967988 6.638309 35 H 8.128513 8.984364 8.856088 7.845316 6.853545 36 H 6.264970 7.329782 7.313121 6.227937 4.937246 37 H 2.911327 4.245371 5.282061 5.311275 4.313304 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604368 9.719719 9.744407 8.660270 7.392406 43 H 8.499630 9.715697 9.968795 9.065246 7.751020 31 32 33 34 35 31 C 0.000000 32 H 15.035611 0.000000 33 H 13.451333 4.168234 0.000000 34 H 10.077244 5.535121 6.123602 0.000000 35 H 9.982378 7.894438 7.019766 4.186018 0.000000 36 H 8.632463 6.869211 4.860576 3.972650 5.117559 37 H 6.624290 9.746876 9.768088 4.956046 7.481315 38 H 4.586826 11.772942 11.263991 6.845325 8.501845 39 H 2.673777 14.053728 13.154547 9.015661 9.904724 40 H 2.673985 13.224173 11.203552 8.584130 8.006864 41 H 4.600515 10.744655 8.888660 6.237821 6.164495 42 H 11.052891 5.194037 2.567932 4.798252 6.240316 43 H 11.330582 4.807527 3.518179 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614221 2.249159 0.000000 39 H 8.328829 4.697410 2.460373 0.000000 40 H 6.550604 6.333405 4.958905 4.301268 0.000000 41 H 4.134846 4.787077 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832306 10.686542 8.928429 43 H 3.237852 6.969145 8.527005 10.582976 9.506635 41 42 43 41 H 0.000000 42 H 6.577371 0.000000 43 H 7.127020 1.780559 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): 0.3272168 0.0637437 0.0618389 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 2865.8974612669 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000010 -0.000004 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2666. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1761 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1794 1302. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000068 -0.000000215 -0.000001044 2 9 -0.000000114 0.000001502 0.000000346 3 9 -0.000000069 0.000001365 0.000000833 4 8 -0.000000163 0.000000926 -0.000000931 5 1 -0.000000193 0.000001332 -0.000001113 6 7 -0.000000305 0.000002694 -0.000000255 7 7 -0.000000224 0.000002019 -0.000000856 8 7 -0.000000234 0.000001708 -0.000000379 9 7 0.000000031 -0.000000718 0.000000085 10 7 0.000000497 -0.000003927 0.000000976 11 6 -0.000000328 0.000002561 -0.000000696 12 6 -0.000000255 0.000002172 0.000000008 13 6 -0.000000158 0.000001037 -0.000000333 14 6 -0.000000064 0.000000888 -0.000000407 15 6 -0.000000042 0.000000795 0.000000260 16 6 -0.000000181 0.000001107 -0.000000002 17 6 -0.000000157 0.000001368 0.000000438 18 6 -0.000000025 0.000001336 0.000001134 19 6 -0.000000225 0.000001166 0.000001256 20 6 -0.000000071 0.000001299 0.000000773 21 6 -0.000000030 0.000000270 -0.000000105 22 6 0.000000003 -0.000000215 -0.000000300 23 6 0.000000051 -0.000000829 -0.000000895 24 6 0.000000145 -0.000001114 -0.000000354 25 6 0.000000182 -0.000001732 -0.000000079 26 6 0.000000230 -0.000002137 -0.000000431 27 6 0.000000288 -0.000002733 -0.000000146 28 6 0.000000353 -0.000002861 0.000000455 29 6 0.000000319 -0.000002428 0.000000813 30 6 0.000000224 -0.000001892 0.000000542 31 6 0.000000394 -0.000003425 0.000000769 32 1 -0.000000354 0.000002964 -0.000001012 33 1 -0.000000207 0.000002010 0.000000368 34 1 -0.000000136 0.000001010 -0.000000450 35 1 -0.000000038 0.000001126 0.000001473 36 1 0.000000019 0.000000084 0.000000293 37 1 0.000000071 -0.000001083 -0.000001240 38 1 0.000000180 -0.000002056 -0.000000872 39 1 0.000000314 -0.000003061 -0.000000391 40 1 0.000000350 -0.000002534 0.000001296 41 1 0.000000214 -0.000001522 0.000000809 42 1 -0.000000102 0.000000907 0.000000098 43 1 -0.000000121 0.000000839 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003927 RMS 0.000001147 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 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 29 38 DE= 3.46D-11 DEPred=-1.63D-12 R=-2.12D+01 Trust test=-2.12D+01 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00041 0.00189 0.00267 0.00681 0.00921 Eigenvalues --- 0.01141 0.01442 0.01511 0.01637 0.01782 Eigenvalues --- 0.01791 0.01878 0.01900 0.02036 0.02078 Eigenvalues --- 0.02097 0.02144 0.02150 0.02178 0.02185 Eigenvalues --- 0.02190 0.02205 0.02213 0.02226 0.02335 Eigenvalues --- 0.02434 0.02501 0.02522 0.02565 0.02600 Eigenvalues --- 0.02957 0.03516 0.04399 0.04894 0.05683 Eigenvalues --- 0.05823 0.05916 0.06655 0.06731 0.06891 Eigenvalues --- 0.08084 0.08492 0.09164 0.10283 0.12550 Eigenvalues --- 0.13096 0.14534 0.15176 0.15810 0.15933 Eigenvalues --- 0.15979 0.15994 0.16001 0.16006 0.16091 Eigenvalues --- 0.16305 0.16967 0.18528 0.19719 0.21039 Eigenvalues --- 0.22001 0.22233 0.22735 0.22864 0.23827 Eigenvalues --- 0.23962 0.24307 0.24430 0.24621 0.24974 Eigenvalues --- 0.25089 0.25607 0.26100 0.27986 0.28484 Eigenvalues --- 0.29839 0.30092 0.30613 0.32343 0.32691 Eigenvalues --- 0.33015 0.33450 0.34331 0.34786 0.34984 Eigenvalues --- 0.35029 0.35247 0.35279 0.35364 0.35419 Eigenvalues --- 0.35435 0.35457 0.35562 0.35682 0.35942 Eigenvalues --- 0.36060 0.36348 0.38948 0.40675 0.42444 Eigenvalues --- 0.42492 0.44001 0.45759 0.45869 0.46016 Eigenvalues --- 0.46564 0.47516 0.47861 0.48938 0.50112 Eigenvalues --- 0.50919 0.51546 0.51820 0.52655 0.54112 Eigenvalues --- 0.54991 0.56342 0.56917 0.58515 0.60726 Eigenvalues --- 0.64497 0.68296 1.29704 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.06731159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.12798363D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 0.00000 -0.00000 -0.00000 2.51659 R32 2.79248 0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58539 -0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 -0.00000 0.00000 0.00000 0.00000 2.78759 R37 2.64801 -0.00000 0.00000 0.00000 0.00000 2.64801 R38 2.64685 -0.00000 0.00000 -0.00000 -0.00000 2.64685 R39 2.61856 0.00000 0.00000 -0.00000 -0.00000 2.61856 R40 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R43 2.64368 -0.00000 0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 0.00000 0.00000 0.00000 0.00000 2.71757 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 -0.00000 0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 0.00000 0.00000 0.00000 0.00000 1.87034 A3 1.79467 0.00000 0.00000 -0.00000 -0.00000 1.79467 A4 1.79475 0.00000 0.00000 0.00000 0.00000 1.79475 A5 1.91189 0.00000 0.00000 -0.00000 -0.00000 1.91189 A6 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A7 2.27402 0.00000 0.00000 0.00000 0.00000 2.27403 A8 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99894 -0.00000 0.00000 -0.00000 -0.00000 1.99894 A10 2.15931 0.00000 0.00000 -0.00000 -0.00000 2.15931 A11 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21673 0.00000 0.00000 0.00000 0.00000 2.21673 A14 2.14194 0.00000 0.00000 -0.00000 -0.00000 2.14194 A15 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A16 1.88779 0.00000 0.00000 0.00000 0.00000 1.88779 A17 1.90383 -0.00000 0.00000 -0.00000 -0.00000 1.90382 A18 1.96234 -0.00000 0.00000 -0.00000 -0.00000 1.96234 A19 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A20 1.91090 0.00000 0.00000 -0.00000 -0.00000 1.91090 A21 1.97927 0.00000 0.00000 0.00000 0.00000 1.97928 A22 2.00717 -0.00000 0.00000 0.00000 0.00000 2.00717 A23 2.00148 -0.00000 0.00000 0.00000 0.00000 2.00148 A24 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A25 2.10747 -0.00000 0.00000 -0.00000 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-0.00548 D96 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13749 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12955 -0.00000 0.00000 0.00001 0.00001 3.12956 D100 -0.00786 0.00000 0.00000 0.00001 0.00001 -0.00785 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 -0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D105 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000350 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-1.730672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618131 5.312591 7.284428 2 9 0 -1.114015 7.942101 3.832635 3 9 0 3.890562 9.618390 3.870299 4 8 0 3.106233 5.627736 4.901540 5 1 0 3.255464 5.388008 3.965265 6 7 0 5.272921 7.439823 0.955620 7 7 0 4.363284 6.039319 2.465107 8 7 0 4.956408 7.080656 3.087590 9 7 0 2.048743 7.544112 8.478207 10 7 0 -0.372911 9.400894 15.457667 11 6 0 4.576243 6.301009 1.188008 12 6 0 5.490148 7.904720 2.173826 13 6 0 4.935426 7.172763 4.539298 14 6 0 3.532496 6.929911 5.061226 15 6 0 2.417073 8.010126 4.922017 16 6 0 1.059364 7.519456 4.584766 17 6 0 0.115814 8.375061 4.148261 18 6 0 0.349373 9.805972 4.257568 19 6 0 1.638374 10.186023 4.202716 20 6 0 2.662322 9.349266 4.360346 21 6 0 3.065459 7.582015 6.293754 22 6 0 2.282564 6.923126 7.359864 23 6 0 0.985118 5.532055 8.862339 24 6 0 1.313417 6.768401 9.347570 25 6 0 0.950694 7.317985 10.667571 26 6 0 0.329301 6.523614 11.640395 27 6 0 -0.014717 7.054627 12.873194 28 6 0 0.265976 8.398116 13.149940 29 6 0 0.891264 9.200891 12.189890 30 6 0 1.229571 8.659346 10.958773 31 6 0 -0.087922 8.953641 14.428302 32 1 0 4.216123 5.648172 0.406208 33 1 0 6.011104 8.812986 2.439965 34 1 0 0.827468 6.468498 4.705275 35 1 0 -0.477418 10.443479 4.565429 36 1 0 3.693253 8.374108 6.689687 37 1 0 0.411245 4.748233 9.334513 38 1 0 0.117246 5.478794 11.441278 39 1 0 -0.494836 6.436589 13.623344 40 1 0 1.106866 10.240112 12.411456 41 1 0 1.713529 9.271382 10.207100 42 1 0 5.320171 8.149294 4.822485 43 1 0 5.578072 6.392600 4.956281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127751 0.000000 3 F 5.946439 5.277988 0.000000 4 O 2.826999 4.930450 4.195706 0.000000 5 H 3.701810 5.062937 4.278844 0.977932 0.000000 6 N 7.611598 7.022994 3.892611 4.852677 4.163897 7 N 5.593734 5.957476 3.873988 2.772325 1.975334 8 N 5.646556 6.176344 2.861601 2.970612 2.555109 9 N 2.567143 5.634073 5.378451 4.193248 5.145057 10 N 9.353091 11.739620 12.348749 11.737674 12.702113 11 C 6.847901 6.485852 4.320864 4.050253 3.207988 12 C 6.915917 6.809406 2.893676 4.278799 3.812729 13 C 4.690462 6.138973 2.742333 2.421626 2.517367 14 C 3.350097 4.911622 2.962168 1.379442 1.911895 15 C 3.673690 3.695939 2.421527 2.480149 2.914409 16 C 3.531381 2.338355 3.596063 2.805107 3.122453 17 C 4.633705 1.341474 3.983950 4.130112 4.337439 18 C 5.564360 2.407507 3.567237 5.047042 5.296151 19 C 5.766082 3.570405 2.346286 4.839518 5.068758 20 C 5.092676 4.064396 1.349499 3.786784 4.024857 21 C 2.868185 4.863618 3.271200 2.399818 3.204939 22 C 1.743842 5.001640 4.693311 2.898245 3.850510 23 C 1.714255 5.959245 7.075324 4.494020 5.399681 24 C 2.543381 6.138771 6.690636 4.927727 5.886106 25 C 3.989077 7.167210 7.754843 6.383604 7.345590 26 C 4.701287 8.065753 9.090358 7.343440 8.292144 27 C 6.077432 9.150288 10.142790 8.678918 9.634465 28 C 6.764098 9.429979 10.036853 9.153042 10.117117 29 C 6.301648 8.686162 8.853569 8.413891 9.368670 30 C 4.985234 7.535826 7.631979 7.028698 7.982171 31 C 8.197731 10.693187 11.302286 10.584114 11.548469 32 H 7.360170 6.738909 5.279068 4.630365 3.695597 33 H 7.417534 7.311997 2.681647 4.964216 4.653017 34 H 2.934843 2.588892 4.472310 2.436836 2.758666 35 H 6.173354 2.683120 4.499247 6.012229 6.312875 36 H 3.746030 5.608850 3.088060 3.329358 4.065825 37 H 2.444979 6.542008 8.104426 5.261914 6.109642 38 H 4.422632 8.091683 9.417743 7.191968 8.108479 39 H 6.775681 9.925116 11.156947 9.470576 10.413586 40 H 7.129394 9.154743 9.004824 9.037163 9.974845 41 H 4.921701 7.099000 6.709317 6.585192 7.511236 42 H 5.273818 6.513178 2.260239 3.356490 3.552822 43 H 4.718879 6.960428 3.799049 2.588049 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185058 1.350431 0.000000 9 N 8.185078 6.616561 6.142317 0.000000 10 N 15.685362 14.231597 13.667624 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815406 15.418385 12 C 1.321871 2.198724 1.341240 7.191559 14.597069 13 C 3.609427 2.431935 1.454778 4.897534 12.343168 14 C 4.488327 2.867612 2.438337 3.775517 11.377344 15 C 4.920712 3.702462 3.267607 3.605458 10.987183 16 C 5.561573 4.195194 4.197742 4.017258 11.127048 17 C 6.137049 5.131248 5.121705 4.814055 11.366348 18 C 6.383012 5.788961 5.479139 5.081108 11.230672 19 C 5.594208 5.257335 4.679333 5.042610 11.460176 20 C 4.696100 4.176237 3.468333 4.537823 11.505036 21 C 5.778302 4.326985 3.755866 2.409768 9.955301 22 C 7.086857 5.391582 5.042477 1.300380 8.874982 23 C 9.194619 7.252165 7.177536 2.308079 7.765985 24 C 9.303402 7.563171 7.249568 1.377761 6.863454 25 C 10.631015 8.975588 8.576607 2.459708 5.388456 26 C 11.808608 10.034614 9.740168 3.741301 4.831502 27 C 13.043621 11.336932 10.975919 4.879895 3.508956 28 C 13.217006 11.684071 11.179747 5.072738 2.596025 29 C 12.186430 10.799160 10.191793 4.226259 3.509489 30 C 10.858129 9.424811 8.850824 2.840422 4.833000 31 C 14.578870 13.092920 12.552494 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570256 16.176792 33 H 2.152620 3.226325 2.129031 7.332851 14.510749 34 H 5.896222 4.207677 4.476582 4.108951 11.209540 35 H 7.424221 6.873163 6.558891 5.486132 10.942521 36 H 6.020611 4.873116 4.030345 2.567510 9.719334 37 H 10.054173 8.029587 8.069867 3.351358 7.730146 38 H 11.848022 9.945586 9.786089 4.095853 5.635113 39 H 13.955096 12.176429 11.879941 5.845412 3.488081 40 H 12.507349 11.277445 10.570506 4.860658 3.489045 41 H 10.080365 8.798062 8.124221 2.466760 5.651412 42 H 3.931694 3.305277 2.069824 4.942953 12.127852 43 H 4.146695 2.794006 2.086119 5.117235 12.439579 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060387 3.622116 1.516442 0.000000 15 C 4.639603 4.124009 2.681370 1.558978 0.000000 16 C 5.038950 5.058943 3.891801 2.586689 1.482522 17 C 5.741099 5.744830 4.982679 3.820429 2.455131 18 C 6.290739 5.863813 5.295756 4.364615 2.818144 19 C 5.728252 4.914966 4.479237 3.863547 2.420391 20 C 4.797780 3.855409 3.152172 2.664904 1.472725 21 C 5.476503 4.791352 2.596609 1.470540 1.576498 22 C 6.613607 6.176334 3.880153 2.616508 2.672595 23 C 8.507810 8.406012 6.081574 4.784517 4.870059 24 C 8.800168 8.378479 6.033402 4.829405 4.727099 25 C 10.200047 9.648554 7.311286 6.184449 5.969985 26 C 11.284435 10.870037 8.489014 7.328779 7.190627 27 C 12.577298 12.062448 9.693900 8.580508 8.369456 28 C 12.886585 12.165956 9.871596 8.846077 8.513312 29 C 11.959507 11.097356 8.888200 7.934186 7.521170 30 C 10.593858 9.792715 7.559957 6.563191 6.186604 31 C 14.286228 13.505084 11.233787 10.244269 9.875966 32 H 1.080321 3.136817 4.463654 4.876412 5.404437 33 H 3.152183 1.080358 2.873084 4.069456 4.440971 34 H 5.143203 5.496503 4.171193 2.767089 2.224958 35 H 7.355713 6.912084 6.324329 5.354473 3.798215 36 H 5.945241 4.882843 2.758695 2.182529 2.210379 37 H 9.280295 9.329207 7.024290 5.723890 5.842381 38 H 11.211077 10.983572 8.586135 7.380701 7.361903 39 H 13.430257 13.002573 10.608939 9.474843 9.309583 40 H 12.390274 11.378764 9.275633 8.418253 7.923457 41 H 9.917776 8.981320 6.849000 5.938952 5.478855 42 H 4.144757 2.665352 1.087123 2.177079 2.908135 43 H 3.900248 3.168011 1.093400 2.117568 3.550982 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453962 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636090 3.732622 4.058221 3.631786 2.650238 22 C 3.090792 4.137308 4.655348 4.585745 3.876530 23 C 4.717299 5.573231 6.314622 6.618024 6.136127 24 C 4.828347 5.572111 6.005359 6.185084 5.775190 25 C 6.087111 6.657014 6.902159 7.105836 6.843747 26 C 7.162862 7.720460 8.079629 8.393210 8.150240 27 C 8.370648 8.825250 9.051600 9.365657 9.214146 28 C 8.646601 9.002961 9.003515 9.226749 9.159920 29 C 7.790596 8.121029 7.973800 8.082302 8.028725 30 C 6.477367 6.906833 6.855337 6.938456 6.787342 31 C 10.013409 10.298326 10.215749 10.443251 10.444334 32 H 5.561221 6.184773 6.860906 6.453709 5.634501 33 H 5.549155 6.153414 6.028673 4.910528 3.897409 34 H 1.082964 2.109905 3.401140 3.837985 3.432855 35 H 3.303329 2.191873 1.088475 2.162041 3.331265 36 H 3.478289 4.388270 4.375724 3.700079 2.727560 37 H 5.537132 6.335485 7.166584 7.576988 7.139972 38 H 7.215514 7.847067 8.389519 8.767474 8.461535 39 H 9.234935 9.690602 9.989153 10.361326 10.210508 40 H 8.286211 8.528833 8.200497 8.226107 8.248238 41 H 5.925185 6.329741 6.127286 6.074113 5.923750 42 H 4.313662 5.252702 5.269966 4.252999 2.952569 43 H 4.671889 5.866797 6.283199 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424020 0.000000 24 C 3.613505 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098635 4.722054 3.021735 2.507080 1.401264 27 C 7.283863 5.974245 4.405094 3.778344 2.422013 28 C 7.450531 6.306124 5.207206 4.267449 2.792432 29 C 6.489400 5.518431 4.953964 3.764838 2.422049 30 C 5.127722 4.132239 3.772896 2.485695 1.400650 31 C 8.831538 7.726902 6.621074 5.705512 4.230508 32 H 6.302934 7.329222 9.053123 9.467237 10.897104 33 H 5.004378 6.455926 8.790445 8.600209 9.774266 34 H 2.961721 3.061182 4.264148 4.677285 6.023769 35 H 4.871043 5.274396 6.687640 6.291435 7.003167 36 H 1.085495 2.131790 4.486834 3.912321 4.945765 37 H 4.931673 3.482992 1.080118 2.212501 2.944770 38 H 6.293847 4.840727 2.721574 2.734506 2.162378 39 H 8.228645 6.868905 5.067111 4.654258 3.406319 40 H 6.951823 6.156561 5.897190 4.634958 3.406515 41 H 4.471684 3.734282 4.039992 2.676527 2.147024 42 H 2.751393 4.143530 6.477889 6.199786 7.344960 43 H 3.084925 4.113276 6.090406 6.132856 7.408629 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790767 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919763 13.240237 13.622355 12.748791 11.372919 33 H 11.053145 12.175984 12.160681 11.019268 9.770197 34 H 6.953207 8.232115 8.680499 7.968030 6.638354 35 H 8.128424 8.984284 8.856070 7.845362 6.853596 36 H 6.264983 7.329790 7.313116 6.227916 4.937224 37 H 2.911319 4.245369 5.282067 5.311286 4.313314 38 H 1.084557 2.133318 3.385866 3.874729 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604390 9.719735 9.744399 8.660239 7.392374 43 H 8.499655 9.715712 9.968776 9.065195 7.750968 31 32 33 34 35 31 C 0.000000 32 H 15.035627 0.000000 33 H 13.451325 4.168234 0.000000 34 H 10.077259 5.535151 6.123589 0.000000 35 H 9.982364 7.894518 7.019759 4.186019 0.000000 36 H 8.632457 6.869224 4.860574 3.972652 5.117544 37 H 6.624297 9.746878 9.768082 4.956047 7.481290 38 H 4.586826 11.772946 11.264015 6.845266 8.501706 39 H 2.673777 14.053734 13.154561 9.015623 9.904609 40 H 2.673985 13.224196 11.203520 8.584192 8.006962 41 H 4.600515 10.744679 8.888625 6.237896 6.164617 42 H 11.052881 5.194038 2.567932 4.798249 6.240304 43 H 11.330561 4.807520 3.518186 4.757836 7.295981 36 37 38 39 40 36 H 0.000000 37 H 5.560005 0.000000 38 H 6.614249 2.249136 0.000000 39 H 8.328846 4.697403 2.460372 0.000000 40 H 6.550573 6.333418 4.958904 4.301268 0.000000 41 H 4.134804 4.787090 4.295933 4.958190 2.483075 42 H 2.486734 7.484863 8.832351 10.686571 8.928378 43 H 3.237841 6.969143 8.527065 10.583011 9.506558 41 42 43 41 H 0.000000 42 H 6.577312 0.000000 43 H 7.126933 1.780559 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): 0.3272158 0.0637436 0.0618389 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 2865.8966091326 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000049 -0.000044 0.000030 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1313. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3057 2914. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1313. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3277 3185. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000098 0.000000002 -0.000001115 2 9 -0.000000194 0.000001465 0.000000311 3 9 -0.000000162 0.000001323 0.000000886 4 8 -0.000000228 0.000000702 -0.000000729 5 1 -0.000000207 0.000001385 -0.000001144 6 7 -0.000000352 0.000002560 -0.000000160 7 7 -0.000000333 0.000001974 -0.000000612 8 7 -0.000000275 0.000001497 -0.000000643 9 7 0.000000161 -0.000000684 0.000000083 10 7 0.000000444 -0.000003923 0.000000977 11 6 -0.000000175 0.000002892 -0.000000862 12 6 -0.000000230 0.000002298 0.000000051 13 6 -0.000000024 0.000001007 -0.000000295 14 6 0.000000026 0.000001003 -0.000000390 15 6 -0.000000432 0.000000999 0.000000107 16 6 0.000000049 0.000000957 0.000000018 17 6 -0.000000075 0.000001619 0.000000484 18 6 -0.000000299 0.000001084 0.000001097 19 6 0.000000031 0.000001177 0.000001308 20 6 0.000000066 0.000001270 0.000000700 21 6 -0.000000026 0.000000136 0.000000134 22 6 -0.000000030 -0.000000332 -0.000000475 23 6 -0.000000016 -0.000000982 -0.000000670 24 6 0.000000113 -0.000001102 -0.000000557 25 6 0.000000186 -0.000001740 -0.000000024 26 6 0.000000148 -0.000002202 -0.000000239 27 6 0.000000315 -0.000002875 -0.000000240 28 6 0.000000314 -0.000002807 0.000000519 29 6 0.000000315 -0.000002431 0.000000748 30 6 0.000000267 -0.000001700 0.000000581 31 6 0.000000478 -0.000003432 0.000000675 32 1 -0.000000415 0.000002984 -0.000000961 33 1 -0.000000183 0.000001959 0.000000315 34 1 -0.000000152 0.000001096 -0.000000436 35 1 -0.000000050 0.000001179 0.000001443 36 1 0.000000003 0.000000092 0.000000201 37 1 0.000000069 -0.000001099 -0.000001275 38 1 0.000000210 -0.000002057 -0.000000881 39 1 0.000000336 -0.000003067 -0.000000391 40 1 0.000000313 -0.000002509 0.000001265 41 1 0.000000157 -0.000001519 0.000000834 42 1 -0.000000047 0.000000922 0.000000064 43 1 -0.000000193 0.000000879 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003923 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000065 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 29 39 DE= -8.64D-12 DEPred=-1.73D-11 R= 4.99D-01 Trust test= 4.99D-01 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00038 0.00193 0.00253 0.00681 0.00925 Eigenvalues --- 0.01167 0.01441 0.01512 0.01630 0.01790 Eigenvalues --- 0.01792 0.01878 0.01900 0.02037 0.02078 Eigenvalues --- 0.02097 0.02144 0.02150 0.02179 0.02186 Eigenvalues --- 0.02189 0.02206 0.02214 0.02226 0.02341 Eigenvalues --- 0.02433 0.02501 0.02526 0.02567 0.02607 Eigenvalues --- 0.02967 0.03518 0.04400 0.04911 0.05698 Eigenvalues --- 0.05844 0.05915 0.06660 0.06730 0.06894 Eigenvalues --- 0.08078 0.08442 0.09160 0.10179 0.12464 Eigenvalues --- 0.13164 0.14485 0.15209 0.15809 0.15949 Eigenvalues --- 0.15982 0.15994 0.16001 0.16006 0.16092 Eigenvalues --- 0.16308 0.16956 0.18550 0.19661 0.21075 Eigenvalues --- 0.22000 0.22292 0.22708 0.22868 0.23834 Eigenvalues --- 0.23973 0.24302 0.24419 0.24628 0.24979 Eigenvalues --- 0.25120 0.25626 0.26071 0.28039 0.28516 Eigenvalues --- 0.29832 0.29924 0.30685 0.32444 0.32796 Eigenvalues --- 0.33118 0.33478 0.34318 0.34858 0.34983 Eigenvalues --- 0.35038 0.35249 0.35279 0.35363 0.35426 Eigenvalues --- 0.35438 0.35459 0.35564 0.35690 0.35942 Eigenvalues --- 0.36062 0.36529 0.39132 0.40649 0.42413 Eigenvalues --- 0.42496 0.43906 0.45736 0.45816 0.46113 Eigenvalues --- 0.46559 0.47479 0.47862 0.48906 0.50118 Eigenvalues --- 0.50868 0.51563 0.51791 0.52609 0.54123 Eigenvalues --- 0.55021 0.56496 0.56905 0.58534 0.60842 Eigenvalues --- 0.64493 0.68185 1.29753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.41824537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.29592 0.70408 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 0.00000 2.86566 R19 2.05436 0.00000 -0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 0.00000 2.94604 R22 2.77892 -0.00000 -0.00000 0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 -0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 0.00000 -0.00000 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-0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.351324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618112 5.312596 7.284423 2 9 0 -1.114004 7.942134 3.832621 3 9 0 3.890588 9.618384 3.870314 4 8 0 3.106219 5.627733 4.901540 5 1 0 3.255443 5.388007 3.965263 6 7 0 5.272919 7.439820 0.955624 7 7 0 4.363265 6.039319 2.465103 8 7 0 4.956406 7.080643 3.087592 9 7 0 2.048744 7.544109 8.478209 10 7 0 -0.372918 9.400889 15.457667 11 6 0 4.576225 6.301015 1.188005 12 6 0 5.490156 7.904706 2.173833 13 6 0 4.935426 7.172744 4.539300 14 6 0 3.532494 6.929904 5.061228 15 6 0 2.417080 8.010129 4.922019 16 6 0 1.059368 7.519471 4.584762 17 6 0 0.115827 8.375084 4.148253 18 6 0 0.349398 9.805993 4.257563 19 6 0 1.638402 10.186033 4.202718 20 6 0 2.662343 9.349268 4.360352 21 6 0 3.065461 7.582009 6.293756 22 6 0 2.282559 6.923124 7.359864 23 6 0 0.985101 5.532060 8.862335 24 6 0 1.313412 6.768401 9.347569 25 6 0 0.950692 7.317984 10.667572 26 6 0 0.329368 6.523592 11.640422 27 6 0 -0.014651 7.054604 12.873221 28 6 0 0.265973 8.398113 13.149940 29 6 0 0.891193 9.200909 12.189864 30 6 0 1.229502 8.659365 10.958747 31 6 0 -0.087927 8.953637 14.428303 32 1 0 4.216094 5.648188 0.406202 33 1 0 6.011127 8.812963 2.439976 34 1 0 0.827462 6.468514 4.705269 35 1 0 -0.477389 10.443506 4.565420 36 1 0 3.693260 8.374098 6.689691 37 1 0 0.411215 4.748245 9.334505 38 1 0 0.117374 5.478755 11.441327 39 1 0 -0.494716 6.436550 13.623393 40 1 0 1.106741 10.240145 12.411409 41 1 0 1.713408 9.271417 10.207054 42 1 0 5.320183 8.149269 4.822491 43 1 0 5.578063 6.392571 4.956280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127755 0.000000 3 F 5.946436 5.277990 0.000000 4 O 2.826996 4.930449 4.195707 0.000000 5 H 3.701806 5.062927 4.278844 0.977932 0.000000 6 N 7.611596 7.022978 3.892608 4.852679 4.163901 7 N 5.593732 5.957456 3.873983 2.772326 1.975337 8 N 5.646556 6.176335 2.861599 2.970614 2.555112 9 N 2.567143 5.634082 5.378447 4.193246 5.145054 10 N 9.353089 11.739628 12.348747 11.737671 12.702110 11 C 6.847899 6.485828 4.320858 4.050255 3.207991 12 C 6.915916 6.809398 2.893675 4.278802 3.812733 13 C 4.690461 6.138971 2.742332 2.421626 2.517369 14 C 3.350096 4.911622 2.962166 1.379442 1.911895 15 C 3.673689 3.695939 2.421527 2.480149 2.914405 16 C 3.531383 2.338355 3.596064 2.805106 3.122445 17 C 4.633709 1.341475 3.983951 4.130111 4.337430 18 C 5.564363 2.407507 3.567238 5.047041 5.296144 19 C 5.766083 3.570405 2.346286 4.839518 5.068753 20 C 5.092675 4.064396 1.349499 3.786784 4.024854 21 C 2.868184 4.863620 3.271196 2.399817 3.204937 22 C 1.743842 5.001646 4.693308 2.898243 3.850507 23 C 1.714255 5.959255 7.075321 4.494017 5.399677 24 C 2.543381 6.138782 6.690632 4.927724 5.886102 25 C 3.989076 7.167223 7.754840 6.383602 7.345586 26 C 4.701287 8.065813 9.090358 7.343432 8.292137 27 C 6.077431 9.150341 10.142790 8.678911 9.634458 28 C 6.764096 9.429989 10.036850 9.153039 10.117113 29 C 6.301646 8.686129 8.853562 8.413893 9.368669 30 C 4.985232 7.535789 7.631971 7.028700 7.982170 31 C 8.197729 10.693196 11.302283 10.584112 11.548465 32 H 7.360167 6.738878 5.279060 4.630367 3.695599 33 H 7.417534 7.311996 2.681651 4.964219 4.653022 34 H 2.934844 2.588892 4.472311 2.436836 2.758659 35 H 6.173358 2.683120 4.499247 6.012229 6.312868 36 H 3.746030 5.608852 3.088053 3.329357 4.065824 37 H 2.444980 6.542014 8.104423 5.261913 6.109639 38 H 4.422632 8.091782 9.417744 7.191954 8.108468 39 H 6.775681 9.925196 11.156949 9.470567 10.413578 40 H 7.129392 9.154680 9.004815 9.037167 9.974846 41 H 4.921699 7.098919 6.709305 6.585198 7.511238 42 H 5.273818 6.513179 2.260239 3.356490 3.552824 43 H 4.718878 6.960425 3.799048 2.588047 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185075 6.616558 6.142316 0.000000 10 N 15.685360 14.231595 13.667626 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815402 15.418381 12 C 1.321871 2.198724 1.341240 7.191557 14.597070 13 C 3.609427 2.431936 1.454778 4.897534 12.343172 14 C 4.488326 2.867609 2.438336 3.775516 11.377345 15 C 4.920706 3.702453 3.267605 3.605459 10.987183 16 C 5.561564 4.195180 4.197736 4.017263 11.127051 17 C 6.137034 5.131229 5.121697 4.814063 11.366354 18 C 6.382996 5.788944 5.479132 5.081116 11.230681 19 C 5.594195 5.257320 4.679327 5.042614 11.460181 20 C 4.696091 4.176226 3.468329 4.537824 11.505037 21 C 5.778299 4.326981 3.755866 2.409768 9.955302 22 C 7.086855 5.391579 5.042477 1.300380 8.874982 23 C 9.194618 7.252163 7.177536 2.308080 7.765982 24 C 9.303400 7.563168 7.249567 1.377761 6.863454 25 C 10.631012 8.975585 8.576606 2.459708 5.388455 26 C 11.808602 10.034606 9.740159 3.741297 4.831502 27 C 13.043615 11.336925 10.975911 4.879892 3.508956 28 C 13.217003 11.684068 11.179747 5.072738 2.596025 29 C 12.186431 10.799162 10.191802 4.226262 3.509488 30 C 10.858130 9.424813 8.850834 2.840427 4.833000 31 C 14.578867 13.092918 12.552495 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570251 16.176785 33 H 2.152620 3.226326 2.129031 7.332852 14.510753 34 H 5.896216 4.207666 4.476579 4.108954 11.209540 35 H 7.424204 6.873145 6.558884 5.486143 10.942533 36 H 6.020607 4.873113 4.030344 2.567510 9.719337 37 H 10.054172 8.029586 8.069867 3.351359 7.730141 38 H 11.848012 9.945572 9.786070 4.095845 5.635114 39 H 13.955089 12.176419 11.879928 5.845408 3.488081 40 H 12.507352 11.277450 10.570522 4.860663 3.489044 41 H 10.080368 8.798068 8.124239 2.466769 5.651412 42 H 3.931693 3.305277 2.069824 4.942954 12.127857 43 H 4.146696 2.794008 2.086120 5.117237 12.439585 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060385 3.622116 1.516442 0.000000 15 C 4.639594 4.124007 2.681371 1.558978 0.000000 16 C 5.038935 5.058939 3.891800 2.586689 1.482521 17 C 5.741078 5.744823 4.982677 3.820429 2.455131 18 C 6.290717 5.863805 5.295756 4.364615 2.818144 19 C 5.728233 4.914960 4.479237 3.863547 2.420391 20 C 4.797767 3.855406 3.152172 2.664904 1.472725 21 C 5.476499 4.791351 2.596610 1.470540 1.576498 22 C 6.613604 6.176333 3.880153 2.616507 2.672595 23 C 8.507808 8.406011 6.081573 4.784516 4.870059 24 C 8.800164 8.378477 6.033401 4.829403 4.727100 25 C 10.200044 9.648553 7.311286 6.184448 5.969987 26 C 11.284429 10.870029 8.488999 7.328773 7.190638 27 C 12.577293 12.062441 9.693888 8.580503 8.369466 28 C 12.886581 12.165956 9.871598 8.846077 8.513313 29 C 11.959504 11.097364 8.888217 7.934191 7.521161 30 C 10.593855 9.792722 7.559974 6.563196 6.186594 31 C 14.286224 13.505084 11.233790 10.244269 9.875966 32 H 1.080321 3.136817 4.463654 4.876409 5.404425 33 H 3.152183 1.080358 2.873084 4.069458 4.440974 34 H 5.143192 5.496501 4.171193 2.767089 2.224958 35 H 7.355690 6.912076 6.324329 5.354474 3.798216 36 H 5.945237 4.882841 2.758697 2.182529 2.210378 37 H 9.280294 9.329207 7.024291 5.723890 5.842381 38 H 11.211069 10.983554 8.586105 7.380687 7.361921 39 H 13.430252 13.002561 10.608919 9.474835 9.309598 40 H 12.390273 11.378777 9.275660 8.418262 7.923442 41 H 9.917774 8.981334 6.849034 5.938963 5.478832 42 H 4.144756 2.665351 1.087123 2.177080 2.908139 43 H 3.900251 3.168011 1.093400 2.117568 3.550983 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453962 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732625 4.058224 3.631787 2.650238 22 C 3.090795 4.137313 4.655353 4.585747 3.876530 23 C 4.717303 5.573239 6.314629 6.618028 6.136128 24 C 4.828352 5.572120 6.005368 6.185088 5.775191 25 C 6.087116 6.657025 6.902170 7.105842 6.843748 26 C 7.162892 7.720506 8.079676 8.393241 8.150254 27 C 8.370674 8.825291 9.051643 9.365685 9.214159 28 C 8.646605 9.002969 9.003525 9.226755 9.159921 29 C 7.790577 8.121002 7.973773 8.082282 8.028714 30 C 6.477345 6.906802 6.855305 6.938432 6.787328 31 C 10.013412 10.298333 10.215758 10.443256 10.444336 32 H 5.561202 6.184746 6.860878 6.453686 5.634486 33 H 5.549157 6.153414 6.028673 4.910530 3.897412 34 H 1.082964 2.109905 3.401139 3.837985 3.432855 35 H 3.303329 2.191873 1.088475 2.162041 3.331265 36 H 3.478289 4.388272 4.375726 3.700079 2.727557 37 H 5.537134 6.335489 7.166587 7.576989 7.139971 38 H 7.215564 7.847143 8.389594 8.767522 8.461557 39 H 9.234974 9.690663 9.989216 10.361367 10.210528 40 H 8.286177 8.528781 8.200443 8.226068 8.248217 41 H 5.925137 6.329672 6.127213 6.074059 5.923721 42 H 4.313665 5.252704 5.269970 4.253003 2.952573 43 H 4.671887 5.866795 6.283199 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098630 4.722051 3.021737 2.507079 1.401264 27 C 7.283859 5.974242 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127727 4.132242 3.772892 2.485695 1.400650 31 C 8.831538 7.726902 6.621071 5.705511 4.230507 32 H 6.302928 7.329217 9.053119 9.467232 10.897099 33 H 5.004379 6.455927 8.790446 8.600209 9.774267 34 H 2.961722 3.061184 4.264152 4.677289 6.023773 35 H 4.871047 5.274402 6.687650 6.291448 7.003182 36 H 1.085495 2.131791 4.486834 3.912321 4.945765 37 H 4.931673 3.482993 1.080118 2.212501 2.944769 38 H 6.293837 4.840720 2.721579 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951831 6.156565 5.897185 4.634957 3.406515 41 H 4.471694 3.734288 4.039987 2.676527 2.147024 42 H 2.751395 4.143531 6.477889 6.199786 7.344961 43 H 3.084927 4.113277 6.090405 6.132856 7.408630 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919759 13.240233 13.622349 12.748783 11.372911 33 H 11.053136 12.175977 12.160684 11.019280 9.770209 34 H 6.953235 8.232138 8.680501 7.968011 6.638332 35 H 8.128483 8.984339 8.856083 7.845330 6.853559 36 H 6.264973 7.329783 7.313118 6.227929 4.937238 37 H 2.911325 4.245370 5.282063 5.311278 4.313307 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604373 9.719722 9.744402 8.660258 7.392395 43 H 8.499630 9.715693 9.968780 9.065222 7.750996 31 32 33 34 35 31 C 0.000000 32 H 15.035620 0.000000 33 H 13.451328 4.168234 0.000000 34 H 10.077259 5.535136 6.123591 0.000000 35 H 9.982377 7.894488 7.019760 4.186019 0.000000 36 H 8.632460 6.869218 4.860574 3.972653 5.117548 37 H 6.624292 9.746875 9.768084 4.956048 7.481296 38 H 4.586826 11.772943 11.263995 6.845314 8.501799 39 H 2.673777 14.053731 13.154548 9.015659 9.904689 40 H 2.673985 13.224187 11.203541 8.584159 8.006895 41 H 4.600515 10.744669 8.888648 6.237852 6.164529 42 H 11.052885 5.194037 2.567931 4.798251 6.240309 43 H 11.330566 4.807523 3.518185 4.757834 7.295982 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614228 2.249153 0.000000 39 H 8.328833 4.697408 2.460373 0.000000 40 H 6.550593 6.333409 4.958905 4.301268 0.000000 41 H 4.134832 4.787080 4.295933 4.958191 2.483075 42 H 2.486737 7.484864 8.832318 10.686548 8.928411 43 H 3.237845 6.969144 8.527017 10.582978 9.506603 41 42 43 41 H 0.000000 42 H 6.577352 0.000000 43 H 7.126987 1.780559 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): 0.3272162 0.0637436 0.0618389 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 2865.8969478546 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000047 0.000037 -0.000025 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 920 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1742. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2346 1826. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000014 -0.000000157 -0.000001017 2 9 -0.000000178 0.000001484 0.000000315 3 9 -0.000000112 0.000001387 0.000000864 4 8 -0.000000118 0.000000923 -0.000001019 5 1 -0.000000206 0.000001344 -0.000001045 6 7 -0.000000327 0.000002675 -0.000000249 7 7 -0.000000267 0.000002048 -0.000000829 8 7 -0.000000215 0.000001726 -0.000000328 9 7 0.000000075 -0.000000736 -0.000000065 10 7 0.000000474 -0.000003918 0.000000958 11 6 -0.000000327 0.000002624 -0.000000792 12 6 -0.000000207 0.000002089 0.000000000 13 6 -0.000000132 0.000001069 -0.000000314 14 6 -0.000000098 0.000000785 -0.000000364 15 6 -0.000000092 0.000000975 0.000000164 16 6 -0.000000085 0.000001095 0.000000045 17 6 -0.000000115 0.000001339 0.000000499 18 6 -0.000000056 0.000001255 0.000001112 19 6 -0.000000056 0.000001260 0.000001222 20 6 -0.000000156 0.000001140 0.000000788 21 6 -0.000000039 0.000000291 -0.000000058 22 6 0.000000026 -0.000000203 -0.000000301 23 6 0.000000060 -0.000000905 -0.000000879 24 6 0.000000104 -0.000001102 -0.000000326 25 6 0.000000187 -0.000001714 -0.000000046 26 6 0.000000235 -0.000002159 -0.000000415 27 6 0.000000287 -0.000002735 -0.000000135 28 6 0.000000335 -0.000002861 0.000000465 29 6 0.000000311 -0.000002410 0.000000825 30 6 0.000000233 -0.000001889 0.000000523 31 6 0.000000413 -0.000003433 0.000000788 32 1 -0.000000386 0.000002985 -0.000001009 33 1 -0.000000213 0.000001998 0.000000376 34 1 -0.000000148 0.000001066 -0.000000453 35 1 -0.000000071 0.000001153 0.000001458 36 1 -0.000000010 0.000000065 0.000000287 37 1 0.000000061 -0.000001094 -0.000001227 38 1 0.000000174 -0.000002058 -0.000000880 39 1 0.000000302 -0.000003057 -0.000000401 40 1 0.000000348 -0.000002534 0.000001293 41 1 0.000000218 -0.000001523 0.000000810 42 1 -0.000000099 0.000000889 0.000000094 43 1 -0.000000117 0.000000824 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003918 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000019 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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 29 40 DE= -1.82D-11 DEPred=-3.35D-11 R= 5.43D-01 Trust test= 5.43D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00040 0.00193 0.00253 0.00703 0.00901 Eigenvalues --- 0.01160 0.01438 0.01513 0.01635 0.01787 Eigenvalues --- 0.01791 0.01878 0.01902 0.02035 0.02078 Eigenvalues --- 0.02097 0.02144 0.02151 0.02179 0.02186 Eigenvalues --- 0.02195 0.02205 0.02214 0.02226 0.02343 Eigenvalues --- 0.02431 0.02501 0.02527 0.02569 0.02604 Eigenvalues --- 0.02964 0.03527 0.04432 0.04962 0.05720 Eigenvalues --- 0.05812 0.05936 0.06683 0.06733 0.06891 Eigenvalues --- 0.08113 0.08440 0.09163 0.10203 0.12513 Eigenvalues --- 0.13159 0.14494 0.15199 0.15812 0.15946 Eigenvalues --- 0.15980 0.15994 0.16001 0.16006 0.16091 Eigenvalues --- 0.16287 0.16964 0.18589 0.19782 0.21039 Eigenvalues --- 0.22001 0.22242 0.22735 0.22874 0.23830 Eigenvalues --- 0.23980 0.24315 0.24448 0.24633 0.24977 Eigenvalues --- 0.25104 0.25628 0.26076 0.28000 0.28561 Eigenvalues --- 0.29840 0.30196 0.30675 0.32397 0.32790 Eigenvalues --- 0.33161 0.33536 0.34328 0.34829 0.34984 Eigenvalues --- 0.35037 0.35248 0.35282 0.35367 0.35428 Eigenvalues --- 0.35438 0.35462 0.35571 0.35689 0.35943 Eigenvalues --- 0.36066 0.36484 0.39091 0.40598 0.42389 Eigenvalues --- 0.42494 0.44180 0.45755 0.45843 0.46198 Eigenvalues --- 0.46573 0.47592 0.47873 0.48954 0.50178 Eigenvalues --- 0.50964 0.51587 0.51810 0.52643 0.54144 Eigenvalues --- 0.55060 0.56514 0.56928 0.58539 0.60881 Eigenvalues --- 0.64496 0.68395 1.29746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-7.94948628D-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: 0.67764 0.32236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 -0.00000 0.00000 2.06623 R21 2.94604 -0.00000 -0.00000 0.00000 0.00000 2.94604 R22 2.77892 0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 -0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 0.00000 0.00000 2.51659 R32 2.79248 0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 0.00000 0.00000 0.00000 0.00000 2.78759 R37 2.64801 -0.00000 -0.00000 0.00000 0.00000 2.64801 R38 2.64685 -0.00000 -0.00000 0.00000 0.00000 2.64685 R39 2.61856 0.00000 0.00000 -0.00000 -0.00000 2.61856 R40 2.04951 0.00000 -0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 0.00000 -0.00000 0.00000 0.00000 2.64585 R42 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R43 2.64368 0.00000 -0.00000 0.00000 -0.00000 2.64368 R44 2.71757 0.00000 0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04890 0.00000 -0.00000 0.00000 0.00000 2.04890 R47 2.04738 0.00000 -0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 0.00000 -0.00000 0.00000 0.00000 1.55344 A2 1.87034 0.00000 0.00000 -0.00000 -0.00000 1.87034 A3 1.79467 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-0.00000 -0.00000 0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 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 0.000019 0.000004 NO Predicted change in Energy=-6.453847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618143 5.312582 7.284436 2 9 0 -1.114000 7.942123 3.832637 3 9 0 3.890591 9.618383 3.870324 4 8 0 3.106227 5.627729 4.901541 5 1 0 3.255441 5.388007 3.965261 6 7 0 5.272901 7.439836 0.955616 7 7 0 4.363243 6.039335 2.465093 8 7 0 4.956399 7.080648 3.087584 9 7 0 2.048754 7.544105 8.478211 10 7 0 -0.372950 9.400906 15.457650 11 6 0 4.576196 6.301037 1.187995 12 6 0 5.490151 7.904711 2.173826 13 6 0 4.935430 7.172740 4.539293 14 6 0 3.532502 6.929900 5.061229 15 6 0 2.417086 8.010124 4.922027 16 6 0 1.059374 7.519464 4.584775 17 6 0 0.115832 8.375075 4.148265 18 6 0 0.349401 9.805985 4.257571 19 6 0 1.638404 10.186028 4.202724 20 6 0 2.662345 9.349264 4.360359 21 6 0 3.065474 7.582003 6.293760 22 6 0 2.282576 6.923117 7.359870 23 6 0 0.985128 5.532048 8.862345 24 6 0 1.313425 6.768396 9.347574 25 6 0 0.950696 7.317983 10.667572 26 6 0 0.329349 6.523599 11.640415 27 6 0 -0.014678 7.054615 12.873209 28 6 0 0.265959 8.398121 13.149932 29 6 0 0.891201 9.200909 12.189863 30 6 0 1.229519 8.659360 10.958751 31 6 0 -0.087951 8.953650 14.428289 32 1 0 4.216051 5.648220 0.406191 33 1 0 6.011134 8.812961 2.439972 34 1 0 0.827469 6.468509 4.705287 35 1 0 -0.477388 10.443498 4.565425 36 1 0 3.693274 8.374091 6.689693 37 1 0 0.411249 4.748230 9.334518 38 1 0 0.117342 5.478766 11.441316 39 1 0 -0.494761 6.436567 13.623374 40 1 0 1.106759 10.240142 12.411411 41 1 0 1.713442 9.271407 10.207063 42 1 0 5.320191 8.149263 4.822487 43 1 0 5.578069 6.392564 4.956264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127768 0.000000 3 F 5.946436 5.277992 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701804 5.062915 4.278844 0.977932 0.000000 6 N 7.611598 7.022965 3.892604 4.852682 4.163905 7 N 5.593729 5.957429 3.873971 2.772325 1.975337 8 N 5.646554 6.176325 2.861595 2.970614 2.555114 9 N 2.567143 5.634074 5.378440 4.193247 5.145053 10 N 9.353089 11.739597 12.348733 11.737673 12.702109 11 C 6.847898 6.485801 4.320848 4.050256 3.207993 12 C 6.915917 6.809395 2.893677 4.278805 3.812737 13 C 4.690458 6.138967 2.742330 2.421625 2.517369 14 C 3.350095 4.911620 2.962165 1.379442 1.911895 15 C 3.673693 3.695939 2.421526 2.480150 2.914402 16 C 3.531391 2.338355 3.596066 2.805105 3.122438 17 C 4.633721 1.341475 3.983952 4.130109 4.337420 18 C 5.564377 2.407507 3.567238 5.047040 5.296134 19 C 5.766093 3.570406 2.346286 4.839518 5.068747 20 C 5.092680 4.064397 1.349499 3.786784 4.024850 21 C 2.868184 4.863622 3.271193 2.399817 3.204936 22 C 1.743842 5.001647 4.693304 2.898243 3.850506 23 C 1.714255 5.959259 7.075318 4.494017 5.399676 24 C 2.543381 6.138775 6.690626 4.927725 5.886102 25 C 3.989076 7.167207 7.754831 6.383603 7.345586 26 C 4.701287 8.065783 9.090349 7.343436 8.292139 27 C 6.077431 9.150307 10.142779 8.678914 9.634459 28 C 6.764096 9.429963 10.036838 9.153041 10.117113 29 C 6.301646 8.686115 8.853550 8.413893 9.368667 30 C 4.985233 7.535782 7.631960 7.028699 7.982168 31 C 8.197730 10.693167 11.302270 10.584114 11.548465 32 H 7.360166 6.738840 5.279047 4.630368 3.695601 33 H 7.417537 7.312004 2.681662 4.964223 4.653026 34 H 2.934849 2.588892 4.472313 2.436835 2.758654 35 H 6.173376 2.683119 4.499247 6.012229 6.312859 36 H 3.746029 5.608854 3.088047 3.329357 4.065824 37 H 2.444979 6.542021 8.104420 5.261912 6.109637 38 H 4.422632 8.091745 9.417736 7.191960 8.108471 39 H 6.775681 9.925155 11.156937 9.470571 10.413580 40 H 7.129393 9.154672 9.004802 9.037166 9.974843 41 H 4.921700 7.098925 6.709295 6.585196 7.511235 42 H 5.273814 6.513181 2.260239 3.356490 3.552825 43 H 4.718873 6.960421 3.799046 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616554 6.142317 0.000000 10 N 15.685356 14.231592 13.667629 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191559 14.597072 13 C 3.609427 2.431936 1.454778 4.897539 12.343182 14 C 4.488327 2.867605 2.438336 3.775517 11.377346 15 C 4.920703 3.702440 3.267601 3.605453 10.987171 16 C 5.561559 4.195162 4.197731 4.017253 11.127030 17 C 6.137022 5.131204 5.121687 4.814055 11.366328 18 C 6.382978 5.788916 5.479121 5.081113 11.230657 19 C 5.594179 5.257296 4.679317 5.042611 11.460162 20 C 4.696082 4.176208 3.468322 4.537819 11.505023 21 C 5.778297 4.326976 3.755864 2.409768 9.955302 22 C 7.086854 5.391575 5.042477 1.300380 8.874982 23 C 9.194618 7.252161 7.177536 2.308080 7.765982 24 C 9.303399 7.563165 7.249568 1.377761 6.863454 25 C 10.631010 8.975582 8.576608 2.459708 5.388456 26 C 11.808603 10.034607 9.740164 3.741299 4.831502 27 C 13.043615 11.336925 10.975917 4.879893 3.508956 28 C 13.217000 11.684065 11.179750 5.072738 2.596025 29 C 12.186425 10.799156 10.191802 4.226261 3.509488 30 C 10.858125 9.424806 8.850832 2.840425 4.833000 31 C 14.578864 13.092915 12.552498 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176774 33 H 2.152619 3.226325 2.129031 7.332856 14.510759 34 H 5.896216 4.207654 4.476577 4.108942 11.209517 35 H 7.424185 6.873118 6.558873 5.486142 10.942507 36 H 6.020605 4.873109 4.030343 2.567513 9.719342 37 H 10.054173 8.029583 8.069867 3.351359 7.730143 38 H 11.848016 9.945576 9.786079 4.095848 5.635114 39 H 13.955091 12.176421 11.879935 5.845410 3.488081 40 H 12.507345 11.277442 10.570519 4.860661 3.489044 41 H 10.080360 8.798059 8.124234 2.466766 5.651412 42 H 3.931693 3.305277 2.069824 4.942959 12.127867 43 H 4.146696 2.794013 2.086120 5.117248 12.439608 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639583 4.124008 2.681372 1.558979 0.000000 16 C 5.038920 5.058940 3.891799 2.586688 1.482521 17 C 5.741052 5.744820 4.982674 3.820428 2.455131 18 C 6.290687 5.863800 5.295754 4.364615 2.818145 19 C 5.728208 4.914955 4.479237 3.863548 2.420392 20 C 4.797750 3.855404 3.152172 2.664904 1.472724 21 C 5.476494 4.791352 2.596611 1.470540 1.576498 22 C 6.613600 6.176335 3.880155 2.616507 2.672594 23 C 8.507806 8.406013 6.081574 4.784516 4.870059 24 C 8.800160 8.378479 6.033406 4.829404 4.727095 25 C 10.200039 9.648555 7.311293 6.184449 5.969979 26 C 11.284428 10.870034 8.489010 7.328776 7.190629 27 C 12.577290 12.062446 9.693899 8.580506 8.369455 28 C 12.886576 12.165958 9.871607 8.846078 8.513302 29 C 11.959496 11.097363 8.888221 7.934190 7.521153 30 C 10.593847 9.792721 7.559977 6.563195 6.186587 31 C 14.286217 13.505086 11.233799 10.244270 9.875955 32 H 1.080321 3.136817 4.463654 4.876405 5.404410 33 H 3.152182 1.080358 2.873083 4.069462 4.440982 34 H 5.143184 5.496506 4.171192 2.767089 2.224958 35 H 7.355659 6.912070 6.324329 5.354476 3.798217 36 H 5.945232 4.882841 2.758698 2.182529 2.210378 37 H 9.280293 9.329209 7.024290 5.723889 5.842382 38 H 11.211070 10.983563 8.586119 7.380692 7.361911 39 H 13.430251 13.002568 10.608933 9.474838 9.309586 40 H 12.390262 11.378774 9.275662 8.418260 7.923434 41 H 9.917764 8.981330 6.849031 5.938960 5.478828 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900254 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058228 3.631791 2.650238 22 C 3.090794 4.137314 4.655358 4.585751 3.876529 23 C 4.717303 5.573242 6.314636 6.618033 6.136129 24 C 4.828343 5.572114 6.005366 6.185087 5.775186 25 C 6.087103 6.657012 6.902161 7.105834 6.843740 26 C 7.162872 7.720483 8.079656 8.393226 8.150243 27 C 8.370652 8.825265 9.051619 9.365668 9.214146 28 C 8.646586 9.002948 9.003507 9.226741 9.159909 29 C 7.790565 8.120991 7.973765 8.082274 8.028704 30 C 6.477336 6.906796 6.855302 6.938429 6.787321 31 C 10.013392 10.298309 10.215736 10.443239 10.444322 32 H 5.561181 6.184712 6.860840 6.453653 5.634463 33 H 5.549165 6.153421 6.028680 4.910537 3.897421 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700083 2.727558 37 H 5.537135 6.335495 7.166597 7.576996 7.139973 38 H 7.215541 7.847114 8.389569 8.767506 8.461545 39 H 9.234949 9.690631 9.989187 10.361346 10.210513 40 H 8.286167 8.528774 8.200439 8.226063 8.248209 41 H 5.925136 6.329676 6.127222 6.074064 5.923718 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098632 4.722052 3.021736 2.507080 1.401264 27 C 7.283861 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792432 29 C 6.489403 5.518433 4.953962 3.764837 2.422049 30 C 5.127725 4.132241 3.772894 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302922 7.329212 9.053116 9.467226 10.897091 33 H 5.004383 6.455931 8.790449 8.600214 9.774272 34 H 2.961720 3.061179 4.264147 4.677276 6.023756 35 H 4.871054 5.274410 6.687661 6.291449 7.003175 36 H 1.085495 2.131791 4.486835 3.912323 4.945768 37 H 4.931673 3.482992 1.080118 2.212502 2.944770 38 H 6.293840 4.840722 2.721577 2.734505 2.162378 39 H 8.228642 6.868903 5.067112 4.654258 3.406319 40 H 6.951828 6.156563 5.897187 4.634958 3.406515 41 H 4.471691 3.734286 4.039989 2.676527 2.147024 42 H 2.751395 4.143531 6.477889 6.199789 7.344966 43 H 3.084930 4.113281 6.090408 6.132865 7.408644 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919754 13.240226 13.622339 12.748771 11.372901 33 H 11.053144 12.175986 12.160689 11.019282 9.770211 34 H 6.953212 8.232113 8.680480 7.967996 6.638319 35 H 8.128463 8.984314 8.856065 7.845324 6.853560 36 H 6.264979 7.329789 7.313122 6.227930 4.937239 37 H 2.911323 4.245370 5.282064 5.311281 4.313310 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604384 9.719733 9.744410 8.660262 7.392397 43 H 8.499653 9.715717 9.968799 9.065235 7.751006 31 32 33 34 35 31 C 0.000000 32 H 15.035610 0.000000 33 H 13.451334 4.168234 0.000000 34 H 10.077237 5.535123 6.123601 0.000000 35 H 9.982354 7.894447 7.019766 4.186019 0.000000 36 H 8.632464 6.869212 4.860577 3.972650 5.117556 37 H 6.624293 9.746873 9.768087 4.956045 7.481310 38 H 4.586826 11.772940 11.264006 6.845288 8.501773 39 H 2.673777 14.053725 13.154558 9.015631 9.904657 40 H 2.673985 13.224173 11.203541 8.584146 8.006895 41 H 4.600515 10.744657 8.888647 6.237847 6.164545 42 H 11.052895 5.194037 2.567932 4.798252 6.240314 43 H 11.330587 4.807527 3.518180 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614237 2.249147 0.000000 39 H 8.328840 4.697406 2.460373 0.000000 40 H 6.550593 6.333412 4.958905 4.301268 0.000000 41 H 4.134829 4.787084 4.295933 4.958191 2.483075 42 H 2.486738 7.484863 8.832332 10.686563 8.928412 43 H 3.237850 6.969144 8.527043 10.583005 9.506612 41 42 43 41 H 0.000000 42 H 6.577348 0.000000 43 H 7.126989 1.780559 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): 0.3272170 0.0637437 0.0618389 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 2865.8976334672 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000039 -0.000023 0.000016 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1794 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2671 2465. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000011 -0.000000041 -0.000001019 2 9 -0.000000292 0.000001477 0.000000291 3 9 -0.000000277 0.000001365 0.000000920 4 8 -0.000000119 0.000000977 -0.000000979 5 1 -0.000000206 0.000001314 -0.000001091 6 7 -0.000000312 0.000002701 -0.000000208 7 7 -0.000000218 0.000002021 -0.000000907 8 7 -0.000000180 0.000001787 -0.000000346 9 7 0.000000145 -0.000000739 -0.000000169 10 7 0.000000503 -0.000003934 0.000001000 11 6 -0.000000340 0.000002500 -0.000000714 12 6 -0.000000264 0.000002156 -0.000000019 13 6 -0.000000196 0.000001039 -0.000000287 14 6 -0.000000158 0.000000986 -0.000000313 15 6 -0.000000213 0.000000874 0.000000095 16 6 -0.000000047 0.000001187 0.000000070 17 6 0.000000076 0.000001110 0.000000542 18 6 -0.000000282 0.000001274 0.000001098 19 6 0.000000033 0.000001493 0.000001173 20 6 0.000000172 0.000000905 0.000000867 21 6 -0.000000075 0.000000236 -0.000000009 22 6 0.000000073 -0.000000203 -0.000000417 23 6 0.000000015 -0.000000887 -0.000000981 24 6 0.000000079 -0.000001160 -0.000000151 25 6 0.000000184 -0.000001702 -0.000000069 26 6 0.000000229 -0.000002157 -0.000000382 27 6 0.000000340 -0.000002632 -0.000000091 28 6 0.000000346 -0.000002876 0.000000482 29 6 0.000000247 -0.000002461 0.000000860 30 6 0.000000189 -0.000001845 0.000000567 31 6 0.000000413 -0.000003457 0.000000647 32 1 -0.000000338 0.000002957 -0.000001018 33 1 -0.000000218 0.000002003 0.000000377 34 1 -0.000000129 0.000001140 -0.000000473 35 1 -0.000000074 0.000001175 0.000001478 36 1 -0.000000020 0.000000028 0.000000269 37 1 0.000000040 -0.000001110 -0.000001196 38 1 0.000000215 -0.000002088 -0.000000871 39 1 0.000000361 -0.000003073 -0.000000400 40 1 0.000000322 -0.000002544 0.000001269 41 1 0.000000193 -0.000001506 0.000000770 42 1 -0.000000112 0.000000878 0.000000091 43 1 -0.000000092 0.000000829 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003934 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 0.000000211 RMS 0.000000061 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 Swapping is turned off. Update 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 29 41 DE= 4.18D-11 DEPred=-6.45D-12 R=-6.48D+00 Trust test=-6.48D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 ITU= 0 Eigenvalues --- 0.00037 0.00189 0.00250 0.00656 0.00936 Eigenvalues --- 0.01135 0.01447 0.01514 0.01639 0.01785 Eigenvalues --- 0.01791 0.01875 0.01902 0.02044 0.02078 Eigenvalues --- 0.02097 0.02144 0.02151 0.02178 0.02186 Eigenvalues --- 0.02203 0.02206 0.02214 0.02230 0.02336 Eigenvalues --- 0.02442 0.02503 0.02526 0.02569 0.02607 Eigenvalues --- 0.02966 0.03527 0.04425 0.04961 0.05707 Eigenvalues --- 0.05850 0.05931 0.06670 0.06746 0.06912 Eigenvalues --- 0.08078 0.08385 0.09160 0.10266 0.12491 Eigenvalues --- 0.13112 0.14469 0.15289 0.15810 0.15955 Eigenvalues --- 0.15984 0.15994 0.16001 0.16006 0.16088 Eigenvalues --- 0.16350 0.16962 0.18594 0.19624 0.21065 Eigenvalues --- 0.22000 0.22288 0.22719 0.22874 0.23830 Eigenvalues --- 0.23969 0.24326 0.24435 0.24635 0.24978 Eigenvalues --- 0.25114 0.25630 0.26043 0.27985 0.28530 Eigenvalues --- 0.29854 0.29886 0.30663 0.32470 0.32784 Eigenvalues --- 0.33245 0.33648 0.34319 0.34843 0.34982 Eigenvalues --- 0.35053 0.35246 0.35278 0.35369 0.35428 Eigenvalues --- 0.35443 0.35461 0.35565 0.35700 0.35943 Eigenvalues --- 0.36067 0.36702 0.39326 0.40600 0.42385 Eigenvalues --- 0.42499 0.43858 0.45671 0.45807 0.46265 Eigenvalues --- 0.46559 0.47642 0.47867 0.48936 0.50098 Eigenvalues --- 0.50851 0.51597 0.51800 0.52604 0.54153 Eigenvalues --- 0.54971 0.56509 0.56865 0.58536 0.61040 Eigenvalues --- 0.64490 0.68235 1.29774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-7.31158601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.25828 0.74172 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 0.00000 2.53458 R12 2.74913 0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 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0.00000 2.51659 R32 2.79248 -0.00000 -0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 0.00000 -0.00000 0.00000 0.00000 2.58539 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78759 0.00000 -0.00000 0.00000 -0.00000 2.78759 R37 2.64801 -0.00000 -0.00000 -0.00000 -0.00000 2.64801 R38 2.64685 -0.00000 -0.00000 -0.00000 -0.00000 2.64685 R39 2.61856 -0.00000 0.00000 0.00000 0.00000 2.61856 R40 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R41 2.64585 -0.00000 -0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 -0.00000 0.00000 -0.00000 0.00000 2.64368 R44 2.71757 -0.00000 0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 -0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A1 1.55344 0.00000 -0.00000 0.00000 0.00000 1.55344 A2 1.87034 0.00000 0.00000 0.00000 0.00000 1.87034 A3 1.79467 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-0.00000 0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.772830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618119 5.312592 7.284427 2 9 0 -1.114000 7.942128 3.832616 3 9 0 3.890592 9.618384 3.870324 4 8 0 3.106220 5.627732 4.901541 5 1 0 3.255442 5.388007 3.965263 6 7 0 5.272913 7.439828 0.955624 7 7 0 4.363257 6.039326 2.465101 8 7 0 4.956403 7.080645 3.087591 9 7 0 2.048745 7.544109 8.478210 10 7 0 -0.372923 9.400892 15.457665 11 6 0 4.576215 6.301025 1.188003 12 6 0 5.490154 7.904709 2.173833 13 6 0 4.935427 7.172742 4.539300 14 6 0 3.532496 6.929903 5.061229 15 6 0 2.417081 8.010128 4.922021 16 6 0 1.059370 7.519469 4.584764 17 6 0 0.115830 8.375080 4.148249 18 6 0 0.349400 9.805989 4.257554 19 6 0 1.638404 10.186031 4.202713 20 6 0 2.662344 9.349267 4.360354 21 6 0 3.065463 7.582008 6.293758 22 6 0 2.282562 6.923122 7.359866 23 6 0 0.985108 5.532057 8.862339 24 6 0 1.313414 6.768400 9.347572 25 6 0 0.950693 7.317984 10.667573 26 6 0 0.329364 6.523593 11.640422 27 6 0 -0.014656 7.054607 12.873220 28 6 0 0.265971 8.398115 13.149940 29 6 0 0.891196 9.200909 12.189865 30 6 0 1.229506 8.659364 10.958749 31 6 0 -0.087931 8.953640 14.428301 32 1 0 4.216079 5.648202 0.406199 33 1 0 6.011129 8.812963 2.439978 34 1 0 0.827464 6.468513 4.705275 35 1 0 -0.477390 10.443503 4.565405 36 1 0 3.693262 8.374096 6.689692 37 1 0 0.411223 4.748241 9.334510 38 1 0 0.117367 5.478758 11.441326 39 1 0 -0.494726 6.436554 13.623390 40 1 0 1.106747 10.240144 12.411411 41 1 0 1.713416 9.271415 10.207057 42 1 0 5.320186 8.149265 4.822493 43 1 0 5.578063 6.392566 4.956276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127762 0.000000 3 F 5.946434 5.277992 0.000000 4 O 2.826996 4.930445 4.195706 0.000000 5 H 3.701806 5.062919 4.278845 0.977932 0.000000 6 N 7.611597 7.022965 3.892607 4.852680 4.163902 7 N 5.593732 5.957441 3.873980 2.772326 1.975337 8 N 5.646555 6.176327 2.861598 2.970614 2.555113 9 N 2.567143 5.634086 5.378441 4.193246 5.145054 10 N 9.353089 11.739632 12.348739 11.737672 12.702110 11 C 6.847899 6.485811 4.320856 4.050255 3.207992 12 C 6.915916 6.809391 2.893676 4.278803 3.812735 13 C 4.690460 6.138968 2.742330 2.421626 2.517369 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673691 3.695939 2.421526 2.480150 2.914404 16 C 3.531386 2.338355 3.596065 2.805104 3.122441 17 C 4.633715 1.341475 3.983952 4.130109 4.337424 18 C 5.564371 2.407507 3.567238 5.047040 5.296138 19 C 5.766089 3.570406 2.346286 4.839518 5.068750 20 C 5.092677 4.064397 1.349499 3.786784 4.024852 21 C 2.868184 4.863622 3.271192 2.399817 3.204936 22 C 1.743842 5.001650 4.693303 2.898243 3.850507 23 C 1.714255 5.959262 7.075318 4.494017 5.399678 24 C 2.543381 6.138788 6.690627 4.927724 5.886102 25 C 3.989076 7.167228 7.754833 6.383602 7.345586 26 C 4.701287 8.065815 9.090352 7.343434 8.292138 27 C 6.077431 9.150343 10.142783 8.678912 9.634459 28 C 6.764096 9.429993 10.036843 9.153039 10.117113 29 C 6.301646 8.686136 8.853554 8.413893 9.368669 30 C 4.985232 7.535796 7.631964 7.028700 7.982170 31 C 8.197730 10.693200 11.302275 10.584112 11.548465 32 H 7.360167 6.738856 5.279058 4.630368 3.695600 33 H 7.417535 7.311994 2.681654 4.964220 4.653023 34 H 2.934845 2.588891 4.472313 2.436835 2.758657 35 H 6.173369 2.683119 4.499247 6.012229 6.312863 36 H 3.746029 5.608855 3.088046 3.329357 4.065824 37 H 2.444980 6.542023 8.104420 5.261913 6.109639 38 H 4.422632 8.091782 9.417739 7.191956 8.108469 39 H 6.775681 9.925196 11.156942 9.470568 10.413579 40 H 7.129392 9.154688 9.004807 9.037167 9.974845 41 H 4.921699 7.098929 6.709297 6.585198 7.511238 42 H 5.273816 6.513180 2.260238 3.356490 3.552824 43 H 4.718876 6.960421 3.799046 2.588045 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616556 6.142316 0.000000 10 N 15.685358 14.231594 13.667626 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815400 15.418379 12 C 1.321871 2.198724 1.341240 7.191557 14.597069 13 C 3.609427 2.431936 1.454778 4.897536 12.343174 14 C 4.488326 2.867608 2.438336 3.775516 11.377345 15 C 4.920704 3.702448 3.267603 3.605457 10.987181 16 C 5.561559 4.195171 4.197733 4.017262 11.127048 17 C 6.137023 5.131215 5.121690 4.814066 11.366357 18 C 6.382981 5.788928 5.479123 5.081123 11.230687 19 C 5.594182 5.257308 4.679320 5.042619 11.460184 20 C 4.696085 4.176218 3.468325 4.537823 11.505035 21 C 5.778297 4.326979 3.755865 2.409768 9.955302 22 C 7.086854 5.391578 5.042476 1.300380 8.874982 23 C 9.194618 7.252163 7.177536 2.308080 7.765982 24 C 9.303399 7.563167 7.249567 1.377761 6.863454 25 C 10.631011 8.975584 8.576606 2.459708 5.388456 26 C 11.808601 10.034606 9.740160 3.741298 4.831502 27 C 13.043615 11.336925 10.975912 4.879893 3.508956 28 C 13.217001 11.684067 11.179747 5.072738 2.596025 29 C 12.186428 10.799160 10.191801 4.226262 3.509488 30 C 10.858127 9.424811 8.850833 2.840426 4.833000 31 C 14.578865 13.092917 12.552495 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570248 16.176782 33 H 2.152620 3.226325 2.129031 7.332852 14.510753 34 H 5.896215 4.207662 4.476578 4.108950 11.209535 35 H 7.424188 6.873130 6.558876 5.486154 10.942545 36 H 6.020605 4.873111 4.030343 2.567511 9.719338 37 H 10.054173 8.029586 8.069867 3.351359 7.730142 38 H 11.848012 9.945574 9.786072 4.095846 5.635114 39 H 13.955089 12.176420 11.879929 5.845409 3.488080 40 H 12.507349 11.277447 10.570520 4.860663 3.489044 41 H 10.080364 8.798065 8.124237 2.466768 5.651412 42 H 3.931693 3.305277 2.069824 4.942955 12.127858 43 H 4.146696 2.794009 2.086120 5.117241 12.439592 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060384 3.622116 1.516442 0.000000 15 C 4.639589 4.124006 2.681372 1.558979 0.000000 16 C 5.038927 5.058937 3.891799 2.586688 1.482521 17 C 5.741062 5.744817 4.982675 3.820428 2.455131 18 C 6.290698 5.863797 5.295754 4.364615 2.818145 19 C 5.728218 4.914953 4.479237 3.863548 2.420392 20 C 4.797759 3.855403 3.152172 2.664904 1.472724 21 C 5.476497 4.791350 2.596610 1.470540 1.576498 22 C 6.613602 6.176333 3.880154 2.616507 2.672595 23 C 8.507807 8.406011 6.081573 4.784516 4.870060 24 C 8.800163 8.378477 6.033402 4.829403 4.727099 25 C 10.200042 9.648553 7.311288 6.184449 5.969985 26 C 11.284429 10.870029 8.489001 7.328773 7.190636 27 C 12.577292 12.062441 9.693890 8.580504 8.369464 28 C 12.886579 12.165955 9.871600 8.846077 8.513310 29 C 11.959501 11.097362 8.888218 7.934191 7.521159 30 C 10.593852 9.792720 7.559975 6.563196 6.186592 31 C 14.286221 13.505083 11.233792 10.244269 9.875964 32 H 1.080321 3.136817 4.463654 4.876408 5.404419 33 H 3.152183 1.080358 2.873084 4.069459 4.440975 34 H 5.143189 5.496502 4.171192 2.767089 2.224958 35 H 7.355671 6.912067 6.324329 5.354476 3.798217 36 H 5.945234 4.882840 2.758697 2.182528 2.210378 37 H 9.280294 9.329207 7.024290 5.723890 5.842382 38 H 11.211069 10.983556 8.586108 7.380688 7.361919 39 H 13.430252 13.002562 10.608922 9.474835 9.309596 40 H 12.390269 11.378775 9.275661 8.418262 7.923440 41 H 9.917771 8.981332 6.849033 5.938963 5.478831 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900252 3.168011 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058228 3.631791 2.650238 22 C 3.090796 4.137317 4.655360 4.585752 3.876530 23 C 4.717305 5.573245 6.314639 6.618035 6.136129 24 C 4.828351 5.572125 6.005376 6.185094 5.775190 25 C 6.087115 6.657029 6.902178 7.105847 6.843747 26 C 7.162889 7.720508 8.079682 8.393244 8.150253 27 C 8.370671 8.825293 9.051648 9.365688 9.214157 28 C 8.646603 9.002972 9.003532 9.226759 9.159919 29 C 7.790577 8.121008 7.973783 8.082288 8.028712 30 C 6.477345 6.906808 6.855315 6.938439 6.787327 31 C 10.013410 10.298336 10.215765 10.443260 10.444334 32 H 5.561192 6.184727 6.860856 6.453668 5.634475 33 H 5.549157 6.153412 6.028670 4.910527 3.897413 34 H 1.082964 2.109905 3.401139 3.837986 3.432855 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700083 2.727557 37 H 5.537137 6.335496 7.166597 7.576996 7.139973 38 H 7.215560 7.847143 8.389597 8.767525 8.461555 39 H 9.234970 9.690663 9.989220 10.361369 10.210525 40 H 8.286177 8.528788 8.200454 8.226075 8.248216 41 H 5.925139 6.329680 6.127226 6.074068 5.923721 42 H 4.313665 5.252705 5.269972 4.253006 2.952575 43 H 4.671886 5.866793 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098631 4.722051 3.021736 2.507079 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127727 4.132242 3.772893 2.485695 1.400650 31 C 8.831538 7.726902 6.621071 5.705511 4.230507 32 H 6.302926 7.329215 9.053119 9.467230 10.897097 33 H 5.004379 6.455927 8.790446 8.600209 9.774267 34 H 2.961720 3.061181 4.264150 4.677285 6.023768 35 H 4.871054 5.274412 6.687663 6.291461 7.003196 36 H 1.085495 2.131791 4.486834 3.912322 4.945766 37 H 4.931673 3.482993 1.080118 2.212501 2.944769 38 H 6.293838 4.840721 2.721579 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951830 6.156564 5.897186 4.634957 3.406515 41 H 4.471693 3.734287 4.039988 2.676527 2.147024 42 H 2.751395 4.143530 6.477888 6.199786 7.344961 43 H 3.084929 4.113278 6.090406 6.132859 7.408634 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919758 13.240231 13.622346 12.748779 11.372908 33 H 11.053136 12.175978 12.160683 11.019279 9.770208 34 H 6.953229 8.232132 8.680495 7.968007 6.638328 35 H 8.128494 8.984349 8.856096 7.845346 6.853575 36 H 6.264974 7.329784 7.313119 6.227929 4.937238 37 H 2.911324 4.245370 5.282063 5.311279 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604375 9.719724 9.744403 8.660259 7.392395 43 H 8.499636 9.715699 9.968785 9.065226 7.751000 31 32 33 34 35 31 C 0.000000 32 H 15.035617 0.000000 33 H 13.451327 4.168234 0.000000 34 H 10.077254 5.535132 6.123594 0.000000 35 H 9.982389 7.894464 7.019756 4.186019 0.000000 36 H 8.632460 6.869215 4.860573 3.972651 5.117556 37 H 6.624293 9.746876 9.768084 4.956047 7.481310 38 H 4.586826 11.772943 11.263996 6.845307 8.501807 39 H 2.673777 14.053730 13.154549 9.015652 9.904698 40 H 2.673985 13.224182 11.203539 8.584156 8.006913 41 H 4.600515 10.744665 8.888646 6.237850 6.164549 42 H 11.052887 5.194037 2.567932 4.798252 6.240313 43 H 11.330572 4.807523 3.518184 4.757832 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614230 2.249151 0.000000 39 H 8.328834 4.697408 2.460373 0.000000 40 H 6.550593 6.333410 4.958905 4.301268 0.000000 41 H 4.134832 4.787081 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832321 10.686551 8.928411 43 H 3.237848 6.969144 8.527023 10.582985 9.506606 41 42 43 41 H 0.000000 42 H 6.577351 0.000000 43 H 7.126989 1.780559 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): 0.3272163 0.0637436 0.0618389 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 2865.8970914786 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000029 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2695 2494. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2879 1787. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 -0.000000034 -0.000000168 -0.000001017 2 9 -0.000000121 0.000001504 0.000000352 3 9 -0.000000096 0.000001378 0.000000851 4 8 -0.000000144 0.000000879 -0.000000955 5 1 -0.000000208 0.000001366 -0.000001072 6 7 -0.000000309 0.000002714 -0.000000213 7 7 -0.000000272 0.000002036 -0.000000806 8 7 -0.000000215 0.000001709 -0.000000445 9 7 0.000000093 -0.000000706 -0.000000030 10 7 0.000000465 -0.000003910 0.000000959 11 6 -0.000000327 0.000002614 -0.000000711 12 6 -0.000000219 0.000002107 -0.000000007 13 6 -0.000000088 0.000001021 -0.000000369 14 6 -0.000000114 0.000000821 -0.000000385 15 6 -0.000000081 0.000000922 0.000000180 16 6 -0.000000135 0.000001103 0.000000015 17 6 -0.000000157 0.000001330 0.000000436 18 6 -0.000000070 0.000001276 0.000001144 19 6 -0.000000084 0.000001235 0.000001237 20 6 -0.000000130 0.000001213 0.000000782 21 6 -0.000000064 0.000000272 -0.000000015 22 6 0.000000015 -0.000000222 -0.000000286 23 6 0.000000072 -0.000000905 -0.000000906 24 6 0.000000104 -0.000001125 -0.000000373 25 6 0.000000194 -0.000001710 -0.000000057 26 6 0.000000193 -0.000002172 -0.000000369 27 6 0.000000295 -0.000002695 -0.000000136 28 6 0.000000330 -0.000002858 0.000000483 29 6 0.000000297 -0.000002443 0.000000834 30 6 0.000000252 -0.000001833 0.000000556 31 6 0.000000434 -0.000003466 0.000000730 32 1 -0.000000389 0.000002978 -0.000001011 33 1 -0.000000196 0.000001992 0.000000368 34 1 -0.000000139 0.000001030 -0.000000447 35 1 -0.000000059 0.000001143 0.000001457 36 1 0.000000008 0.000000079 0.000000284 37 1 0.000000068 -0.000001084 -0.000001232 38 1 0.000000188 -0.000002063 -0.000000881 39 1 0.000000320 -0.000003059 -0.000000409 40 1 0.000000339 -0.000002535 0.000001281 41 1 0.000000207 -0.000001526 0.000000802 42 1 -0.000000093 0.000000918 0.000000105 43 1 -0.000000132 0.000000840 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003910 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000016 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 29 42 DE= -3.18D-11 DEPred=-1.77D-11 R= 1.80D+00 Trust test= 1.80D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 ITU= 1 0 Eigenvalues --- 0.00038 0.00191 0.00256 0.00698 0.00892 Eigenvalues --- 0.01179 0.01436 0.01513 0.01632 0.01790 Eigenvalues --- 0.01792 0.01876 0.01903 0.02034 0.02078 Eigenvalues --- 0.02097 0.02144 0.02151 0.02178 0.02185 Eigenvalues --- 0.02196 0.02205 0.02213 0.02227 0.02342 Eigenvalues --- 0.02434 0.02504 0.02529 0.02570 0.02609 Eigenvalues --- 0.02983 0.03531 0.04444 0.04999 0.05730 Eigenvalues --- 0.05813 0.05939 0.06693 0.06752 0.06912 Eigenvalues --- 0.08092 0.08411 0.09155 0.10208 0.12482 Eigenvalues --- 0.13180 0.14413 0.15219 0.15810 0.15945 Eigenvalues --- 0.15984 0.15994 0.16001 0.16006 0.16091 Eigenvalues --- 0.16282 0.16960 0.18628 0.19747 0.21041 Eigenvalues --- 0.21998 0.22284 0.22725 0.22873 0.23837 Eigenvalues --- 0.23971 0.24325 0.24442 0.24642 0.24978 Eigenvalues --- 0.25114 0.25630 0.26059 0.27972 0.28543 Eigenvalues --- 0.29840 0.30120 0.30697 0.32409 0.32843 Eigenvalues --- 0.33154 0.33560 0.34323 0.34867 0.34984 Eigenvalues --- 0.35037 0.35245 0.35283 0.35369 0.35426 Eigenvalues --- 0.35440 0.35461 0.35568 0.35694 0.35944 Eigenvalues --- 0.36069 0.36576 0.39305 0.40538 0.42347 Eigenvalues --- 0.42496 0.43952 0.45714 0.45819 0.46223 Eigenvalues --- 0.46564 0.47581 0.47865 0.48961 0.50102 Eigenvalues --- 0.50939 0.51689 0.51845 0.52618 0.54137 Eigenvalues --- 0.55057 0.56419 0.56914 0.58564 0.61000 Eigenvalues --- 0.64496 0.68287 1.29748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.75653537D-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: 0.85231 0.14769 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 -0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 -0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 0.00000 -0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 -0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 0.00000 0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 0.00000 0.00000 2.51659 R32 2.79248 -0.00000 0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 0.00000 -0.00000 0.00000 0.00000 2.58539 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78759 0.00000 0.00000 0.00000 0.00000 2.78759 R37 2.64801 0.00000 0.00000 0.00000 0.00000 2.64801 R38 2.64685 0.00000 0.00000 0.00000 0.00000 2.64685 R39 2.61856 -0.00000 -0.00000 -0.00000 -0.00000 2.61856 R40 2.04951 0.00000 -0.00000 0.00000 0.00000 2.04951 R41 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 -0.00000 -0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 -0.00000 0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 A1 1.55344 -0.00000 -0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 -0.00000 -0.00000 -0.00000 -0.00000 1.87034 A3 1.79467 -0.00000 -0.00000 0.00000 -0.00000 1.79467 A4 1.79475 -0.00000 -0.00000 -0.00000 -0.00000 1.79475 A5 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A6 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A7 2.27403 -0.00000 -0.00000 -0.00000 -0.00000 2.27402 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99894 0.00000 0.00000 -0.00000 0.00000 1.99894 A10 2.15931 0.00000 0.00000 0.00000 0.00000 2.15931 A11 2.12493 -0.00000 -0.00000 -0.00000 -0.00000 2.12493 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21673 0.00000 -0.00000 -0.00000 -0.00000 2.21673 A14 2.14194 0.00000 0.00000 0.00000 0.00000 2.14194 A15 1.92480 -0.00000 -0.00000 -0.00000 -0.00000 1.92480 A16 1.88779 0.00000 -0.00000 -0.00000 -0.00000 1.88779 A17 1.90383 0.00000 0.00000 0.00000 0.00000 1.90383 A18 1.96234 0.00000 0.00000 0.00000 0.00000 1.96234 A19 1.87363 -0.00000 -0.00000 -0.00000 -0.00000 1.87363 A20 1.91090 -0.00000 0.00000 0.00000 0.00000 1.91090 A21 1.97927 -0.00000 -0.00000 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-0.00089 D109 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.703014D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618130 5.312586 7.284432 2 9 0 -1.113999 7.942129 3.832626 3 9 0 3.890595 9.618382 3.870327 4 8 0 3.106222 5.627730 4.901540 5 1 0 3.255438 5.388008 3.965261 6 7 0 5.272907 7.439833 0.955620 7 7 0 4.363245 6.039332 2.465096 8 7 0 4.956401 7.080646 3.087588 9 7 0 2.048750 7.544106 8.478211 10 7 0 -0.372939 9.400900 15.457656 11 6 0 4.576201 6.301033 1.187998 12 6 0 5.490155 7.904708 2.173830 13 6 0 4.935429 7.172738 4.539296 14 6 0 3.532499 6.929900 5.061229 15 6 0 2.417085 8.010126 4.922025 16 6 0 1.059373 7.519468 4.584770 17 6 0 0.115833 8.375080 4.148257 18 6 0 0.349403 9.805989 4.257563 19 6 0 1.638407 10.186030 4.202719 20 6 0 2.662347 9.349265 4.360358 21 6 0 3.065470 7.582004 6.293759 22 6 0 2.282570 6.923119 7.359868 23 6 0 0.985117 5.532052 8.862342 24 6 0 1.313420 6.768397 9.347573 25 6 0 0.950695 7.317983 10.667573 26 6 0 0.329364 6.523593 11.640421 27 6 0 -0.014661 7.054609 12.873217 28 6 0 0.265963 8.398118 13.149935 29 6 0 0.891190 9.200911 12.189861 30 6 0 1.229505 8.659364 10.958747 31 6 0 -0.087943 8.953645 14.428294 32 1 0 4.216059 5.648216 0.406193 33 1 0 6.011137 8.812958 2.439977 34 1 0 0.827466 6.468512 4.705282 35 1 0 -0.477386 10.443503 4.565415 36 1 0 3.693270 8.374092 6.689693 37 1 0 0.411234 4.748236 9.334514 38 1 0 0.117369 5.478757 11.441327 39 1 0 -0.494731 6.436557 13.623387 40 1 0 1.106739 10.240147 12.411405 41 1 0 1.713416 9.271414 10.207055 42 1 0 5.320190 8.149261 4.822491 43 1 0 5.578065 6.392561 4.956269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127766 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826996 4.930445 4.195706 0.000000 5 H 3.701805 5.062915 4.278844 0.977932 0.000000 6 N 7.611598 7.022964 3.892606 4.852682 4.163905 7 N 5.593730 5.957430 3.873974 2.772325 1.975337 8 N 5.646555 6.176324 2.861596 2.970614 2.555114 9 N 2.567143 5.634080 5.378439 4.193247 5.145053 10 N 9.353089 11.739613 12.348734 11.737673 12.702109 11 C 6.847899 6.485802 4.320850 4.050256 3.207993 12 C 6.915917 6.809394 2.893678 4.278804 3.812737 13 C 4.690459 6.138967 2.742330 2.421625 2.517369 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673692 3.695938 2.421526 2.480150 2.914402 16 C 3.531389 2.338355 3.596066 2.805104 3.122438 17 C 4.633719 1.341475 3.983952 4.130109 4.337420 18 C 5.564375 2.407507 3.567238 5.047039 5.296134 19 C 5.766092 3.570406 2.346286 4.839518 5.068747 20 C 5.092678 4.064397 1.349499 3.786784 4.024850 21 C 2.868184 4.863622 3.271191 2.399817 3.204936 22 C 1.743842 5.001649 4.693303 2.898243 3.850506 23 C 1.714255 5.959261 7.075317 4.494017 5.399677 24 C 2.543381 6.138782 6.690625 4.927725 5.886102 25 C 3.989076 7.167218 7.754831 6.383603 7.345586 26 C 4.701287 8.065805 9.090349 7.343434 8.292138 27 C 6.077431 9.150329 10.142780 8.678913 9.634459 28 C 6.764096 9.429977 10.036839 9.153040 10.117113 29 C 6.301646 8.686120 8.853550 8.413894 9.368668 30 C 4.985232 7.535783 7.631960 7.028700 7.982169 31 C 8.197729 10.693182 11.302270 10.584113 11.548465 32 H 7.360167 6.738843 5.279051 4.630368 3.695601 33 H 7.417537 7.312002 2.681661 4.964222 4.653026 34 H 2.934847 2.588891 4.472314 2.436835 2.758654 35 H 6.173374 2.683119 4.499247 6.012229 6.312859 36 H 3.746029 5.608855 3.088045 3.329357 4.065824 37 H 2.444980 6.542022 8.104419 5.261912 6.109638 38 H 4.422632 8.091773 9.417737 7.191957 8.108469 39 H 6.775681 9.925182 11.156939 9.470569 10.413579 40 H 7.129392 9.154671 9.004802 9.037168 9.974844 41 H 4.921699 7.098916 6.709293 6.585198 7.511236 42 H 5.273815 6.513181 2.260238 3.356490 3.552824 43 H 4.718874 6.960420 3.799046 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616554 6.142316 0.000000 10 N 15.685357 14.231592 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418376 12 C 1.321871 2.198724 1.341240 7.191558 14.597071 13 C 3.609427 2.431936 1.454778 4.897538 12.343179 14 C 4.488327 2.867605 2.438336 3.775516 11.377345 15 C 4.920703 3.702441 3.267602 3.605455 10.987175 16 C 5.561559 4.195163 4.197731 4.017257 11.127038 17 C 6.137021 5.131205 5.121687 4.814061 11.366341 18 C 6.382978 5.788918 5.479121 5.081118 11.230671 19 C 5.594179 5.257298 4.679317 5.042615 11.460172 20 C 4.696083 4.176210 3.468322 4.537820 11.505028 21 C 5.778297 4.326976 3.755865 2.409768 9.955302 22 C 7.086854 5.391576 5.042476 1.300380 8.874982 23 C 9.194619 7.252161 7.177536 2.308080 7.765982 24 C 9.303399 7.563165 7.249567 1.377761 6.863454 25 C 10.631010 8.975582 8.576607 2.459708 5.388455 26 C 11.808602 10.034606 9.740161 3.741298 4.831501 27 C 13.043615 11.336924 10.975914 4.879893 3.508956 28 C 13.217001 11.684066 11.179749 5.072738 2.596025 29 C 12.186427 10.799157 10.191802 4.226262 3.509488 30 C 10.858126 9.424808 8.850833 2.840426 4.833000 31 C 14.578864 13.092915 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570245 16.176777 33 H 2.152620 3.226325 2.129031 7.332855 14.510757 34 H 5.896216 4.207655 4.476577 4.108945 11.209524 35 H 7.424184 6.873119 6.558873 5.486149 10.942525 36 H 6.020605 4.873109 4.030343 2.567512 9.719340 37 H 10.054174 8.029584 8.069867 3.351359 7.730142 38 H 11.848014 9.945574 9.786074 4.095846 5.635114 39 H 13.955090 12.176420 11.879931 5.845409 3.488080 40 H 12.507347 11.277444 10.570521 4.860663 3.489044 41 H 10.080363 8.798061 8.124237 2.466768 5.651412 42 H 3.931693 3.305277 2.069824 4.942957 12.127863 43 H 4.146696 2.794012 2.086120 5.117245 12.439602 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060383 3.622118 1.516442 0.000000 15 C 4.639584 4.124008 2.681372 1.558979 0.000000 16 C 5.038921 5.058939 3.891799 2.586688 1.482521 17 C 5.741053 5.744819 4.982674 3.820428 2.455131 18 C 6.290689 5.863799 5.295754 4.364615 2.818145 19 C 5.728209 4.914954 4.479237 3.863548 2.420392 20 C 4.797752 3.855404 3.152172 2.664904 1.472724 21 C 5.476495 4.791352 2.596611 1.470540 1.576499 22 C 6.613601 6.176334 3.880154 2.616507 2.672594 23 C 8.507807 8.406013 6.081574 4.784516 4.870060 24 C 8.800161 8.378478 6.033404 4.829403 4.727097 25 C 10.200040 9.648554 7.311291 6.184449 5.969982 26 C 11.284428 10.870031 8.489004 7.328774 7.190633 27 C 12.577291 12.062443 9.693894 8.580504 8.369460 28 C 12.886577 12.165957 9.871604 8.846077 8.513306 29 C 11.959497 11.097363 8.888222 7.934191 7.521154 30 C 10.593849 9.792722 7.559978 6.563196 6.186588 31 C 14.286219 13.505085 11.233796 10.244269 9.875958 32 H 1.080321 3.136817 4.463654 4.876406 5.404412 33 H 3.152182 1.080358 2.873084 4.069461 4.440981 34 H 5.143185 5.496505 4.171192 2.767089 2.224958 35 H 7.355660 6.912068 6.324329 5.354476 3.798217 36 H 5.945232 4.882840 2.758698 2.182528 2.210378 37 H 9.280294 9.329209 7.024291 5.723890 5.842382 38 H 11.211070 10.983558 8.586111 7.380689 7.361917 39 H 13.430251 13.002564 10.608926 9.474836 9.309592 40 H 12.390264 11.378776 9.275665 8.418262 7.923435 41 H 9.917766 8.981333 6.849036 5.938962 5.478827 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900253 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090795 4.137316 4.655359 4.585752 3.876529 23 C 4.717304 5.573244 6.314638 6.618035 6.136129 24 C 4.828347 5.572120 6.005372 6.185091 5.775188 25 C 6.087109 6.657021 6.902170 7.105841 6.843743 26 C 7.162883 7.720500 8.079673 8.393238 8.150249 27 C 8.370663 8.825282 9.051637 9.365680 9.214152 28 C 8.646594 9.002959 9.003519 9.226749 9.159913 29 C 7.790567 8.120995 7.973770 8.082278 8.028706 30 C 6.477337 6.906798 6.855304 6.938430 6.787322 31 C 10.013400 10.298321 10.215750 10.443249 10.444327 32 H 5.561183 6.184714 6.860842 6.453655 5.634466 33 H 5.549164 6.153419 6.028678 4.910535 3.897420 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375732 3.700084 2.727557 37 H 5.537136 6.335496 7.166597 7.576996 7.139973 38 H 7.215556 7.847136 8.389591 8.767520 8.461552 39 H 9.234963 9.690653 9.989209 10.361362 10.210520 40 H 8.286167 8.528774 8.200439 8.226063 8.248209 41 H 5.925131 6.329670 6.127215 6.074059 5.923715 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098631 4.722051 3.021736 2.507080 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127726 4.132242 3.772893 2.485695 1.400650 31 C 8.831538 7.726902 6.621071 5.705511 4.230507 32 H 6.302923 7.329213 9.053118 9.467228 10.897093 33 H 5.004382 6.455930 8.790449 8.600213 9.774270 34 H 2.961720 3.061180 4.264148 4.677280 6.023761 35 H 4.871055 5.274413 6.687664 6.291456 7.003187 36 H 1.085495 2.131791 4.486835 3.912322 4.945767 37 H 4.931673 3.482993 1.080118 2.212501 2.944769 38 H 6.293838 4.840721 2.721579 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951830 6.156564 5.897186 4.634957 3.406515 41 H 4.471693 3.734287 4.039988 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199787 7.344964 43 H 3.084930 4.113280 6.090407 6.132863 7.408640 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919756 13.240228 13.622342 12.748773 11.372903 33 H 11.053140 12.175982 12.160687 11.019283 9.770212 34 H 6.953222 8.232124 8.680486 7.967998 6.638320 35 H 8.128484 8.984337 8.856080 7.845330 6.853563 36 H 6.264975 7.329786 7.313121 6.227931 4.937240 37 H 2.911324 4.245370 5.282063 5.311279 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604378 9.719727 9.744407 8.660263 7.392398 43 H 8.499643 9.715707 9.968794 9.065234 7.751007 31 32 33 34 35 31 C 0.000000 32 H 15.035612 0.000000 33 H 13.451332 4.168234 0.000000 34 H 10.077243 5.535125 6.123600 0.000000 35 H 9.982371 7.894449 7.019764 4.186019 0.000000 36 H 8.632462 6.869213 4.860576 3.972651 5.117557 37 H 6.624292 9.746875 9.768086 4.956046 7.481311 38 H 4.586826 11.772942 11.264000 6.845302 8.501800 39 H 2.673777 14.053727 13.154553 9.015644 9.904685 40 H 2.673985 13.224176 11.203543 8.584146 8.006895 41 H 4.600514 10.744659 8.888649 6.237842 6.164536 42 H 11.052891 5.194037 2.567932 4.798252 6.240314 43 H 11.330581 4.807526 3.518181 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614231 2.249151 0.000000 39 H 8.328836 4.697408 2.460373 0.000000 40 H 6.550595 6.333410 4.958905 4.301268 0.000000 41 H 4.134833 4.787081 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832323 10.686554 8.928415 43 H 3.237850 6.969145 8.527029 10.582993 9.506615 41 42 43 41 H 0.000000 42 H 6.577354 0.000000 43 H 7.126995 1.780559 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): 0.3272168 0.0637437 0.0618389 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 2865.8974383536 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000011 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2405 1977. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3329 325. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 2 cycles NFock= 2 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 -0.000000071 -0.000000169 -0.000001010 2 9 -0.000000062 0.000001512 0.000000340 3 9 -0.000000045 0.000001370 0.000000835 4 8 -0.000000160 0.000000895 -0.000000968 5 1 -0.000000188 0.000001352 -0.000001063 6 7 -0.000000288 0.000002739 -0.000000240 7 7 -0.000000159 0.000002030 -0.000000803 8 7 -0.000000242 0.000001752 -0.000000416 9 7 0.000000129 -0.000000711 -0.000000026 10 7 0.000000515 -0.000003935 0.000000999 11 6 -0.000000311 0.000002526 -0.000000708 12 6 -0.000000327 0.000002128 0.000000029 13 6 -0.000000103 0.000001034 -0.000000419 14 6 -0.000000089 0.000000780 -0.000000392 15 6 -0.000000012 0.000000920 0.000000235 16 6 -0.000000193 0.000001098 0.000000011 17 6 -0.000000241 0.000001358 0.000000438 18 6 0.000000005 0.000001305 0.000001112 19 6 -0.000000124 0.000001138 0.000001241 20 6 -0.000000214 0.000001309 0.000000800 21 6 -0.000000057 0.000000284 -0.000000028 22 6 -0.000000026 -0.000000198 -0.000000282 23 6 0.000000038 -0.000000891 -0.000000936 24 6 0.000000118 -0.000001161 -0.000000380 25 6 0.000000178 -0.000001711 -0.000000069 26 6 0.000000175 -0.000002185 -0.000000340 27 6 0.000000321 -0.000002602 -0.000000098 28 6 0.000000330 -0.000002865 0.000000529 29 6 0.000000263 -0.000002485 0.000000902 30 6 0.000000235 -0.000001795 0.000000556 31 6 0.000000424 -0.000003483 0.000000594 32 1 -0.000000349 0.000002955 -0.000001023 33 1 -0.000000227 0.000002007 0.000000363 34 1 -0.000000133 0.000001004 -0.000000450 35 1 -0.000000057 0.000001134 0.000001459 36 1 0.000000018 0.000000088 0.000000287 37 1 0.000000072 -0.000001079 -0.000001227 38 1 0.000000188 -0.000002069 -0.000000890 39 1 0.000000338 -0.000003065 -0.000000423 40 1 0.000000353 -0.000002546 0.000001272 41 1 0.000000208 -0.000001526 0.000000788 42 1 -0.000000099 0.000000922 0.000000116 43 1 -0.000000132 0.000000838 -0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003935 RMS 0.000001146 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 0.000000050 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 29 43 DE= -2.05D-11 DEPred=-1.70D-12 R= 1.20D+01 Trust test= 1.20D+01 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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= 0 1 0 Eigenvalues --- 0.00038 0.00188 0.00250 0.00655 0.00917 Eigenvalues --- 0.01122 0.01437 0.01515 0.01649 0.01791 Eigenvalues --- 0.01794 0.01878 0.01903 0.02046 0.02077 Eigenvalues --- 0.02098 0.02144 0.02151 0.02178 0.02185 Eigenvalues --- 0.02195 0.02205 0.02213 0.02229 0.02331 Eigenvalues --- 0.02440 0.02504 0.02527 0.02569 0.02609 Eigenvalues --- 0.02991 0.03543 0.04452 0.05013 0.05732 Eigenvalues --- 0.05842 0.05950 0.06693 0.06765 0.06929 Eigenvalues --- 0.08088 0.08385 0.09155 0.10286 0.12490 Eigenvalues --- 0.13075 0.14574 0.15250 0.15810 0.15946 Eigenvalues --- 0.15984 0.15994 0.16002 0.16006 0.16091 Eigenvalues --- 0.16348 0.16984 0.18652 0.19722 0.21039 Eigenvalues --- 0.22001 0.22265 0.22730 0.22880 0.23843 Eigenvalues --- 0.23985 0.24337 0.24436 0.24641 0.24976 Eigenvalues --- 0.25114 0.25677 0.26058 0.27957 0.28538 Eigenvalues --- 0.29862 0.30035 0.30656 0.32413 0.32811 Eigenvalues --- 0.33201 0.33628 0.34325 0.34855 0.34983 Eigenvalues --- 0.35045 0.35244 0.35284 0.35370 0.35422 Eigenvalues --- 0.35440 0.35461 0.35563 0.35695 0.35945 Eigenvalues --- 0.36071 0.36587 0.39331 0.40508 0.42324 Eigenvalues --- 0.42497 0.43901 0.45735 0.45854 0.46294 Eigenvalues --- 0.46573 0.47717 0.47882 0.48977 0.50150 Eigenvalues --- 0.50928 0.51666 0.51847 0.52615 0.54131 Eigenvalues --- 0.55003 0.56453 0.56873 0.58531 0.61064 Eigenvalues --- 0.64494 0.68306 1.29757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-6.02284221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.82280359D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 0.00000 -0.00000 -0.00000 2.51659 R32 2.79248 0.00000 0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58539 0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 -0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78759 0.00000 0.00000 -0.00000 -0.00000 2.78759 R37 2.64801 0.00000 0.00000 -0.00000 -0.00000 2.64801 R38 2.64685 0.00000 0.00000 -0.00000 -0.00000 2.64685 R39 2.61856 -0.00000 0.00000 0.00000 0.00000 2.61856 R40 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R41 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 -0.00000 0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 -0.00000 0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A1 1.55344 -0.00000 0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 -0.00000 0.00000 0.00000 0.00000 1.87034 A3 1.79467 -0.00000 0.00000 0.00000 0.00000 1.79467 A4 1.79475 0.00000 0.00000 0.00000 0.00000 1.79475 A5 1.91189 0.00000 0.00000 -0.00000 -0.00000 1.91189 A6 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09724 A7 2.27402 0.00000 0.00000 0.00000 0.00000 2.27403 A8 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99894 -0.00000 0.00000 -0.00000 -0.00000 1.99894 A10 2.15931 0.00000 0.00000 -0.00000 -0.00000 2.15931 A11 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21673 -0.00000 0.00000 0.00000 0.00000 2.21673 A14 2.14194 0.00000 0.00000 -0.00000 -0.00000 2.14194 A15 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A16 1.88779 0.00000 0.00000 0.00000 0.00000 1.88779 A17 1.90383 -0.00000 0.00000 -0.00000 -0.00000 1.90382 A18 1.96234 -0.00000 0.00000 -0.00000 -0.00000 1.96234 A19 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A20 1.91090 0.00000 0.00000 -0.00000 -0.00000 1.91090 A21 1.97927 0.00000 0.00000 0.00000 0.00000 1.97928 A22 2.00717 0.00000 0.00000 0.00000 0.00000 2.00717 A23 2.00148 0.00000 0.00000 0.00000 0.00000 2.00148 A24 2.11791 -0.00000 0.00000 0.00000 0.00000 2.11791 A25 2.10747 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.18367 A45 2.03266 -0.00000 0.00000 -0.00000 -0.00000 2.03266 A46 2.13050 0.00000 0.00000 0.00001 0.00001 2.13051 A47 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93594 A48 1.94832 -0.00000 0.00000 -0.00000 -0.00000 1.94832 A49 1.99295 0.00000 0.00000 -0.00000 -0.00000 1.99295 A50 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A51 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A52 1.93215 -0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10096 0.00000 0.00000 -0.00000 -0.00000 2.10096 A54 2.25007 -0.00000 0.00000 -0.00000 -0.00000 2.25007 A55 1.99662 0.00000 0.00000 -0.00000 -0.00000 1.99661 A56 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 A57 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A58 2.11656 0.00000 0.00000 0.00000 0.00000 2.11656 A59 2.08734 0.00000 0.00000 0.00000 0.00000 2.08734 A60 2.07928 -0.00000 0.00000 -0.00000 -0.00000 2.07928 A61 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A62 2.10061 -0.00000 0.00000 0.00000 0.00000 2.10061 A63 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A64 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A65 2.10262 -0.00000 0.00000 -0.00000 -0.00000 2.10262 A66 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A67 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09969 A68 2.09098 -0.00000 0.00000 0.00000 0.00000 2.09098 A69 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A70 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A71 2.09284 0.00000 0.00000 -0.00000 -0.00000 2.09284 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 2.10591 -0.00000 0.00000 0.00000 0.00000 2.10591 A74 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A75 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A76 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00907 0.00000 0.00000 0.00000 0.00000 0.00908 D2 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D3 -0.01021 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D4 3.12742 0.00000 0.00000 0.00000 0.00000 3.12743 D5 -0.89479 0.00000 0.00000 0.00002 0.00002 -0.89476 D6 1.65035 -0.00000 0.00000 0.00003 0.00003 1.65038 D7 2.87009 0.00000 0.00000 0.00003 0.00003 2.87012 D8 -0.00694 0.00000 0.00000 0.00000 0.00000 -0.00694 D9 3.13439 0.00000 0.00000 0.00000 0.00000 3.13440 D10 0.00581 -0.00000 0.00000 -0.00000 -0.00000 0.00581 D11 -3.13010 -0.00000 0.00000 0.00000 0.00000 -3.13010 D12 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00114 D13 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D14 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00510 D15 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D16 -0.00314 -0.00000 0.00000 0.00000 0.00000 -0.00314 D17 3.13306 -0.00000 0.00000 -0.00000 -0.00000 3.13306 D18 -3.13736 -0.00000 0.00000 -0.00000 -0.00000 -3.13737 D19 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D20 -0.83325 -0.00000 0.00000 -0.00004 -0.00004 -0.83329 D21 -2.98572 -0.00000 0.00000 -0.00004 -0.00004 -2.98575 D22 1.22035 -0.00000 0.00000 -0.00004 -0.00004 1.22032 D23 2.30031 -0.00000 0.00000 -0.00003 -0.00003 2.30028 D24 0.14785 -0.00000 0.00000 -0.00003 -0.00003 0.14782 D25 -1.92927 -0.00000 0.00000 -0.00003 -0.00003 -1.92930 D26 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D27 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D28 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D29 -3.13761 -0.00000 0.00000 -0.00001 -0.00001 -3.13761 D30 1.20424 -0.00000 0.00000 -0.00001 -0.00001 1.20423 D31 -1.29873 -0.00000 0.00000 -0.00002 -0.00002 -1.29874 D32 -2.60249 -0.00000 0.00000 -0.00001 -0.00001 -2.60251 D33 -2.97051 -0.00000 0.00000 -0.00001 -0.00001 -2.97052 D34 0.80971 -0.00000 0.00000 -0.00001 -0.00001 0.80969 D35 -0.49406 -0.00000 0.00000 -0.00001 -0.00001 -0.49407 D36 -0.86790 -0.00000 0.00000 -0.00001 -0.00001 -0.86791 D37 2.91232 -0.00000 0.00000 -0.00001 -0.00001 2.91230 D38 1.60855 -0.00000 0.00000 -0.00001 -0.00001 1.60854 D39 -0.04122 -0.00000 0.00000 0.00000 0.00000 -0.04122 D40 -2.56092 -0.00000 0.00000 -0.00000 -0.00000 -2.56092 D41 2.45235 0.00000 0.00000 0.00000 0.00000 2.45236 D42 -0.06735 0.00000 0.00000 0.00000 0.00000 -0.06735 D43 0.07413 -0.00000 0.00000 0.00001 0.00001 0.07414 D44 2.66745 -0.00000 0.00000 -0.00000 -0.00000 2.66745 D45 -2.39448 -0.00000 0.00000 0.00001 0.00001 -2.39448 D46 0.19883 -0.00000 0.00000 -0.00000 -0.00000 0.19883 D47 -2.87590 0.00000 0.00000 -0.00000 -0.00000 -2.87590 D48 0.28044 0.00000 0.00000 -0.00001 -0.00001 0.28043 D49 -0.28707 0.00000 0.00000 -0.00000 -0.00000 -0.28707 D50 2.86927 -0.00000 0.00000 -0.00001 -0.00001 2.86926 D51 2.29126 0.00000 0.00000 -0.00001 -0.00001 2.29125 D52 -0.83559 -0.00000 0.00000 -0.00001 -0.00001 -0.83560 D53 0.07328 0.00000 0.00000 0.00001 0.00001 0.07329 D54 3.07233 0.00000 0.00000 0.00000 0.00000 3.07234 D55 -2.47345 -0.00000 0.00000 0.00001 0.00001 -2.47345 D56 0.52560 -0.00000 0.00000 0.00000 0.00000 0.52560 D57 1.24221 -0.00000 0.00000 0.00001 0.00001 1.24222 D58 -2.04192 -0.00000 0.00000 0.00000 0.00000 -2.04192 D59 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0.00000 0.00000 0.00000 -0.00548 D96 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12956 -0.00000 0.00000 0.00000 0.00000 3.12956 D100 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D103 3.13611 -0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.038397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618063 5.312621 7.284406 2 9 0 -1.114012 7.942107 3.832559 3 9 0 3.890567 9.618396 3.870305 4 8 0 3.106215 5.627745 4.901543 5 1 0 3.255468 5.388007 3.965274 6 7 0 5.272948 7.439804 0.955643 7 7 0 4.363326 6.039292 2.465131 8 7 0 4.956418 7.080649 3.087612 9 7 0 2.048719 7.544123 8.478205 10 7 0 -0.372827 9.400853 15.457716 11 6 0 4.576294 6.300975 1.188032 12 6 0 5.490150 7.904717 2.173847 13 6 0 4.935415 7.172768 4.539318 14 6 0 3.532479 6.929920 5.061229 15 6 0 2.417058 8.010136 4.922001 16 6 0 1.059354 7.519466 4.584731 17 6 0 0.115812 8.375068 4.148204 18 6 0 0.349371 9.805980 4.257507 19 6 0 1.638373 10.186030 4.202675 20 6 0 2.662317 9.349274 4.360329 21 6 0 3.065427 7.582030 6.293748 22 6 0 2.282523 6.923144 7.359854 23 6 0 0.985061 5.532080 8.862322 24 6 0 1.313386 6.768414 9.347564 25 6 0 0.950685 7.317988 10.667576 26 6 0 0.329333 6.523602 11.640414 27 6 0 -0.014662 7.054604 12.873223 28 6 0 0.266013 8.398098 13.149966 29 6 0 0.891259 9.200888 12.189902 30 6 0 1.229544 8.659354 10.958774 31 6 0 -0.087860 8.953611 14.428341 32 1 0 4.216200 5.648122 0.406234 33 1 0 6.011081 8.812998 2.439984 34 1 0 0.827455 6.468508 4.705241 35 1 0 -0.477426 10.443489 4.565348 36 1 0 3.693217 8.374124 6.689685 37 1 0 0.411174 4.748264 9.334491 38 1 0 0.117299 5.478777 11.441300 39 1 0 -0.494747 6.436554 13.623385 40 1 0 1.106848 10.240112 12.411466 41 1 0 1.713471 9.271401 10.207091 42 1 0 5.320157 8.149300 4.822504 43 1 0 5.578055 6.392607 4.956316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127736 0.000000 3 F 5.946432 5.277990 0.000000 4 O 2.827001 4.930447 4.195706 0.000000 5 H 3.701813 5.062944 4.278850 0.977932 0.000000 6 N 7.611592 7.022978 3.892621 4.852671 4.163889 7 N 5.593740 5.957499 3.874015 2.772328 1.975335 8 N 5.646558 6.176340 2.861609 2.970611 2.555104 9 N 2.567143 5.634118 5.378452 4.193245 5.145058 10 N 9.353090 11.739743 12.348763 11.737668 12.702113 11 C 6.847901 6.485863 4.320890 4.050251 3.207984 12 C 6.915912 6.809381 2.893671 4.278793 3.812721 13 C 4.690467 6.138971 2.742332 2.421626 2.517364 14 C 3.350099 4.911621 2.962166 1.379442 1.911896 15 C 3.673682 3.695939 2.421527 2.480149 2.914416 16 C 3.531369 2.338355 3.596064 2.805105 3.122461 17 C 4.633692 1.341474 3.983951 4.130110 4.337446 18 C 5.564348 2.407507 3.567237 5.047040 5.296158 19 C 5.766073 3.570406 2.346286 4.839518 5.068766 20 C 5.092667 4.064396 1.349499 3.786784 4.024864 21 C 2.868185 4.863622 3.271195 2.399818 3.204940 22 C 1.743842 5.001655 4.693307 2.898244 3.850512 23 C 1.714255 5.959266 7.075321 4.494019 5.399683 24 C 2.543381 6.138819 6.690637 4.927724 5.886107 25 C 3.989076 7.167284 7.754848 6.383601 7.345591 26 C 4.701287 8.065854 9.090364 7.343433 8.292141 27 C 6.077432 9.150401 10.142799 8.678910 9.634462 28 C 6.764097 9.430084 10.036863 9.153037 10.117117 29 C 6.301647 8.686243 8.853578 8.413890 9.368674 30 C 4.985233 7.535890 7.631985 7.028698 7.982176 31 C 8.197730 10.693302 11.302297 10.584109 11.548469 32 H 7.360172 6.738934 5.279100 4.630366 3.695596 33 H 7.417525 7.311954 2.681616 4.964208 4.653008 34 H 2.934830 2.588892 4.472311 2.436835 2.758674 35 H 6.173343 2.683120 4.499247 6.012229 6.312883 36 H 3.746032 5.608855 3.088051 3.329357 4.065825 37 H 2.444979 6.542024 8.104423 5.261915 6.109645 38 H 4.422632 8.091790 9.417747 7.191956 8.108472 39 H 6.775681 9.925243 11.156955 9.470566 10.413581 40 H 7.129393 9.154818 9.004835 9.037164 9.974851 41 H 4.921700 7.099038 6.709322 6.585196 7.511244 42 H 5.273824 6.513175 2.260233 3.356490 3.552819 43 H 4.718889 6.960427 3.799046 2.588051 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185076 6.616568 6.142313 0.000000 10 N 15.685363 14.231602 13.667614 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815412 15.418396 12 C 1.321871 2.198724 1.341240 7.191550 14.597058 13 C 3.609427 2.431934 1.454778 4.897524 12.343144 14 C 4.488324 2.867620 2.438337 3.775515 11.377340 15 C 4.920710 3.702485 3.267611 3.605471 10.987213 16 C 5.561565 4.195218 4.197742 4.017286 11.127109 17 C 6.137037 5.131273 5.121703 4.814094 11.366444 18 C 6.383002 5.788988 5.479139 5.081149 11.230778 19 C 5.594204 5.257363 4.679336 5.042639 11.460252 20 C 4.696100 4.176264 3.468338 4.537838 11.505075 21 C 5.778299 4.326995 3.755867 2.409768 9.955301 22 C 7.086854 5.391590 5.042477 1.300380 8.874982 23 C 9.194615 7.252171 7.177535 2.308080 7.765983 24 C 9.303400 7.563177 7.249564 1.377761 6.863454 25 C 10.631013 8.975593 8.576600 2.459708 5.388456 26 C 11.808602 10.034613 9.740155 3.741299 4.831501 27 C 13.043616 11.336931 10.975905 4.879893 3.508955 28 C 13.217006 11.684076 11.179738 5.072738 2.596025 29 C 12.186435 10.799171 10.191791 4.226261 3.509488 30 C 10.858133 9.424823 8.850824 2.840425 4.833000 31 C 14.578870 13.092925 12.552484 6.477326 1.157949 32 H 2.151439 2.100885 3.128873 8.570268 16.176813 33 H 2.152620 3.226325 2.129031 7.332835 14.510727 34 H 5.896212 4.207696 4.476581 4.108976 11.209596 35 H 7.424210 6.873190 6.558892 5.486181 10.942655 36 H 6.020610 4.873124 4.030345 2.567504 9.719324 37 H 10.054169 8.029592 8.069867 3.351358 7.730144 38 H 11.848011 9.945579 9.786070 4.095848 5.635113 39 H 13.955089 12.176425 11.879923 5.845409 3.488080 40 H 12.507358 11.277460 10.570508 4.860661 3.489044 41 H 10.080373 8.798079 8.124228 2.466765 5.651412 42 H 3.931695 3.305278 2.069824 4.942943 12.127827 43 H 4.146697 2.793993 2.086118 5.117216 12.439531 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537506 0.000000 14 C 4.060391 3.622110 1.516442 0.000000 15 C 4.639618 4.123998 2.681372 1.558978 0.000000 16 C 5.038964 5.058926 3.891801 2.586689 1.482521 17 C 5.741113 5.744808 4.982677 3.820429 2.455131 18 C 6.290756 5.863791 5.295756 4.364615 2.818145 19 C 5.728273 4.914948 4.479238 3.863548 2.420392 20 C 4.797802 3.855397 3.152173 2.664904 1.472725 21 C 5.476509 4.791346 2.596609 1.470540 1.576498 22 C 6.613612 6.176327 3.880151 2.616508 2.672598 23 C 8.507812 8.406005 6.081571 4.784517 4.870062 24 C 8.800173 8.378470 6.033393 4.829403 4.727111 25 C 10.200054 9.648545 7.311272 6.184447 5.970004 26 C 11.284437 10.870022 8.488990 7.328772 7.190650 27 C 12.577302 12.062433 9.693874 8.580502 8.369482 28 C 12.886594 12.165945 9.871576 8.846074 8.513338 29 C 11.959520 11.097351 8.888189 7.934187 7.521192 30 C 10.593870 9.792711 7.559949 6.563192 6.186623 31 C 14.286237 13.505072 11.233764 10.244265 9.875994 32 H 1.080321 3.136817 4.463653 4.876418 5.404459 33 H 3.152183 1.080358 2.873085 4.069445 4.440946 34 H 5.143212 5.496488 4.171193 2.767089 2.224958 35 H 7.355730 6.912062 6.324330 5.354475 3.798216 36 H 5.945246 4.882837 2.758694 2.182529 2.210379 37 H 9.280297 9.329201 7.024290 5.723891 5.842383 38 H 11.211073 10.983551 8.586105 7.380690 7.361924 39 H 13.430258 13.002554 10.608908 9.474834 9.309611 40 H 12.390291 11.378763 9.275626 8.418256 7.923479 41 H 9.917792 8.981321 6.849002 5.938958 5.478868 42 H 4.144759 2.665352 1.087123 2.177079 2.908136 43 H 3.900242 3.168018 1.093400 2.117568 3.550983 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453962 0.000000 19 C 2.755321 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732626 4.058225 3.631789 2.650238 22 C 3.090801 4.137320 4.655360 4.585754 3.876532 23 C 4.717309 5.573247 6.314637 6.618034 6.136130 24 C 4.828374 5.572151 6.005399 6.185111 5.775203 25 C 6.087151 6.657074 6.902222 7.105879 6.843769 26 C 7.162913 7.720539 8.079710 8.393266 8.150268 27 C 8.370705 8.825339 9.051694 9.365722 9.214179 28 C 8.646655 9.003045 9.003606 9.226814 9.159953 29 C 7.790639 8.121096 7.973875 8.082356 8.028753 30 C 6.477402 6.906887 6.855395 6.938498 6.787364 31 C 10.013467 10.298417 10.215849 10.443322 10.444371 32 H 5.561245 6.184801 6.860937 6.453741 5.634531 33 H 5.549124 6.153373 6.028629 4.910487 3.897376 34 H 1.082964 2.109905 3.401139 3.837985 3.432855 35 H 3.303329 2.191873 1.088475 2.162041 3.331264 36 H 3.478291 4.388274 4.375729 3.700082 2.727558 37 H 5.537139 6.335496 7.166594 7.576994 7.139973 38 H 7.215568 7.847149 8.389602 8.767530 8.461561 39 H 9.234998 9.690700 9.989256 10.361397 10.210543 40 H 8.286250 8.528894 8.200566 8.226159 8.248265 41 H 5.925207 6.329774 6.127324 6.074142 5.923766 42 H 4.313662 5.252701 5.269965 4.252999 2.952569 43 H 4.671889 5.866796 6.283199 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098632 4.722052 3.021736 2.507080 1.401264 27 C 7.283860 5.974243 4.405095 3.778344 2.422013 28 C 7.450531 6.306124 5.207205 4.267449 2.792432 29 C 6.489402 5.518433 4.953963 3.764838 2.422049 30 C 5.127725 4.132241 3.772894 2.485695 1.400650 31 C 8.831537 7.726902 6.621073 5.705511 4.230507 32 H 6.302944 7.329230 9.053129 9.467248 10.897118 33 H 5.004364 6.455913 8.790434 8.600194 9.774249 34 H 2.961723 3.061190 4.264159 4.677311 6.023806 35 H 4.871049 5.274411 6.687660 6.291484 7.003245 36 H 1.085495 2.131789 4.486833 3.912317 4.945758 37 H 4.931673 3.482993 1.080118 2.212501 2.944769 38 H 6.293840 4.840723 2.721577 2.734505 2.162378 39 H 8.228641 6.868902 5.067113 4.654258 3.406319 40 H 6.951827 6.156563 5.897188 4.634958 3.406515 41 H 4.471690 3.734286 4.039989 2.676527 2.147024 42 H 2.751393 4.143528 6.477887 6.199777 7.344946 43 H 3.084923 4.113270 6.090400 6.132838 7.408601 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790767 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919773 13.240250 13.622373 12.748812 11.372939 33 H 11.053122 12.175960 12.160661 11.019253 9.770184 34 H 6.953256 8.232169 8.680548 7.968069 6.638385 35 H 8.128526 8.984402 8.856184 7.845456 6.853670 36 H 6.264971 7.329778 7.313107 6.227912 4.937222 37 H 2.911323 4.245370 5.282065 5.311282 4.313310 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393864 2.147683 1.083428 42 H 8.604365 9.719708 9.744378 8.660227 7.392366 43 H 8.499611 9.715665 9.968735 9.065167 7.750948 31 32 33 34 35 31 C 0.000000 32 H 15.035646 0.000000 33 H 13.451303 4.168234 0.000000 34 H 10.077311 5.535169 6.123562 0.000000 35 H 9.982491 7.894549 7.019715 4.186019 0.000000 36 H 8.632447 6.869232 4.860562 3.972654 5.117552 37 H 6.624295 9.746883 9.768073 4.956055 7.481305 38 H 4.586826 11.772950 11.263987 6.845318 8.501811 39 H 2.673777 14.053744 13.154533 9.015682 9.904739 40 H 2.673985 13.224221 11.203509 8.584227 8.007050 41 H 4.600515 10.744701 8.888618 6.237915 6.164664 42 H 11.052858 5.194040 2.567932 4.798249 6.240305 43 H 11.330516 4.807510 3.518201 4.757836 7.295982 36 37 38 39 40 36 H 0.000000 37 H 5.560005 0.000000 38 H 6.614232 2.249146 0.000000 39 H 8.328830 4.697407 2.460372 0.000000 40 H 6.550572 6.333413 4.958905 4.301267 0.000000 41 H 4.134809 4.787084 4.295933 4.958190 2.483075 42 H 2.486734 7.484863 8.832321 10.686539 8.928371 43 H 3.237838 6.969141 8.527014 10.582955 9.506537 41 42 43 41 H 0.000000 42 H 6.577315 0.000000 43 H 7.126928 1.780558 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): 0.3272137 0.0637434 0.0618388 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 2865.8950348658 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000051 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 608. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1794 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3329 325. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 5 cycles NFock= 5 Conv=0.13D-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 -0.000000004 -0.000001151 2 9 -0.000000299 0.000001438 0.000000307 3 9 -0.000000208 0.000001351 0.000000882 4 8 -0.000000144 0.000000726 -0.000000791 5 1 -0.000000228 0.000001376 -0.000001088 6 7 -0.000000335 0.000002547 -0.000000279 7 7 -0.000000425 0.000001904 -0.000000575 8 7 -0.000000311 0.000001382 -0.000000629 9 7 0.000000121 -0.000000648 0.000000185 10 7 0.000000412 -0.000003880 0.000000964 11 6 -0.000000149 0.000003049 -0.000000836 12 6 -0.000000140 0.000002307 0.000000016 13 6 -0.000000071 0.000001061 -0.000000179 14 6 -0.000000045 0.000000988 -0.000000369 15 6 -0.000000453 0.000001027 0.000000134 16 6 0.000000140 0.000000940 0.000000020 17 6 0.000000082 0.000001579 0.000000495 18 6 -0.000000351 0.000001223 0.000001110 19 6 -0.000000070 0.000001186 0.000001341 20 6 0.000000190 0.000001131 0.000000646 21 6 -0.000000034 0.000000178 0.000000011 22 6 0.000000063 -0.000000434 -0.000000501 23 6 0.000000065 -0.000000998 -0.000000615 24 6 0.000000071 -0.000001054 -0.000000512 25 6 0.000000202 -0.000001742 -0.000000030 26 6 0.000000194 -0.000002225 -0.000000316 27 6 0.000000271 -0.000003025 -0.000000278 28 6 0.000000333 -0.000002747 0.000000445 29 6 0.000000382 -0.000002359 0.000000676 30 6 0.000000279 -0.000001763 0.000000549 31 6 0.000000456 -0.000003425 0.000000876 32 1 -0.000000429 0.000003008 -0.000000914 33 1 -0.000000176 0.000001957 0.000000324 34 1 -0.000000160 0.000001149 -0.000000440 35 1 -0.000000041 0.000001149 0.000001444 36 1 -0.000000036 0.000000067 0.000000211 37 1 0.000000049 -0.000001090 -0.000001293 38 1 0.000000186 -0.000002017 -0.000000880 39 1 0.000000295 -0.000003068 -0.000000370 40 1 0.000000309 -0.000002497 0.000001274 41 1 0.000000157 -0.000001523 0.000000849 42 1 -0.000000053 0.000000883 0.000000029 43 1 -0.000000196 0.000000892 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003880 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 0.000000266 RMS 0.000000086 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 29 44 DE= 3.18D-11 DEPred=-3.04D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00037 0.00190 0.00245 0.00686 0.00898 Eigenvalues --- 0.01149 0.01439 0.01516 0.01645 0.01792 Eigenvalues --- 0.01802 0.01879 0.01904 0.02042 0.02077 Eigenvalues --- 0.02098 0.02144 0.02151 0.02179 0.02186 Eigenvalues --- 0.02201 0.02206 0.02215 0.02232 0.02344 Eigenvalues --- 0.02438 0.02506 0.02535 0.02570 0.02623 Eigenvalues --- 0.02998 0.03541 0.04473 0.05038 0.05728 Eigenvalues --- 0.05850 0.05940 0.06690 0.06776 0.06942 Eigenvalues --- 0.08099 0.08395 0.09151 0.10209 0.12479 Eigenvalues --- 0.13128 0.14514 0.15256 0.15811 0.15946 Eigenvalues --- 0.15982 0.15994 0.16002 0.16006 0.16092 Eigenvalues --- 0.16318 0.16985 0.18670 0.19710 0.21064 Eigenvalues --- 0.22001 0.22329 0.22701 0.22875 0.23841 Eigenvalues --- 0.23988 0.24323 0.24436 0.24654 0.24977 Eigenvalues --- 0.25149 0.25701 0.26053 0.27988 0.28543 Eigenvalues --- 0.29843 0.30058 0.30628 0.32386 0.32853 Eigenvalues --- 0.33203 0.33629 0.34322 0.34902 0.34982 Eigenvalues --- 0.35047 0.35242 0.35285 0.35369 0.35426 Eigenvalues --- 0.35441 0.35462 0.35566 0.35700 0.35945 Eigenvalues --- 0.36072 0.36650 0.39319 0.40495 0.42316 Eigenvalues --- 0.42498 0.43837 0.45736 0.45851 0.46223 Eigenvalues --- 0.46578 0.47681 0.47885 0.48950 0.50153 Eigenvalues --- 0.50930 0.51765 0.51849 0.52628 0.54130 Eigenvalues --- 0.55020 0.56522 0.56879 0.58546 0.61163 Eigenvalues --- 0.64494 0.68255 1.29749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.29357390D-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: 0.39003 0.60997 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 0.00000 2.49797 R9 2.55195 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 0.00000 2.74913 R13 2.45736 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-0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00061 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 0.000031 0.000004 NO Predicted change in Energy=-3.363739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618091 5.312606 7.284417 2 9 0 -1.114002 7.942124 3.832588 3 9 0 3.890586 9.618388 3.870318 4 8 0 3.106216 5.627737 4.901543 5 1 0 3.255450 5.388007 3.965269 6 7 0 5.272926 7.439818 0.955633 7 7 0 4.363284 6.039311 2.465114 8 7 0 4.956410 7.080644 3.087601 9 7 0 2.048735 7.544114 8.478208 10 7 0 -0.372882 9.400874 15.457687 11 6 0 4.576245 6.301004 1.188016 12 6 0 5.490152 7.904711 2.173840 13 6 0 4.935422 7.172750 4.539308 14 6 0 3.532488 6.929909 5.061230 15 6 0 2.417072 8.010132 4.922013 16 6 0 1.059364 7.519470 4.584749 17 6 0 0.115825 8.375079 4.148228 18 6 0 0.349392 9.805988 4.257533 19 6 0 1.638395 10.186032 4.202697 20 6 0 2.662336 9.349270 4.360344 21 6 0 3.065448 7.582016 6.293754 22 6 0 2.282545 6.923131 7.359861 23 6 0 0.985084 5.532068 8.862330 24 6 0 1.313401 6.768406 9.347568 25 6 0 0.950690 7.317985 10.667575 26 6 0 0.329362 6.523593 11.640423 27 6 0 -0.014648 7.054602 12.873226 28 6 0 0.265988 8.398107 13.149951 29 6 0 0.891212 9.200903 12.189877 30 6 0 1.229512 8.659363 10.958756 31 6 0 -0.087901 8.953626 14.428318 32 1 0 4.216126 5.648170 0.406214 33 1 0 6.011110 8.812975 2.439982 34 1 0 0.827460 6.468513 4.705259 35 1 0 -0.477400 10.443501 4.565378 36 1 0 3.693244 8.374107 6.689690 37 1 0 0.411196 4.748253 9.334499 38 1 0 0.117358 5.478760 11.441323 39 1 0 -0.494716 6.436547 13.623396 40 1 0 1.106770 10.240135 12.411427 41 1 0 1.713420 9.271415 10.207065 42 1 0 5.320176 8.149276 4.822499 43 1 0 5.578058 6.392579 4.956293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127751 0.000000 3 F 5.946433 5.277991 0.000000 4 O 2.826997 4.930446 4.195706 0.000000 5 H 3.701807 5.062928 4.278848 0.977932 0.000000 6 N 7.611593 7.022965 3.892611 4.852677 4.163897 7 N 5.593735 5.957462 3.873995 2.772327 1.975337 8 N 5.646556 6.176330 2.861602 2.970613 2.555110 9 N 2.567143 5.634103 5.378445 4.193245 5.145055 10 N 9.353089 11.739683 12.348749 11.737669 12.702110 11 C 6.847899 6.485827 4.320869 4.050254 3.207990 12 C 6.915913 6.809383 2.893672 4.278799 3.812729 13 C 4.690463 6.138968 2.742331 2.421626 2.517367 14 C 3.350097 4.911621 2.962165 1.379442 1.911895 15 C 3.673686 3.695939 2.421526 2.480150 2.914409 16 C 3.531378 2.338355 3.596065 2.805105 3.122448 17 C 4.633705 1.341475 3.983951 4.130110 4.337432 18 C 5.564361 2.407507 3.567238 5.047040 5.296146 19 C 5.766081 3.570406 2.346286 4.839518 5.068756 20 C 5.092672 4.064396 1.349499 3.786784 4.024857 21 C 2.868184 4.863623 3.271193 2.399817 3.204938 22 C 1.743842 5.001654 4.693305 2.898242 3.850508 23 C 1.714255 5.959266 7.075319 4.494017 5.399679 24 C 2.543381 6.138804 6.690631 4.927723 5.886103 25 C 3.989076 7.167255 7.754839 6.383601 7.345587 26 C 4.701287 8.065843 9.090357 7.343431 8.292137 27 C 6.077431 9.150378 10.142790 8.678909 9.634458 28 C 6.764096 9.430035 10.036851 9.153037 10.117114 29 C 6.301646 8.686178 8.853564 8.413892 9.368670 30 C 4.985233 7.535832 7.631972 7.028699 7.982172 31 C 8.197729 10.693247 11.302284 10.584110 11.548465 32 H 7.360167 6.738882 5.279074 4.630367 3.695599 33 H 7.417530 7.311973 2.681636 4.964215 4.653017 34 H 2.934839 2.588892 4.472312 2.436835 2.758663 35 H 6.173358 2.683120 4.499247 6.012229 6.312871 36 H 3.746031 5.608855 3.088047 3.329357 4.065824 37 H 2.444980 6.542024 8.104421 5.261913 6.109640 38 H 4.422632 8.091802 9.417742 7.191953 8.108467 39 H 6.775681 9.925231 11.156948 9.470565 10.413578 40 H 7.129392 9.154735 9.004818 9.037166 9.974847 41 H 4.921699 7.098964 6.709306 6.585198 7.511240 42 H 5.273820 6.513178 2.260236 3.356490 3.552822 43 H 4.718882 6.960423 3.799046 2.588047 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616561 6.142314 0.000000 10 N 15.685359 14.231597 13.667621 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815404 15.418385 12 C 1.321871 2.198724 1.341240 7.191553 14.597064 13 C 3.609427 2.431935 1.454778 4.897531 12.343162 14 C 4.488324 2.867613 2.438336 3.775515 11.377343 15 C 4.920704 3.702463 3.267606 3.605464 10.987195 16 C 5.561558 4.195189 4.197735 4.017274 11.127076 17 C 6.137024 5.131237 5.121694 4.814081 11.366397 18 C 6.382985 5.788952 5.479129 5.081137 11.230729 19 C 5.594187 5.257330 4.679326 5.042629 11.460214 20 C 4.696088 4.176237 3.468330 4.537830 11.505053 21 C 5.778297 4.326986 3.755866 2.409768 9.955302 22 C 7.086852 5.391583 5.042476 1.300380 8.874982 23 C 9.194616 7.252166 7.177535 2.308080 7.765982 24 C 9.303398 7.563170 7.249565 1.377761 6.863454 25 C 10.631010 8.975588 8.576603 2.459708 5.388455 26 C 11.808600 10.034608 9.740156 3.741298 4.831501 27 C 13.043613 11.336926 10.975908 4.879893 3.508956 28 C 13.217002 11.684071 11.179743 5.072738 2.596025 29 C 12.186430 10.799165 10.191799 4.226262 3.509488 30 C 10.858129 9.424816 8.850831 2.840427 4.833000 31 C 14.578866 13.092920 12.552490 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570256 16.176793 33 H 2.152620 3.226326 2.129031 7.332844 14.510742 34 H 5.896210 4.207674 4.476578 4.108963 11.209562 35 H 7.424192 6.873153 6.558881 5.486169 10.942595 36 H 6.020606 4.873117 4.030344 2.567508 9.719332 37 H 10.054170 8.029588 8.069867 3.351359 7.730142 38 H 11.848009 9.945573 9.786068 4.095846 5.635114 39 H 13.955087 12.176420 11.879924 5.845408 3.488080 40 H 12.507352 11.277454 10.570518 4.860663 3.489044 41 H 10.080368 8.798072 8.124236 2.466769 5.651412 42 H 3.931694 3.305277 2.069824 4.942951 12.127846 43 H 4.146698 2.794002 2.086119 5.117230 12.439566 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060386 3.622113 1.516442 0.000000 15 C 4.639599 4.124001 2.681372 1.558979 0.000000 16 C 5.038939 5.058929 3.891800 2.586689 1.482521 17 C 5.741079 5.744810 4.982675 3.820429 2.455131 18 C 6.290719 5.863791 5.295755 4.364615 2.818145 19 C 5.728238 4.914948 4.479237 3.863548 2.420392 20 C 4.797775 3.855398 3.152172 2.664904 1.472724 21 C 5.476501 4.791348 2.596610 1.470540 1.576498 22 C 6.613605 6.176330 3.880152 2.616507 2.672596 23 C 8.507808 8.406008 6.081573 4.784516 4.870061 24 C 8.800166 8.378473 6.033398 4.829403 4.727104 25 C 10.200046 9.648548 7.311281 6.184448 5.969994 26 C 11.284431 10.870024 8.488994 7.328772 7.190644 27 C 12.577295 12.062436 9.693881 8.580502 8.369474 28 C 12.886585 12.165950 9.871590 8.846075 8.513322 29 C 11.959508 11.097358 8.888208 7.934190 7.521172 30 C 10.593859 9.792717 7.559967 6.563195 6.186604 31 C 14.286227 13.505078 11.233780 10.244267 9.875977 32 H 1.080321 3.136817 4.463653 4.876411 5.404433 33 H 3.152183 1.080358 2.873085 4.069452 4.440962 34 H 5.143195 5.496494 4.171192 2.767089 2.224958 35 H 7.355692 6.912061 6.324330 5.354475 3.798217 36 H 5.945238 4.882838 2.758696 2.182528 2.210378 37 H 9.280294 9.329204 7.024291 5.723890 5.842382 38 H 11.211069 10.983550 8.586102 7.380687 7.361924 39 H 13.430253 13.002556 10.608913 9.474833 9.309605 40 H 12.390278 11.378771 9.275651 8.418261 7.923455 41 H 9.917779 8.981329 6.849026 5.938962 5.478844 42 H 4.144757 2.665351 1.087123 2.177080 2.908140 43 H 3.900248 3.168015 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636093 3.732627 4.058228 3.631790 2.650238 22 C 3.090799 4.137320 4.655361 4.585753 3.876531 23 C 4.717307 5.573247 6.314639 6.618034 6.136130 24 C 4.828362 5.572138 6.005388 6.185102 5.775196 25 C 6.087132 6.657051 6.902199 7.105862 6.843757 26 C 7.162905 7.720530 8.079702 8.393258 8.150262 27 C 8.370691 8.825320 9.051675 9.365707 9.214169 28 C 8.646626 9.003006 9.003566 9.226784 9.159934 29 C 7.790601 8.121043 7.973819 8.082314 8.028728 30 C 6.477367 6.906838 6.855345 6.938461 6.787341 31 C 10.013436 10.298373 10.215803 10.443287 10.444350 32 H 5.561210 6.184752 6.860885 6.453695 5.634496 33 H 5.549141 6.153392 6.028650 4.910507 3.897395 34 H 1.082964 2.109905 3.401139 3.837985 3.432855 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375731 3.700082 2.727557 37 H 5.537137 6.335496 7.166596 7.576994 7.139972 38 H 7.215572 7.847158 8.389612 8.767535 8.461561 39 H 9.234989 9.690690 9.989246 10.361388 10.210536 40 H 8.286204 8.528826 8.200494 8.226105 8.248234 41 H 5.925161 6.329710 6.127257 6.074091 5.923736 42 H 4.313664 5.252704 5.269970 4.253004 2.952573 43 H 4.671887 5.866794 6.283199 5.520792 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098630 4.722051 3.021737 2.507080 1.401264 27 C 7.283859 5.974243 4.405095 3.778344 2.422013 28 C 7.450531 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127727 4.132242 3.772893 2.485695 1.400650 31 C 8.831538 7.726902 6.621071 5.705511 4.230507 32 H 6.302932 7.329220 9.053122 9.467236 10.897104 33 H 5.004372 6.455921 8.790440 8.600202 9.774258 34 H 2.961722 3.061187 4.264155 4.677298 6.023786 35 H 4.871053 5.274414 6.687663 6.291473 7.003220 36 H 1.085495 2.131790 4.486834 3.912320 4.945762 37 H 4.931673 3.482993 1.080118 2.212501 2.944769 38 H 6.293837 4.840720 2.721579 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951830 6.156565 5.897186 4.634958 3.406515 41 H 4.471694 3.734288 4.039988 2.676527 2.147024 42 H 2.751395 4.143530 6.477889 6.199782 7.344955 43 H 3.084927 4.113275 6.090403 6.132850 7.408620 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919763 13.240237 13.622356 12.748791 11.372919 33 H 11.053128 12.175969 12.160674 11.019269 9.770199 34 H 6.953246 8.232152 8.680519 7.968031 6.638350 35 H 8.128518 8.984381 8.856137 7.845389 6.853611 36 H 6.264971 7.329780 7.313114 6.227924 4.937234 37 H 2.911325 4.245371 5.282063 5.311279 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604369 9.719716 9.744393 8.660249 7.392387 43 H 8.499622 9.715681 9.968764 9.065205 7.750982 31 32 33 34 35 31 C 0.000000 32 H 15.035628 0.000000 33 H 13.451317 4.168234 0.000000 34 H 10.077279 5.535143 6.123578 0.000000 35 H 9.982436 7.894494 7.019736 4.186019 0.000000 36 H 8.632455 6.869221 4.860568 3.972653 5.117555 37 H 6.624293 9.746877 9.768079 4.956050 7.481308 38 H 4.586826 11.772944 11.263988 6.845320 8.501824 39 H 2.673777 14.053735 13.154540 9.015672 9.904729 40 H 2.673985 13.224197 11.203529 8.584182 8.006962 41 H 4.600514 10.744678 8.888637 6.237872 6.164585 42 H 11.052875 5.194038 2.567931 4.798251 6.240311 43 H 11.330548 4.807518 3.518192 4.757833 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614228 2.249152 0.000000 39 H 8.328831 4.697408 2.460373 0.000000 40 H 6.550587 6.333410 4.958905 4.301268 0.000000 41 H 4.134827 4.787081 4.295933 4.958191 2.483075 42 H 2.486737 7.484864 8.832316 10.686543 8.928400 43 H 3.237845 6.969143 8.527011 10.582966 9.506584 41 42 43 41 H 0.000000 42 H 6.577342 0.000000 43 H 7.126971 1.780559 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): 0.3272153 0.0637435 0.0618388 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 2865.8963066125 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000015 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3053. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2167 435. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3053. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1223 348. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 Conv=0.75D-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 0.000000006 -0.000000149 -0.000001080 2 9 -0.000000331 0.000001456 0.000000283 3 9 -0.000000265 0.000001392 0.000000904 4 8 -0.000000085 0.000000970 -0.000000978 5 1 -0.000000207 0.000001315 -0.000001090 6 7 -0.000000352 0.000002625 -0.000000221 7 7 -0.000000339 0.000001908 -0.000000948 8 7 -0.000000216 0.000001716 -0.000000236 9 7 0.000000011 -0.000000774 0.000000035 10 7 0.000000474 -0.000003905 0.000001005 11 6 -0.000000288 0.000002694 -0.000000748 12 6 -0.000000143 0.000002194 -0.000000174 13 6 -0.000000228 0.000001074 -0.000000128 14 6 -0.000000140 0.000000981 -0.000000327 15 6 -0.000000266 0.000000858 0.000000095 16 6 0.000000024 0.000001157 0.000000082 17 6 0.000000117 0.000001193 0.000000568 18 6 -0.000000316 0.000001228 0.000001105 19 6 -0.000000039 0.000001571 0.000001164 20 6 0.000000235 0.000000828 0.000000853 21 6 -0.000000007 0.000000248 -0.000000137 22 6 0.000000077 -0.000000219 -0.000000402 23 6 0.000000068 -0.000000828 -0.000000855 24 6 0.000000103 -0.000001025 -0.000000189 25 6 0.000000192 -0.000001731 -0.000000072 26 6 0.000000294 -0.000002103 -0.000000553 27 6 0.000000260 -0.000002797 -0.000000151 28 6 0.000000340 -0.000002812 0.000000481 29 6 0.000000354 -0.000002388 0.000000778 30 6 0.000000213 -0.000002011 0.000000509 31 6 0.000000404 -0.000003438 0.000000772 32 1 -0.000000359 0.000002989 -0.000000971 33 1 -0.000000219 0.000002002 0.000000395 34 1 -0.000000144 0.000001166 -0.000000466 35 1 -0.000000065 0.000001166 0.000001461 36 1 -0.000000034 0.000000036 0.000000280 37 1 0.000000048 -0.000001113 -0.000001223 38 1 0.000000160 -0.000002049 -0.000000865 39 1 0.000000285 -0.000003066 -0.000000378 40 1 0.000000353 -0.000002530 0.000001304 41 1 0.000000217 -0.000001517 0.000000828 42 1 -0.000000105 0.000000866 0.000000062 43 1 -0.000000089 0.000000823 -0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003905 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000051 Search for a local minimum. Step number 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 29 45 DE= -1.73D-11 DEPred=-3.36D-11 R= 5.14D-01 Trust test= 5.14D-01 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00042 0.00189 0.00197 0.00638 0.00880 Eigenvalues --- 0.01139 0.01438 0.01520 0.01657 0.01791 Eigenvalues --- 0.01800 0.01876 0.01903 0.02044 0.02074 Eigenvalues --- 0.02097 0.02144 0.02150 0.02178 0.02187 Eigenvalues --- 0.02205 0.02213 0.02216 0.02235 0.02339 Eigenvalues --- 0.02438 0.02507 0.02532 0.02570 0.02621 Eigenvalues --- 0.03001 0.03551 0.04491 0.05098 0.05748 Eigenvalues --- 0.05825 0.05973 0.06701 0.06778 0.06961 Eigenvalues --- 0.08186 0.08434 0.09167 0.10238 0.12541 Eigenvalues --- 0.13099 0.14696 0.15263 0.15814 0.15944 Eigenvalues --- 0.15980 0.15994 0.16002 0.16007 0.16093 Eigenvalues --- 0.16314 0.17002 0.18705 0.19950 0.21019 Eigenvalues --- 0.22002 0.22291 0.22723 0.22889 0.23834 Eigenvalues --- 0.23987 0.24339 0.24438 0.24657 0.24975 Eigenvalues --- 0.25135 0.25705 0.26073 0.27927 0.28569 Eigenvalues --- 0.29859 0.30393 0.30623 0.32326 0.32945 Eigenvalues --- 0.33279 0.33736 0.34339 0.34847 0.34984 Eigenvalues --- 0.35046 0.35256 0.35287 0.35375 0.35428 Eigenvalues --- 0.35441 0.35471 0.35573 0.35704 0.35947 Eigenvalues --- 0.36080 0.36567 0.39245 0.40495 0.42355 Eigenvalues --- 0.42496 0.44119 0.45770 0.45956 0.46251 Eigenvalues --- 0.46604 0.47766 0.47921 0.49001 0.50238 Eigenvalues --- 0.51037 0.51816 0.51887 0.52744 0.54160 Eigenvalues --- 0.55126 0.56586 0.56998 0.58553 0.61161 Eigenvalues --- 0.64499 0.68677 1.29751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.98391881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.42733 0.57267 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 -0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 0.00000 2.60359 R15 2.18821 0.00000 -0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 0.00000 0.00000 2.05436 R20 2.06623 0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 -0.00000 -0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 -0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 -0.00000 0.00000 0.00000 2.51659 R32 2.79248 -0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 -0.00000 -0.00000 0.00000 0.00000 2.58539 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 -0.00000 -0.00000 0.00000 0.00000 2.78759 R37 2.64801 -0.00000 -0.00000 0.00000 0.00000 2.64801 R38 2.64685 -0.00000 -0.00000 0.00000 0.00000 2.64685 R39 2.61856 0.00000 0.00000 -0.00000 -0.00000 2.61856 R40 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 0.00000 -0.00000 0.00000 0.00000 2.64585 R42 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R43 2.64368 0.00000 -0.00000 0.00000 0.00000 2.64368 R44 2.71757 0.00000 -0.00000 0.00000 0.00000 2.71757 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 -0.00000 0.00000 0.00000 2.04890 R47 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 -0.00000 -0.00000 0.00000 -0.00000 1.55344 A2 1.87034 0.00000 0.00000 -0.00000 -0.00000 1.87034 A3 1.79467 0.00000 0.00000 -0.00000 -0.00000 1.79467 A4 1.79475 -0.00000 0.00000 -0.00000 -0.00000 1.79475 A5 1.91189 -0.00000 -0.00000 0.00000 0.00000 1.91189 A6 2.09724 0.00000 -0.00000 0.00000 0.00000 2.09725 A7 2.27403 -0.00000 0.00000 -0.00000 -0.00000 2.27402 A8 1.94955 0.00000 0.00000 -0.00000 0.00000 1.94955 A9 1.99894 0.00000 -0.00000 0.00000 0.00000 1.99894 A10 2.15931 -0.00000 -0.00000 0.00000 0.00000 2.15931 A11 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A12 1.92450 -0.00000 0.00000 -0.00000 0.00000 1.92450 A13 2.21673 0.00000 0.00000 -0.00000 -0.00000 2.21673 A14 2.14194 -0.00000 -0.00000 0.00000 0.00000 2.14194 A15 1.92480 0.00000 0.00000 -0.00000 -0.00000 1.92480 A16 1.88779 -0.00000 0.00000 -0.00000 -0.00000 1.88779 A17 1.90382 -0.00000 -0.00000 0.00000 0.00000 1.90383 A18 1.96234 0.00000 -0.00000 0.00000 0.00000 1.96234 A19 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A20 1.91090 0.00000 -0.00000 0.00000 0.00000 1.91090 A21 1.97927 -0.00000 0.00000 -0.00000 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0.00001 0.00001 -0.86790 D37 2.91231 0.00000 -0.00000 0.00001 0.00001 2.91232 D38 1.60855 0.00000 -0.00000 0.00001 0.00001 1.60855 D39 -0.04122 0.00000 0.00000 -0.00000 0.00000 -0.04122 D40 -2.56092 0.00000 0.00000 0.00000 0.00000 -2.56092 D41 2.45235 0.00000 0.00000 -0.00000 -0.00000 2.45235 D42 -0.06735 0.00000 0.00000 -0.00000 0.00000 -0.06735 D43 0.07414 -0.00000 0.00000 -0.00001 -0.00000 0.07413 D44 2.66745 -0.00000 -0.00000 0.00000 -0.00000 2.66745 D45 -2.39448 -0.00000 0.00000 -0.00001 -0.00001 -2.39449 D46 0.19883 -0.00000 -0.00000 -0.00000 -0.00000 0.19883 D47 -2.87590 0.00000 -0.00000 0.00000 0.00000 -2.87590 D48 0.28043 0.00000 -0.00000 0.00001 0.00000 0.28044 D49 -0.28707 -0.00000 -0.00000 0.00000 0.00000 -0.28707 D50 2.86927 -0.00000 -0.00000 0.00000 0.00000 2.86927 D51 2.29126 0.00000 -0.00000 0.00001 0.00000 2.29126 D52 -0.83559 0.00000 -0.00000 0.00001 0.00001 -0.83559 D53 0.07329 0.00000 0.00000 -0.00001 -0.00000 0.07328 D54 3.07234 -0.00000 0.00000 -0.00000 -0.00000 3.07233 D55 -2.47345 -0.00000 0.00000 -0.00000 -0.00000 -2.47345 D56 0.52560 -0.00000 0.00000 -0.00000 -0.00000 0.52560 D57 1.24221 -0.00000 0.00000 -0.00001 -0.00000 1.24221 D58 -2.04192 -0.00000 0.00000 -0.00000 -0.00000 -2.04192 D59 -0.20288 -0.00000 0.00000 -0.00000 -0.00000 -0.20288 D60 -2.55640 -0.00000 0.00000 -0.00000 -0.00000 -2.55640 D61 2.32291 -0.00000 -0.00000 0.00000 0.00000 2.32291 D62 -0.03062 0.00000 -0.00000 0.00000 0.00000 -0.03061 D63 3.13487 -0.00000 -0.00000 0.00000 0.00000 3.13487 D64 -0.20872 -0.00000 0.00000 -0.00000 -0.00000 -0.20872 D65 -0.02157 -0.00000 0.00000 -0.00000 -0.00000 -0.02157 D66 2.91803 -0.00000 0.00000 -0.00000 -0.00000 2.91802 D67 -2.83055 -0.00000 0.00000 -0.00000 -0.00000 -2.83055 D68 0.51542 0.00000 0.00000 -0.00000 -0.00000 0.51542 D69 0.50887 -0.00000 0.00000 -0.00000 -0.00000 0.50887 D70 -2.42834 -0.00000 0.00000 -0.00000 -0.00000 -2.42834 D71 -0.27323 0.00000 -0.00000 0.00000 0.00000 -0.27323 D72 2.64857 0.00000 -0.00000 0.00000 0.00000 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0.01647 D91 0.00695 0.00000 -0.00000 -0.00000 -0.00000 0.00695 D92 -3.12607 -0.00000 -0.00000 -0.00000 -0.00001 -3.12607 D93 3.13518 0.00000 0.00000 -0.00000 -0.00000 3.13518 D94 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D95 -0.00548 0.00000 0.00000 0.00000 0.00000 -0.00548 D96 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13749 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 0.00000 0.00000 0.00000 0.00000 3.12956 D100 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14058 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 0.00000 0.00000 -3.13959 D112 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 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 0.000036 0.000004 NO Predicted change in Energy=-2.818870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618152 5.312579 7.284439 2 9 0 -1.113999 7.942114 3.832638 3 9 0 3.890589 9.618383 3.870325 4 8 0 3.106232 5.627728 4.901543 5 1 0 3.255444 5.388007 3.965263 6 7 0 5.272894 7.439841 0.955615 7 7 0 4.363241 6.039338 2.465092 8 7 0 4.956398 7.080651 3.087583 9 7 0 2.048756 7.544105 8.478212 10 7 0 -0.372953 9.400908 15.457648 11 6 0 4.576191 6.301042 1.187994 12 6 0 5.490147 7.904715 2.173825 13 6 0 4.935432 7.172743 4.539292 14 6 0 3.532504 6.929900 5.061230 15 6 0 2.417086 8.010123 4.922029 16 6 0 1.059375 7.519461 4.584778 17 6 0 0.115832 8.375069 4.148266 18 6 0 0.349397 9.805979 4.257568 19 6 0 1.638401 10.186024 4.202723 20 6 0 2.662343 9.349262 4.360359 21 6 0 3.065477 7.582003 6.293761 22 6 0 2.282581 6.923116 7.359872 23 6 0 0.985135 5.532046 8.862348 24 6 0 1.313428 6.768395 9.347575 25 6 0 0.950698 7.317983 10.667572 26 6 0 0.329334 6.523604 11.640409 27 6 0 -0.014695 7.054621 12.873203 28 6 0 0.265957 8.398123 13.149931 29 6 0 0.891215 9.200906 12.189868 30 6 0 1.229534 8.659357 10.958756 31 6 0 -0.087954 8.953652 14.428288 32 1 0 4.216045 5.648225 0.406190 33 1 0 6.011130 8.812965 2.439970 34 1 0 0.827472 6.468505 4.705292 35 1 0 -0.477393 10.443491 4.565421 36 1 0 3.693276 8.374093 6.689693 37 1 0 0.411258 4.748226 9.334521 38 1 0 0.117314 5.478774 11.441305 39 1 0 -0.494791 6.436577 13.623363 40 1 0 1.106784 10.240136 12.411420 41 1 0 1.713468 9.271399 10.207074 42 1 0 5.320191 8.149266 4.822485 43 1 0 5.578072 6.392568 4.956262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127770 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826993 4.930445 4.195707 0.000000 5 H 3.701802 5.062912 4.278844 0.977932 0.000000 6 N 7.611597 7.022959 3.892601 4.852683 4.163906 7 N 5.593728 5.957424 3.873970 2.772326 1.975338 8 N 5.646554 6.176322 2.861594 2.970615 2.555115 9 N 2.567143 5.634074 5.378439 4.193246 5.145052 10 N 9.353089 11.739594 12.348731 11.737673 12.702108 11 C 6.847897 6.485794 4.320845 4.050257 3.207995 12 C 6.915916 6.809392 2.893675 4.278805 3.812739 13 C 4.690457 6.138966 2.742329 2.421625 2.517370 14 C 3.350094 4.911620 2.962165 1.379442 1.911894 15 C 3.673693 3.695938 2.421526 2.480151 2.914402 16 C 3.531391 2.338355 3.596066 2.805105 3.122436 17 C 4.633723 1.341475 3.983952 4.130109 4.337418 18 C 5.564380 2.407507 3.567238 5.047041 5.296133 19 C 5.766095 3.570406 2.346286 4.839519 5.068746 20 C 5.092680 4.064396 1.349499 3.786784 4.024849 21 C 2.868184 4.863623 3.271192 2.399817 3.204935 22 C 1.743841 5.001648 4.693303 2.898242 3.850505 23 C 1.714255 5.959259 7.075317 4.494016 5.399674 24 C 2.543381 6.138774 6.690625 4.927724 5.886100 25 C 3.989076 7.167206 7.754829 6.383602 7.345584 26 C 4.701287 8.065771 9.090346 7.343436 8.292138 27 C 6.077432 9.150296 10.142777 8.678914 9.634458 28 C 6.764096 9.429961 10.036836 9.153040 10.117111 29 C 6.301647 8.686123 8.853549 8.413892 9.368666 30 C 4.985233 7.535791 7.631960 7.028698 7.982167 31 C 8.197730 10.693164 11.302267 10.584113 11.548463 32 H 7.360164 6.738831 5.279044 4.630368 3.695602 33 H 7.417536 7.312002 2.681662 4.964223 4.653028 34 H 2.934848 2.588891 4.472314 2.436835 2.758653 35 H 6.173380 2.683119 4.499247 6.012230 6.312858 36 H 3.746028 5.608856 3.088046 3.329357 4.065823 37 H 2.444979 6.542021 8.104419 5.261910 6.109635 38 H 4.422632 8.091723 9.417734 7.191961 8.108471 39 H 6.775681 9.925137 11.156935 9.470572 10.413580 40 H 7.129393 9.154686 9.004802 9.037164 9.974841 41 H 4.921700 7.098943 6.709295 6.585194 7.511233 42 H 5.273814 6.513180 2.260238 3.356490 3.552825 43 H 4.718872 6.960419 3.799045 2.588043 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185072 6.616553 6.142317 0.000000 10 N 15.685354 14.231591 13.667629 7.617409 0.000000 11 C 1.355087 1.320915 2.088249 7.815396 15.418373 12 C 1.321871 2.198724 1.341240 7.191558 14.597072 13 C 3.609427 2.431936 1.454778 4.897540 12.343183 14 C 4.488326 2.867604 2.438336 3.775516 11.377345 15 C 4.920701 3.702438 3.267601 3.605452 10.987169 16 C 5.561556 4.195159 4.197730 4.017252 11.127026 17 C 6.137016 5.131199 5.121685 4.814056 11.366326 18 C 6.382972 5.788911 5.479118 5.081115 11.230657 19 C 5.594173 5.257292 4.679315 5.042612 11.460161 20 C 4.696078 4.176205 3.468320 4.537818 11.505021 21 C 5.778296 4.326975 3.755864 2.409768 9.955302 22 C 7.086853 5.391574 5.042476 1.300380 8.874982 23 C 9.194618 7.252160 7.177536 2.308080 7.765983 24 C 9.303398 7.563164 7.249568 1.377761 6.863454 25 C 10.631009 8.975582 8.576608 2.459708 5.388456 26 C 11.808603 10.034607 9.740167 3.741300 4.831502 27 C 13.043615 11.336925 10.975919 4.879894 3.508956 28 C 13.216999 11.684065 11.179750 5.072738 2.596025 29 C 12.186423 10.799154 10.191800 4.226261 3.509488 30 C 10.858122 9.424805 8.850831 2.840424 4.833000 31 C 14.578862 13.092914 12.552498 6.477326 1.157949 32 H 2.151439 2.100884 3.128871 8.570242 16.176771 33 H 2.152619 3.226326 2.129031 7.332856 14.510759 34 H 5.896216 4.207653 4.476577 4.108939 11.209512 35 H 7.424178 6.873113 6.558871 5.486147 10.942509 36 H 6.020604 4.873108 4.030343 2.567514 9.719342 37 H 10.054172 8.029582 8.069866 3.351359 7.730144 38 H 11.848017 9.945578 9.786083 4.095849 5.635114 39 H 13.955091 12.176423 11.879939 5.845411 3.488081 40 H 12.507342 11.277440 10.570516 4.860660 3.489044 41 H 10.080358 8.798056 8.124230 2.466764 5.651412 42 H 3.931692 3.305276 2.069823 4.942960 12.127869 43 H 4.146697 2.794014 2.086120 5.117249 12.439611 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537504 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639581 4.124008 2.681372 1.558980 0.000000 16 C 5.038916 5.058938 3.891798 2.586688 1.482521 17 C 5.741046 5.744817 4.982673 3.820428 2.455131 18 C 6.290680 5.863796 5.295754 4.364616 2.818145 19 C 5.728201 4.914952 4.479236 3.863548 2.420392 20 C 4.797746 3.855402 3.152171 2.664904 1.472724 21 C 5.476493 4.791351 2.596611 1.470539 1.576498 22 C 6.613599 6.176334 3.880155 2.616507 2.672593 23 C 8.507805 8.406012 6.081574 4.784515 4.870058 24 C 8.800159 8.378478 6.033406 4.829403 4.727093 25 C 10.200038 9.648555 7.311294 6.184449 5.969977 26 C 11.284427 10.870036 8.489015 7.328777 7.190624 27 C 12.577289 12.062447 9.693904 8.580507 8.369451 28 C 12.886574 12.165957 9.871608 8.846078 8.513300 29 C 11.959494 11.097361 8.888220 7.934189 7.521152 30 C 10.593845 9.792718 7.559975 6.563194 6.186587 31 C 14.286216 13.505086 11.233801 10.244270 9.875952 32 H 1.080321 3.136817 4.463654 4.876404 5.404407 33 H 3.152182 1.080358 2.873083 4.069462 4.440982 34 H 5.143183 5.496506 4.171192 2.767089 2.224958 35 H 7.355651 6.912065 6.324330 5.354477 3.798218 36 H 5.945231 4.882840 2.758698 2.182528 2.210378 37 H 9.280291 9.329208 7.024290 5.723888 5.842381 38 H 11.211070 10.983566 8.586127 7.380695 7.361905 39 H 13.430250 13.002570 10.608940 9.474840 9.309580 40 H 12.390260 11.378771 9.275659 8.418258 7.923435 41 H 9.917762 8.981326 6.849026 5.938958 5.478832 42 H 4.144755 2.665350 1.087123 2.177080 2.908142 43 H 3.900255 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366588 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058231 3.631792 2.650238 22 C 3.090793 4.137316 4.655361 4.585753 3.876529 23 C 4.717301 5.573243 6.314638 6.618034 6.136128 24 C 4.828341 5.572114 6.005368 6.185087 5.775186 25 C 6.087101 6.657010 6.902162 7.105834 6.843739 26 C 7.162864 7.720473 8.079648 8.393220 8.150239 27 C 8.370644 8.825256 9.051612 9.365662 9.214142 28 C 8.646583 9.002946 9.003506 9.226739 9.159907 29 C 7.790567 8.120997 7.973773 8.082279 8.028706 30 C 6.477339 6.906803 6.855312 6.938435 6.787323 31 C 10.013389 10.298307 10.215736 10.443238 10.444320 32 H 5.561176 6.184704 6.860831 6.453645 5.634458 33 H 5.549165 6.153420 6.028678 4.910535 3.897420 34 H 1.082964 2.109904 3.401139 3.837985 3.432855 35 H 3.303329 2.191872 1.088475 2.162041 3.331266 36 H 3.478289 4.388275 4.375734 3.700085 2.727558 37 H 5.537134 6.335496 7.166599 7.576997 7.139972 38 H 7.215528 7.847098 8.389555 8.767496 8.461539 39 H 9.234938 9.690617 9.989175 10.361337 10.210507 40 H 8.286172 8.528785 8.200453 8.226072 8.248212 41 H 5.925144 6.329692 6.127241 6.074076 5.923723 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866791 6.283199 5.520792 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098633 4.722053 3.021735 2.507080 1.401264 27 C 7.283862 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267448 2.792432 29 C 6.489402 5.518432 4.953963 3.764838 2.422049 30 C 5.127724 4.132241 3.772894 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302920 7.329210 9.053114 9.467224 10.897089 33 H 5.004383 6.455931 8.790449 8.600214 9.774272 34 H 2.961719 3.061177 4.264144 4.677273 6.023752 35 H 4.871057 5.274415 6.687665 6.291452 7.003178 36 H 1.085495 2.131791 4.486835 3.912324 4.945769 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293842 4.840724 2.721576 2.734505 2.162378 39 H 8.228643 6.868903 5.067112 4.654258 3.406319 40 H 6.951827 6.156563 5.897188 4.634958 3.406515 41 H 4.471689 3.734285 4.039990 2.676527 2.147024 42 H 2.751396 4.143532 6.477889 6.199790 7.344968 43 H 3.084930 4.113281 6.090408 6.132867 7.408647 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919752 13.240223 13.622337 12.748769 11.372898 33 H 11.053147 12.175988 12.160689 11.019280 9.770209 34 H 6.953202 8.232104 8.680475 7.967996 6.638320 35 H 8.128455 8.984307 8.856067 7.845336 6.853574 36 H 6.264982 7.329792 7.313123 6.227929 4.937237 37 H 2.911322 4.245369 5.282065 5.311283 4.313312 38 H 1.084556 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604390 9.719738 9.744412 8.660260 7.392395 43 H 8.499661 9.715724 9.968802 9.065233 7.751003 31 32 33 34 35 31 C 0.000000 32 H 15.035607 0.000000 33 H 13.451334 4.168234 0.000000 34 H 10.077232 5.535121 6.123601 0.000000 35 H 9.982356 7.894437 7.019764 4.186019 0.000000 36 H 8.632464 6.869210 4.860576 3.972650 5.117560 37 H 6.624294 9.746871 9.768086 4.956042 7.481314 38 H 4.586826 11.772938 11.264011 6.845273 8.501757 39 H 2.673777 14.053723 13.154562 9.015619 9.904644 40 H 2.673985 13.224171 11.203537 8.584149 8.006914 41 H 4.600514 10.744655 8.888642 6.237853 6.164570 42 H 11.052896 5.194036 2.567931 4.798252 6.240315 43 H 11.330590 4.807527 3.518179 4.757831 7.295985 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614242 2.249143 0.000000 39 H 8.328844 4.697405 2.460372 0.000000 40 H 6.550589 6.333414 4.958905 4.301268 0.000000 41 H 4.134824 4.787086 4.295933 4.958191 2.483075 42 H 2.486738 7.484863 8.832341 10.686570 8.928408 43 H 3.237851 6.969145 8.527056 10.583016 9.506607 41 42 43 41 H 0.000000 42 H 6.577342 0.000000 43 H 7.126981 1.780559 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): 0.3272172 0.0637437 0.0618389 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 2865.8978255654 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000070 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2738 1301. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1938 30. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000081 -0.000000233 -0.000000950 2 9 -0.000000089 0.000001513 0.000000346 3 9 -0.000000115 0.000001372 0.000000866 4 8 -0.000000166 0.000000963 -0.000001078 5 1 -0.000000204 0.000001323 -0.000001109 6 7 -0.000000346 0.000002721 -0.000000183 7 7 -0.000000188 0.000002185 -0.000001006 8 7 -0.000000131 0.000001930 -0.000000187 9 7 0.000000037 -0.000000801 -0.000000156 10 7 0.000000511 -0.000003957 0.000000935 11 6 -0.000000477 0.000002283 -0.000000768 12 6 -0.000000224 0.000002026 0.000000070 13 6 -0.000000141 0.000001014 -0.000000415 14 6 -0.000000049 0.000000997 -0.000000403 15 6 0.000000028 0.000000641 0.000000127 16 6 -0.000000258 0.000001214 0.000000037 17 6 -0.000000231 0.000001216 0.000000449 18 6 0.000000047 0.000001223 0.000001137 19 6 -0.000000081 0.000001300 0.000001144 20 6 -0.000000146 0.000001294 0.000000876 21 6 -0.000000060 0.000000298 0.000000074 22 6 -0.000000001 -0.000000073 -0.000000248 23 6 0.000000033 -0.000000769 -0.000001041 24 6 0.000000148 -0.000001167 -0.000000211 25 6 0.000000192 -0.000001711 -0.000000074 26 6 0.000000255 -0.000002090 -0.000000440 27 6 0.000000325 -0.000002571 -0.000000084 28 6 0.000000347 -0.000002967 0.000000419 29 6 0.000000254 -0.000002459 0.000000865 30 6 0.000000189 -0.000001934 0.000000548 31 6 0.000000366 -0.000003384 0.000000795 32 1 -0.000000347 0.000002959 -0.000001087 33 1 -0.000000216 0.000002028 0.000000392 34 1 -0.000000126 0.000000993 -0.000000465 35 1 -0.000000067 0.000001165 0.000001494 36 1 0.000000025 0.000000102 0.000000305 37 1 0.000000067 -0.000001108 -0.000001185 38 1 0.000000200 -0.000002105 -0.000000868 39 1 0.000000339 -0.000003062 -0.000000403 40 1 0.000000340 -0.000002545 0.000001292 41 1 0.000000227 -0.000001513 0.000000776 42 1 -0.000000114 0.000000899 0.000000141 43 1 -0.000000074 0.000000787 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003957 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 0.000000225 RMS 0.000000050 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 29 46 DE= 9.09D-13 DEPred=-2.82D-12 R=-3.23D-01 Trust test=-3.23D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00038 0.00168 0.00264 0.00583 0.00900 Eigenvalues --- 0.01102 0.01453 0.01519 0.01670 0.01788 Eigenvalues --- 0.01792 0.01872 0.01905 0.02047 0.02074 Eigenvalues --- 0.02096 0.02144 0.02150 0.02177 0.02186 Eigenvalues --- 0.02195 0.02205 0.02214 0.02233 0.02332 Eigenvalues --- 0.02444 0.02510 0.02534 0.02571 0.02628 Eigenvalues --- 0.02991 0.03549 0.04463 0.05078 0.05724 Eigenvalues --- 0.05869 0.05946 0.06690 0.06786 0.06966 Eigenvalues --- 0.08089 0.08372 0.09162 0.10437 0.12537 Eigenvalues --- 0.13054 0.14690 0.15299 0.15812 0.15942 Eigenvalues --- 0.15980 0.15994 0.16003 0.16007 0.16092 Eigenvalues --- 0.16388 0.17029 0.18728 0.19756 0.21048 Eigenvalues --- 0.21999 0.22302 0.22752 0.22869 0.23821 Eigenvalues --- 0.23983 0.24318 0.24402 0.24666 0.24977 Eigenvalues --- 0.25158 0.25699 0.26030 0.27932 0.28518 Eigenvalues --- 0.29860 0.30007 0.30577 0.32340 0.32889 Eigenvalues --- 0.33208 0.33616 0.34325 0.34849 0.34981 Eigenvalues --- 0.35044 0.35249 0.35286 0.35375 0.35424 Eigenvalues --- 0.35442 0.35466 0.35563 0.35707 0.35945 Eigenvalues --- 0.36080 0.36608 0.39257 0.40526 0.42373 Eigenvalues --- 0.42498 0.43726 0.45749 0.45868 0.46272 Eigenvalues --- 0.46580 0.47819 0.47915 0.48921 0.50115 Eigenvalues --- 0.50938 0.51775 0.51880 0.52687 0.54224 Eigenvalues --- 0.55023 0.56631 0.56902 0.58544 0.61246 Eigenvalues --- 0.64500 0.68317 1.29754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.44946407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.67408 0.32592 0.00000 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 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 -0.00000 0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 -0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 0.00000 0.00000 -0.00000 0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 0.00000 -0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 0.00000 -0.00000 2.51659 R32 2.79248 0.00000 -0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58539 -0.00000 -0.00000 -0.00000 -0.00000 2.58539 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78759 -0.00000 -0.00000 -0.00000 -0.00000 2.78759 R37 2.64801 -0.00000 -0.00000 -0.00000 -0.00000 2.64801 R38 2.64685 -0.00000 -0.00000 -0.00000 -0.00000 2.64685 R39 2.61856 0.00000 0.00000 0.00000 0.00000 2.61856 R40 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R41 2.64585 -0.00000 -0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R43 2.64368 -0.00000 -0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 0.00000 -0.00000 0.00000 0.00000 2.71757 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A1 1.55344 -0.00000 0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 0.00000 0.00000 0.00000 0.00000 1.87034 A3 1.79467 0.00000 0.00000 0.00000 0.00000 1.79467 A4 1.79475 0.00000 0.00000 0.00000 0.00000 1.79475 A5 1.91189 -0.00000 -0.00000 -0.00000 -0.00000 1.91189 A6 2.09725 -0.00000 -0.00000 -0.00000 -0.00000 2.09725 A7 2.27402 0.00000 0.00000 0.00000 0.00000 2.27403 A8 1.94955 0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99894 -0.00000 -0.00000 -0.00000 -0.00000 1.99894 A10 2.15931 0.00000 -0.00000 -0.00000 -0.00000 2.15931 A11 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A12 1.92450 -0.00000 -0.00000 0.00000 0.00000 1.92450 A13 2.21673 0.00000 0.00000 0.00000 0.00000 2.21673 A14 2.14194 -0.00000 -0.00000 -0.00000 -0.00000 2.14194 A15 1.92480 -0.00000 0.00000 0.00000 0.00000 1.92480 A16 1.88779 0.00000 0.00000 0.00000 0.00000 1.88779 A17 1.90383 -0.00000 -0.00000 -0.00000 -0.00000 1.90382 A18 1.96234 -0.00000 -0.00000 -0.00000 -0.00000 1.96234 A19 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A20 1.91090 -0.00000 -0.00000 -0.00000 -0.00000 1.91090 A21 1.97927 -0.00000 0.00000 0.00000 0.00000 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2.11656 A59 2.08734 0.00000 0.00000 0.00000 0.00000 2.08734 A60 2.07928 -0.00000 0.00000 -0.00000 -0.00000 2.07928 A61 2.10656 0.00000 -0.00000 0.00000 0.00000 2.10656 A62 2.10061 0.00000 -0.00000 0.00000 0.00000 2.10061 A63 2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A64 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A65 2.10262 -0.00000 -0.00000 -0.00000 -0.00000 2.10262 A66 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A67 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A68 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A69 2.09250 0.00000 -0.00000 0.00000 0.00000 2.09250 A70 2.08765 0.00000 0.00000 -0.00000 -0.00000 2.08765 A71 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A72 2.10270 -0.00000 -0.00000 0.00000 0.00000 2.10270 A73 2.10591 0.00000 -0.00000 0.00000 0.00000 2.10591 A74 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A75 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A76 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00907 -0.00000 0.00000 0.00000 0.00000 0.00908 D2 3.13825 -0.00000 -0.00000 -0.00000 -0.00000 3.13825 D3 -0.01021 -0.00000 -0.00000 -0.00000 -0.00000 -0.01021 D4 3.12743 0.00000 -0.00000 0.00000 0.00000 3.12743 D5 -0.89479 -0.00000 0.00000 0.00000 0.00001 -0.89478 D6 1.65035 -0.00000 0.00000 0.00000 0.00001 1.65036 D7 2.87009 -0.00000 0.00000 0.00000 0.00001 2.87010 D8 -0.00694 0.00000 0.00000 0.00000 0.00000 -0.00694 D9 3.13439 0.00000 0.00000 0.00000 0.00000 3.13440 D10 0.00581 -0.00000 -0.00000 -0.00000 -0.00000 0.00581 D11 -3.13010 -0.00000 0.00000 0.00000 0.00000 -3.13010 D12 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00114 D13 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D14 0.00510 -0.00000 -0.00000 -0.00000 -0.00000 0.00510 D15 -3.13624 -0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D16 -0.00314 0.00000 -0.00000 0.00000 0.00000 -0.00313 D17 3.13306 -0.00000 -0.00000 -0.00000 -0.00000 3.13306 D18 -3.13736 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 3.07233 D55 -2.47345 -0.00000 0.00000 0.00000 0.00000 -2.47345 D56 0.52560 -0.00000 0.00000 -0.00000 -0.00000 0.52560 D57 1.24221 0.00000 0.00000 0.00000 0.00000 1.24221 D58 -2.04192 0.00000 0.00000 0.00000 0.00000 -2.04192 D59 -0.20288 -0.00000 0.00000 0.00000 0.00000 -0.20288 D60 -2.55640 -0.00000 0.00000 0.00000 0.00000 -2.55640 D61 2.32291 -0.00000 -0.00000 -0.00000 -0.00000 2.32291 D62 -0.03061 -0.00000 -0.00000 -0.00000 -0.00000 -0.03062 D63 3.13487 0.00000 -0.00000 -0.00000 -0.00000 3.13487 D64 -0.20872 0.00000 0.00000 0.00000 0.00000 -0.20872 D65 -0.02157 0.00000 0.00000 0.00000 0.00000 -0.02157 D66 2.91802 0.00000 0.00000 0.00000 0.00000 2.91803 D67 -2.83055 0.00000 0.00000 0.00000 0.00000 -2.83055 D68 0.51542 0.00000 0.00000 0.00000 0.00000 0.51542 D69 0.50887 0.00000 0.00000 0.00000 0.00000 0.50887 D70 -2.42834 0.00000 0.00000 0.00000 0.00000 -2.42834 D71 -0.27323 -0.00000 -0.00000 -0.00000 -0.00000 -0.27323 D72 2.64857 -0.00000 -0.00000 -0.00000 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0.01647 D91 0.00695 -0.00000 0.00000 0.00000 0.00000 0.00695 D92 -3.12607 0.00000 0.00000 0.00000 0.00000 -3.12607 D93 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D95 -0.00548 -0.00000 -0.00000 0.00000 -0.00000 -0.00548 D96 3.13749 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 -0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12956 -0.00000 -0.00000 -0.00000 -0.00000 3.12956 D100 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 -0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D103 3.13611 -0.00000 -0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 -0.00000 -0.00000 0.00000 0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D106 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.277350D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618117 5.312595 7.284427 2 9 0 -1.114004 7.942112 3.832609 3 9 0 3.890582 9.618386 3.870319 4 8 0 3.106224 5.627734 4.901542 5 1 0 3.255449 5.388008 3.965266 6 7 0 5.272918 7.439828 0.955626 7 7 0 4.363267 6.039325 2.465105 8 7 0 4.956405 7.080650 3.087594 9 7 0 2.048742 7.544111 8.478209 10 7 0 -0.372907 9.400888 15.457673 11 6 0 4.576227 6.301021 1.188007 12 6 0 5.490154 7.904714 2.173834 13 6 0 4.935425 7.172750 4.539302 14 6 0 3.532494 6.929907 5.061229 15 6 0 2.417076 8.010127 4.922019 16 6 0 1.059367 7.519463 4.584761 17 6 0 0.115825 8.375069 4.148243 18 6 0 0.349389 9.805980 4.257546 19 6 0 1.638392 10.186026 4.202705 20 6 0 2.662335 9.349266 4.360348 21 6 0 3.065458 7.582012 6.293756 22 6 0 2.282559 6.923126 7.359865 23 6 0 0.985106 5.532059 8.862338 24 6 0 1.313412 6.768402 9.347571 25 6 0 0.950693 7.317985 10.667574 26 6 0 0.329340 6.523601 11.640413 27 6 0 -0.014676 7.054613 12.873213 28 6 0 0.265977 8.398114 13.149944 29 6 0 0.891225 9.200901 12.189878 30 6 0 1.229531 8.659357 10.958760 31 6 0 -0.087920 8.953637 14.428307 32 1 0 4.216098 5.648193 0.406204 33 1 0 6.011122 8.812972 2.439978 34 1 0 0.827465 6.468506 4.705274 35 1 0 -0.477403 10.443491 4.565394 36 1 0 3.693255 8.374103 6.689690 37 1 0 0.411225 4.748241 9.334510 38 1 0 0.117320 5.478772 11.441309 39 1 0 -0.494763 6.436566 13.623376 40 1 0 1.106796 10.240130 12.411432 41 1 0 1.713458 9.271403 10.207075 42 1 0 5.320180 8.149276 4.822493 43 1 0 5.578065 6.392579 4.956281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127757 0.000000 3 F 5.946434 5.277992 0.000000 4 O 2.826997 4.930445 4.195706 0.000000 5 H 3.701807 5.062921 4.278845 0.977932 0.000000 6 N 7.611597 7.022969 3.892609 4.852680 4.163902 7 N 5.593733 5.957446 3.873982 2.772326 1.975337 8 N 5.646556 6.176328 2.861598 2.970613 2.555112 9 N 2.567143 5.634089 5.378443 4.193246 5.145054 10 N 9.353089 11.739649 12.348742 11.737672 12.702110 11 C 6.847900 6.485817 4.320859 4.050255 3.207992 12 C 6.915917 6.809392 2.893676 4.278802 3.812734 13 C 4.690461 6.138968 2.742330 2.421626 2.517368 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673689 3.695939 2.421526 2.480150 2.914405 16 C 3.531383 2.338355 3.596065 2.805104 3.122443 17 C 4.633711 1.341475 3.983952 4.130109 4.337425 18 C 5.564368 2.407507 3.567238 5.047040 5.296139 19 C 5.766087 3.570406 2.346286 4.839518 5.068750 20 C 5.092675 4.064397 1.349499 3.786783 4.024853 21 C 2.868184 4.863622 3.271193 2.399818 3.204937 22 C 1.743842 5.001650 4.693304 2.898243 3.850507 23 C 1.714255 5.959261 7.075318 4.494018 5.399678 24 C 2.543381 6.138790 6.690629 4.927725 5.886103 25 C 3.989076 7.167234 7.754835 6.383603 7.345587 26 C 4.701287 8.065805 9.090352 7.343435 8.292139 27 C 6.077432 9.150338 10.142784 8.678913 9.634460 28 C 6.764096 9.430006 10.036845 9.153039 10.117114 29 C 6.301647 8.686163 8.853559 8.413892 9.368669 30 C 4.985233 7.535823 7.631968 7.028699 7.982170 31 C 8.197730 10.693215 11.302278 10.584112 11.548466 32 H 7.360169 6.738865 5.279061 4.630368 3.695601 33 H 7.417534 7.311992 2.681652 4.964219 4.653022 34 H 2.934841 2.588891 4.472313 2.436835 2.758658 35 H 6.173366 2.683120 4.499247 6.012229 6.312864 36 H 3.746030 5.608855 3.088047 3.329357 4.065824 37 H 2.444979 6.542021 8.104420 5.261913 6.109640 38 H 4.422632 8.091756 9.417738 7.191959 8.108471 39 H 6.775681 9.925182 11.156942 9.470570 10.413580 40 H 7.129393 9.154728 9.004812 9.037165 9.974845 41 H 4.921700 7.098970 6.709303 6.585196 7.511237 42 H 5.273817 6.513179 2.260237 3.356490 3.552823 43 H 4.718878 6.960422 3.799045 2.588046 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185075 6.616557 6.142315 0.000000 10 N 15.685359 14.231594 13.667624 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815402 15.418381 12 C 1.321871 2.198724 1.341240 7.191557 14.597068 13 C 3.609427 2.431936 1.454778 4.897534 12.343169 14 C 4.488326 2.867609 2.438336 3.775516 11.377344 15 C 4.920706 3.702451 3.267604 3.605459 10.987185 16 C 5.561562 4.195176 4.197734 4.017264 11.127057 17 C 6.137027 5.131220 5.121691 4.814069 11.366370 18 C 6.382984 5.788933 5.479125 5.081127 11.230702 19 C 5.594185 5.257312 4.679321 5.042622 11.460195 20 C 4.696087 4.176222 3.468325 4.537825 11.505041 21 C 5.778299 4.326981 3.755865 2.409768 9.955302 22 C 7.086855 5.391579 5.042477 1.300380 8.874982 23 C 9.194619 7.252164 7.177536 2.308080 7.765983 24 C 9.303400 7.563168 7.249567 1.377761 6.863454 25 C 10.631012 8.975585 8.576605 2.459708 5.388456 26 C 11.808603 10.034609 9.740162 3.741299 4.831501 27 C 13.043616 11.336927 10.975913 4.879894 3.508956 28 C 13.217003 11.684068 11.179746 5.072738 2.596025 29 C 12.186428 10.799160 10.191797 4.226261 3.509488 30 C 10.858127 9.424810 8.850829 2.840425 4.833000 31 C 14.578866 13.092917 12.552493 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570251 16.176786 33 H 2.152620 3.226325 2.129031 7.332850 14.510749 34 H 5.896217 4.207665 4.476578 4.108952 11.209543 35 H 7.424192 6.873135 6.558877 5.486158 10.942562 36 H 6.020606 4.873112 4.030343 2.567510 9.719335 37 H 10.054173 8.029586 8.069867 3.351359 7.730144 38 H 11.848015 9.945578 9.786077 4.095848 5.635113 39 H 13.955091 12.176423 11.879932 5.845410 3.488080 40 H 12.507348 11.277446 10.570514 4.860661 3.489045 41 H 10.080364 8.798064 8.124231 2.466765 5.651412 42 H 3.931693 3.305277 2.069824 4.942953 12.127853 43 H 4.146696 2.794008 2.086120 5.117238 12.439583 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060385 3.622116 1.516442 0.000000 15 C 4.639593 4.124007 2.681372 1.558979 0.000000 16 C 5.038932 5.058938 3.891799 2.586688 1.482521 17 C 5.741068 5.744818 4.982675 3.820428 2.455131 18 C 6.290704 5.863798 5.295754 4.364615 2.818145 19 C 5.728223 4.914954 4.479236 3.863548 2.420392 20 C 4.797763 3.855403 3.152172 2.664904 1.472724 21 C 5.476499 4.791351 2.596610 1.470540 1.576498 22 C 6.613604 6.176333 3.880153 2.616507 2.672595 23 C 8.507809 8.406011 6.081573 4.784516 4.870060 24 C 8.800165 8.378477 6.033401 4.829403 4.727100 25 C 10.200044 9.648552 7.311286 6.184448 5.969987 26 C 11.284431 10.870031 8.489004 7.328775 7.190635 27 C 12.577294 12.062443 9.693892 8.580505 8.369463 28 C 12.886581 12.165954 9.871596 8.846076 8.513314 29 C 11.959503 11.097359 8.888209 7.934189 7.521166 30 C 10.593854 9.792717 7.559967 6.563194 6.186600 31 C 14.286224 13.505082 11.233787 10.244268 9.875968 32 H 1.080321 3.136817 4.463654 4.876409 5.404424 33 H 3.152183 1.080358 2.873084 4.069458 4.440974 34 H 5.143193 5.496502 4.171192 2.767089 2.224958 35 H 7.355677 6.912068 6.324329 5.354475 3.798217 36 H 5.945236 4.882840 2.758696 2.182528 2.210378 37 H 9.280295 9.329207 7.024290 5.723890 5.842381 38 H 11.211072 10.983561 8.586116 7.380692 7.361914 39 H 13.430254 13.002564 10.608926 9.474837 9.309593 40 H 12.390271 11.378770 9.275649 8.418258 7.923450 41 H 9.917773 8.981327 6.849020 5.938959 5.478843 42 H 4.144756 2.665351 1.087123 2.177080 2.908140 43 H 3.900250 3.168010 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090796 4.137317 4.655360 4.585753 3.876530 23 C 4.717304 5.573244 6.314638 6.618034 6.136129 24 C 4.828353 5.572127 6.005379 6.185096 5.775192 25 C 6.087119 6.657034 6.902184 7.105851 6.843750 26 C 7.162884 7.720501 8.079675 8.393240 8.150251 27 C 8.370669 8.825289 9.051645 9.365687 9.214156 28 C 8.646609 9.002982 9.003543 9.226767 9.159924 29 C 7.790591 8.121030 7.973807 8.082306 8.028722 30 C 6.477359 6.906830 6.855339 6.938456 6.787337 31 C 10.013417 10.298348 10.215778 10.443269 10.444339 32 H 5.561199 6.184735 6.860864 6.453675 5.634481 33 H 5.549156 6.153410 6.028668 4.910524 3.897410 34 H 1.082964 2.109904 3.401139 3.837985 3.432855 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375733 3.700084 2.727558 37 H 5.537136 6.335495 7.166597 7.576996 7.139972 38 H 7.215547 7.847123 8.389579 8.767513 8.461549 39 H 9.234963 9.690653 9.989210 10.361363 10.210522 40 H 8.286197 8.528820 8.200489 8.226100 8.248229 41 H 5.925163 6.329715 6.127264 6.074096 5.923736 42 H 4.313665 5.252704 5.269971 4.253005 2.952574 43 H 4.671886 5.866793 6.283199 5.520792 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098632 4.722052 3.021736 2.507080 1.401264 27 C 7.283861 5.974243 4.405094 3.778344 2.422013 28 C 7.450531 6.306124 5.207205 4.267448 2.792432 29 C 6.489402 5.518432 4.953962 3.764837 2.422049 30 C 5.127725 4.132241 3.772894 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302928 7.329218 9.053121 9.467233 10.897100 33 H 5.004378 6.455927 8.790446 8.600209 9.774265 34 H 2.961720 3.061181 4.264149 4.677287 6.023771 35 H 4.871054 5.274413 6.687662 6.291464 7.003202 36 H 1.085495 2.131791 4.486834 3.912321 4.945765 37 H 4.931673 3.482992 1.080118 2.212502 2.944770 38 H 6.293840 4.840723 2.721577 2.734505 2.162378 39 H 8.228642 6.868903 5.067112 4.654258 3.406319 40 H 6.951828 6.156563 5.897187 4.634957 3.406515 41 H 4.471690 3.734286 4.039989 2.676527 2.147024 42 H 2.751395 4.143530 6.477888 6.199785 7.344959 43 H 3.084928 4.113278 6.090406 6.132857 7.408631 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919760 13.240234 13.622350 12.748784 11.372913 33 H 11.053138 12.175979 12.160681 11.019273 9.770202 34 H 6.953224 8.232130 8.680502 7.968020 6.638342 35 H 8.128485 8.984345 8.856109 7.845376 6.853604 36 H 6.264977 7.329786 7.313117 6.227924 4.937232 37 H 2.911323 4.245370 5.282064 5.311281 4.313310 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604378 9.719725 9.744399 8.660249 7.392385 43 H 8.499641 9.715701 9.968779 9.065212 7.750986 31 32 33 34 35 31 C 0.000000 32 H 15.035621 0.000000 33 H 13.451324 4.168234 0.000000 34 H 10.077261 5.535137 6.123592 0.000000 35 H 9.982405 7.894473 7.019754 4.186019 0.000000 36 H 8.632458 6.869218 4.860573 3.972651 5.117557 37 H 6.624294 9.746878 9.768083 4.956046 7.481310 38 H 4.586826 11.772944 11.264002 6.845294 8.501784 39 H 2.673777 14.053732 13.154552 9.015645 9.904685 40 H 2.673985 13.224188 11.203530 8.584175 8.006956 41 H 4.600515 10.744670 8.888637 6.237871 6.164595 42 H 11.052882 5.194038 2.567931 4.798251 6.240311 43 H 11.330564 4.807522 3.518184 4.757832 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614236 2.249146 0.000000 39 H 8.328838 4.697406 2.460372 0.000000 40 H 6.550585 6.333413 4.958905 4.301268 0.000000 41 H 4.134821 4.787085 4.295933 4.958190 2.483075 42 H 2.486736 7.484863 8.832330 10.686556 8.928397 43 H 3.237847 6.969144 8.527037 10.582991 9.506586 41 42 43 41 H 0.000000 42 H 6.577335 0.000000 43 H 7.126967 1.780559 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): 0.3272160 0.0637436 0.0618389 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 2865.8968369579 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000034 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2641. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2100 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2641. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1223 348. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000034 -0.000000226 -0.000001032 2 9 -0.000000025 0.000001537 0.000000387 3 9 0.000000017 0.000001383 0.000000809 4 8 -0.000000195 0.000000827 -0.000000871 5 1 -0.000000199 0.000001375 -0.000001123 6 7 -0.000000343 0.000002680 -0.000000139 7 7 -0.000000359 0.000001970 -0.000000782 8 7 -0.000000160 0.000001621 -0.000000425 9 7 0.000000028 -0.000000703 0.000000140 10 7 0.000000425 -0.000003894 0.000000920 11 6 -0.000000294 0.000002767 -0.000000720 12 6 -0.000000192 0.000002156 -0.000000145 13 6 -0.000000046 0.000001000 -0.000000370 14 6 -0.000000035 0.000000792 -0.000000406 15 6 -0.000000088 0.000000916 0.000000217 16 6 -0.000000144 0.000001034 -0.000000032 17 6 -0.000000287 0.000001494 0.000000388 18 6 0.000000032 0.000001260 0.000001181 19 6 -0.000000168 0.000001120 0.000001312 20 6 -0.000000282 0.000001353 0.000000698 21 6 -0.000000025 0.000000282 -0.000000060 22 6 0.000000026 -0.000000256 -0.000000291 23 6 0.000000094 -0.000000890 -0.000000793 24 6 0.000000099 -0.000001083 -0.000000485 25 6 0.000000194 -0.000001747 -0.000000058 26 6 0.000000230 -0.000002150 -0.000000424 27 6 0.000000251 -0.000002976 -0.000000241 28 6 0.000000341 -0.000002838 0.000000443 29 6 0.000000401 -0.000002335 0.000000628 30 6 0.000000269 -0.000001873 0.000000530 31 6 0.000000389 -0.000003373 0.000001000 32 1 -0.000000433 0.000003000 -0.000000984 33 1 -0.000000159 0.000001974 0.000000369 34 1 -0.000000148 0.000000980 -0.000000433 35 1 -0.000000047 0.000001118 0.000001438 36 1 0.000000010 0.000000108 0.000000288 37 1 0.000000099 -0.000001068 -0.000001262 38 1 0.000000188 -0.000002031 -0.000000859 39 1 0.000000290 -0.000003053 -0.000000366 40 1 0.000000326 -0.000002495 0.000001313 41 1 0.000000194 -0.000001535 0.000000846 42 1 -0.000000073 0.000000934 0.000000104 43 1 -0.000000166 0.000000844 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003894 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 0.000000346 RMS 0.000000077 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 29 47 DE= 2.73D-11 DEPred=-4.28D-12 R=-6.38D+00 Trust test=-6.38D+00 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00037 0.00188 0.00260 0.00679 0.00875 Eigenvalues --- 0.01157 0.01451 0.01526 0.01655 0.01789 Eigenvalues --- 0.01794 0.01871 0.01910 0.02032 0.02079 Eigenvalues --- 0.02098 0.02144 0.02151 0.02177 0.02185 Eigenvalues --- 0.02193 0.02206 0.02215 0.02231 0.02356 Eigenvalues --- 0.02435 0.02509 0.02547 0.02571 0.02639 Eigenvalues --- 0.03007 0.03561 0.04485 0.05115 0.05729 Eigenvalues --- 0.05857 0.05953 0.06696 0.06781 0.06983 Eigenvalues --- 0.08109 0.08439 0.09142 0.10247 0.12476 Eigenvalues --- 0.13118 0.14517 0.15241 0.15816 0.15942 Eigenvalues --- 0.15978 0.15994 0.16002 0.16007 0.16091 Eigenvalues --- 0.16296 0.17017 0.18749 0.19844 0.21039 Eigenvalues --- 0.21999 0.22286 0.22702 0.22896 0.23832 Eigenvalues --- 0.23987 0.24288 0.24428 0.24682 0.24978 Eigenvalues --- 0.25148 0.25639 0.26051 0.27907 0.28578 Eigenvalues --- 0.29828 0.30316 0.30613 0.32249 0.32906 Eigenvalues --- 0.33260 0.33652 0.34324 0.34857 0.34984 Eigenvalues --- 0.35044 0.35254 0.35286 0.35374 0.35429 Eigenvalues --- 0.35444 0.35476 0.35579 0.35707 0.35947 Eigenvalues --- 0.36081 0.36548 0.39028 0.40503 0.42372 Eigenvalues --- 0.42497 0.44194 0.45749 0.45871 0.46161 Eigenvalues --- 0.46582 0.47739 0.47919 0.48867 0.50232 Eigenvalues --- 0.50989 0.51824 0.51866 0.52711 0.54223 Eigenvalues --- 0.55117 0.56604 0.56965 0.58560 0.61234 Eigenvalues --- 0.64506 0.68444 1.29754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.19923992D-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: 0.50158 0.49842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 -0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 0.00000 2.53458 R12 2.74913 -0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 -0.00000 0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R17 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 0.00000 2.94604 R22 2.77892 0.00000 -0.00000 0.00000 -0.00000 2.77892 R23 2.80156 0.00000 -0.00000 0.00000 -0.00000 2.80156 R24 2.78305 0.00000 -0.00000 0.00000 -0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 -0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 0.00000 -0.00000 0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 0.00000 0.00000 0.00000 2.51659 R32 2.79248 0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58539 -0.00000 0.00000 -0.00000 -0.00000 2.58539 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 -0.00000 0.00000 -0.00000 0.00000 2.78759 R37 2.64801 -0.00000 0.00000 -0.00000 0.00000 2.64801 R38 2.64685 0.00000 0.00000 -0.00000 0.00000 2.64685 R39 2.61856 -0.00000 -0.00000 0.00000 -0.00000 2.61856 R40 2.04951 -0.00000 -0.00000 0.00000 -0.00000 2.04951 R41 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R42 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R43 2.64368 0.00000 0.00000 0.00000 0.00000 2.64368 R44 2.71757 0.00000 -0.00000 0.00000 0.00000 2.71757 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04738 -0.00000 -0.00000 0.00000 -0.00000 2.04738 A1 1.55344 -0.00000 0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 -0.00000 -0.00000 -0.00000 -0.00000 1.87034 A3 1.79467 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-2.47345 -0.00000 -0.00000 -0.00000 -0.00000 -2.47346 D56 0.52560 0.00000 0.00000 -0.00000 -0.00000 0.52560 D57 1.24221 0.00000 -0.00000 -0.00000 -0.00000 1.24221 D58 -2.04192 0.00000 -0.00000 0.00000 0.00000 -2.04192 D59 -0.20288 0.00000 -0.00000 -0.00000 -0.00000 -0.20288 D60 -2.55640 0.00000 -0.00000 0.00000 0.00000 -2.55640 D61 2.32291 -0.00000 0.00000 -0.00000 -0.00000 2.32291 D62 -0.03062 0.00000 0.00000 -0.00000 0.00000 -0.03061 D63 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D64 -0.20872 0.00000 -0.00000 -0.00000 -0.00000 -0.20872 D65 -0.02157 -0.00000 -0.00000 -0.00000 -0.00000 -0.02157 D66 2.91803 -0.00000 -0.00000 -0.00000 -0.00000 2.91802 D67 -2.83055 0.00000 -0.00000 -0.00000 -0.00000 -2.83055 D68 0.51542 -0.00000 -0.00000 -0.00000 -0.00000 0.51542 D69 0.50887 0.00000 -0.00000 0.00000 -0.00000 0.50887 D70 -2.42834 0.00000 -0.00000 0.00000 -0.00000 -2.42834 D71 -0.27323 -0.00000 0.00000 -0.00000 0.00000 -0.27323 D72 2.64857 0.00000 0.00000 -0.00000 0.00000 2.64857 D73 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-0.00000 0.00000 0.00000 0.00695 D92 -3.12607 -0.00000 -0.00000 0.00000 -0.00000 -3.12607 D93 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D94 -0.00504 -0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D95 -0.00548 -0.00000 0.00000 -0.00000 -0.00000 -0.00548 D96 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13749 D97 -0.00358 -0.00000 0.00000 -0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 0.00000 0.00000 0.00000 0.00000 3.12956 D100 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 -0.00000 0.00000 3.13611 D104 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 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 0.000031 0.000004 NO Predicted change in Energy=-2.849557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618159 5.312573 7.284442 2 9 0 -1.113997 7.942123 3.832653 3 9 0 3.890595 9.618381 3.870329 4 8 0 3.106231 5.627725 4.901540 5 1 0 3.255436 5.388008 3.965258 6 7 0 5.272891 7.439845 0.955611 7 7 0 4.363224 6.039346 2.465085 8 7 0 4.956395 7.080650 3.087578 9 7 0 2.048761 7.544101 8.478213 10 7 0 -0.372976 9.400919 15.457635 11 6 0 4.576175 6.301052 1.187987 12 6 0 5.490152 7.904711 2.173822 13 6 0 4.935434 7.172735 4.539288 14 6 0 3.532507 6.929895 5.061229 15 6 0 2.417092 8.010121 4.922032 16 6 0 1.059379 7.519462 4.584784 17 6 0 0.115835 8.375074 4.148278 18 6 0 0.349406 9.805983 4.257585 19 6 0 1.638409 10.186026 4.202735 20 6 0 2.662350 9.349261 4.360366 21 6 0 3.065484 7.581997 6.293763 22 6 0 2.282587 6.923110 7.359873 23 6 0 0.985141 5.532041 8.862350 24 6 0 1.313434 6.768391 9.347576 25 6 0 0.950700 7.317981 10.667572 26 6 0 0.329350 6.523599 11.640414 27 6 0 -0.014685 7.054619 12.873205 28 6 0 0.265948 8.398127 13.149924 29 6 0 0.891193 9.200913 12.189856 30 6 0 1.229518 8.659361 10.958747 31 6 0 -0.087971 8.953659 14.428278 32 1 0 4.216019 5.648243 0.406181 33 1 0 6.011146 8.812954 2.439970 34 1 0 0.827473 6.468506 4.705296 35 1 0 -0.477382 10.443496 4.565443 36 1 0 3.693285 8.374085 6.689694 37 1 0 0.411264 4.748222 9.334524 38 1 0 0.117345 5.478765 11.441318 39 1 0 -0.494771 6.436573 13.623370 40 1 0 1.106748 10.240147 12.411401 41 1 0 1.713443 9.271405 10.207060 42 1 0 5.320198 8.149256 4.822484 43 1 0 5.578073 6.392556 4.956253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127773 0.000000 3 F 5.946437 5.277993 0.000000 4 O 2.826995 4.930445 4.195707 0.000000 5 H 3.701804 5.062908 4.278842 0.977932 0.000000 6 N 7.611600 7.022962 3.892601 4.852685 4.163908 7 N 5.593728 5.957413 3.873962 2.772324 1.975337 8 N 5.646555 6.176321 2.861592 2.970615 2.555116 9 N 2.567143 5.634065 5.378436 4.193248 5.145053 10 N 9.353089 11.739566 12.348724 11.737675 12.702109 11 C 6.847898 6.485787 4.320839 4.050257 3.207995 12 C 6.915920 6.809399 2.893680 4.278807 3.812741 13 C 4.690457 6.138967 2.742330 2.421625 2.517371 14 C 3.350095 4.911620 2.962165 1.379442 1.911894 15 C 3.673696 3.695938 2.421526 2.480150 2.914398 16 C 3.531395 2.338355 3.596066 2.805104 3.122432 17 C 4.633726 1.341475 3.983953 4.130109 4.337414 18 C 5.564381 2.407507 3.567238 5.047040 5.296128 19 C 5.766097 3.570406 2.346286 4.839518 5.068742 20 C 5.092682 4.064397 1.349499 3.786784 4.024847 21 C 2.868184 4.863622 3.271192 2.399818 3.204935 22 C 1.743842 5.001645 4.693302 2.898243 3.850505 23 C 1.714255 5.959256 7.075316 4.494018 5.399676 24 C 2.543381 6.138765 6.690623 4.927726 5.886101 25 C 3.989076 7.167191 7.754826 6.383604 7.345585 26 C 4.701287 8.065766 9.090344 7.343438 8.292139 27 C 6.077432 9.150285 10.142774 8.678916 9.634460 28 C 6.764096 9.429938 10.036831 9.153042 10.117112 29 C 6.301646 8.686091 8.853542 8.413894 9.368666 30 C 4.985233 7.535762 7.631954 7.028700 7.982167 31 C 8.197730 10.693138 11.302262 10.584116 11.548465 32 H 7.360165 6.738819 5.279036 4.630368 3.695602 33 H 7.417540 7.312016 2.681674 4.964226 4.653030 34 H 2.934853 2.588891 4.472314 2.436835 2.758648 35 H 6.173380 2.683119 4.499247 6.012229 6.312853 36 H 3.746028 5.608854 3.088045 3.329358 4.065824 37 H 2.444979 6.542019 8.104419 5.261912 6.109637 38 H 4.422632 8.091731 9.417733 7.191962 8.108473 39 H 6.775681 9.925132 11.156932 9.470574 10.413581 40 H 7.129392 9.154646 9.004794 9.037167 9.974841 41 H 4.921699 7.098906 6.709287 6.585196 7.511233 42 H 5.273813 6.513182 2.260240 3.356489 3.552826 43 H 4.718871 6.960419 3.799046 2.588042 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616550 6.142317 0.000000 10 N 15.685354 14.231590 13.667632 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815394 15.418370 12 C 1.321871 2.198724 1.341240 7.191561 14.597075 13 C 3.609427 2.431936 1.454778 4.897542 12.343190 14 C 4.488327 2.867601 2.438336 3.775517 11.377347 15 C 4.920701 3.702428 3.267598 3.605449 10.987162 16 C 5.561558 4.195148 4.197728 4.017247 11.127013 17 C 6.137019 5.131187 5.121683 4.814047 11.366304 18 C 6.382973 5.788899 5.479116 5.081104 11.230630 19 C 5.594174 5.257281 4.679313 5.042605 11.460142 20 C 4.696078 4.176195 3.468318 4.537814 11.505010 21 C 5.778297 4.326971 3.755864 2.409768 9.955302 22 C 7.086854 5.391572 5.042477 1.300380 8.874982 23 C 9.194620 7.252159 7.177537 2.308080 7.765982 24 C 9.303399 7.563162 7.249569 1.377761 6.863454 25 C 10.631010 8.975580 8.576609 2.459708 5.388456 26 C 11.808604 10.034606 9.740167 3.741299 4.831502 27 C 13.043616 11.336924 10.975920 4.879894 3.508956 28 C 13.216999 11.684063 11.179752 5.072738 2.596025 29 C 12.186423 10.799152 10.191803 4.226261 3.509488 30 C 10.858122 9.424802 8.850833 2.840425 4.833000 31 C 14.578862 13.092912 12.552500 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570238 16.176766 33 H 2.152619 3.226325 2.129031 7.332861 14.510766 34 H 5.896217 4.207643 4.476575 4.108935 11.209502 35 H 7.424180 6.873101 6.558868 5.486134 10.942474 36 H 6.020604 4.873105 4.030343 2.567514 9.719344 37 H 10.054175 8.029582 8.069868 3.351359 7.730143 38 H 11.848018 9.945577 9.786082 4.095848 5.635114 39 H 13.955092 12.176421 11.879939 5.845410 3.488081 40 H 12.507341 11.277437 10.570520 4.860661 3.489044 41 H 10.080357 8.798053 8.124234 2.466765 5.651412 42 H 3.931693 3.305276 2.069824 4.942961 12.127874 43 H 4.146696 2.794017 2.086121 5.117255 12.439625 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060380 3.622121 1.516442 0.000000 15 C 4.639574 4.124011 2.681372 1.558979 0.000000 16 C 5.038909 5.058943 3.891798 2.586688 1.482521 17 C 5.741038 5.744824 4.982674 3.820428 2.455131 18 C 6.290672 5.863802 5.295754 4.364615 2.818144 19 C 5.728193 4.914958 4.479237 3.863548 2.420392 20 C 4.797738 3.855407 3.152172 2.664904 1.472724 21 C 5.476491 4.791354 2.596611 1.470540 1.576499 22 C 6.613598 6.176337 3.880156 2.616507 2.672593 23 C 8.507805 8.406015 6.081575 4.784516 4.870058 24 C 8.800158 8.378481 6.033409 4.829404 4.727092 25 C 10.200036 9.648558 7.311297 6.184450 5.969974 26 C 11.284426 10.870037 8.489015 7.328777 7.190624 27 C 12.577288 12.062449 9.693906 8.580507 8.369449 28 C 12.886572 12.165960 9.871613 8.846079 8.513295 29 C 11.959490 11.097364 8.888227 7.934191 7.521145 30 C 10.593842 9.792722 7.559982 6.563195 6.186580 31 C 14.286213 13.505089 11.233807 10.244271 9.875946 32 H 1.080321 3.136817 4.463654 4.876402 5.404398 33 H 3.152182 1.080358 2.873083 4.069466 4.440990 34 H 5.143177 5.496510 4.171192 2.767089 2.224958 35 H 7.355643 6.912072 6.324329 5.354476 3.798217 36 H 5.945229 4.882842 2.758699 2.182529 2.210378 37 H 9.280293 9.329211 7.024292 5.723890 5.842381 38 H 11.211071 10.983567 8.586124 7.380694 7.361908 39 H 13.430250 13.002572 10.608940 9.474840 9.309580 40 H 12.390255 11.378775 9.275668 8.418261 7.923426 41 H 9.917757 8.981330 6.849035 5.938960 5.478821 42 H 4.144755 2.665351 1.087123 2.177080 2.908143 43 H 3.900256 3.168006 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732627 4.058228 3.631791 2.650238 22 C 3.090792 4.137313 4.655356 4.585750 3.876528 23 C 4.717301 5.573240 6.314634 6.618032 6.136127 24 C 4.828337 5.572107 6.005358 6.185081 5.775182 25 C 6.087094 6.656999 6.902148 7.105824 6.843734 26 C 7.162862 7.720469 8.079642 8.393216 8.150237 27 C 8.370640 8.825247 9.051601 9.365654 9.214137 28 C 8.646572 9.002927 9.003484 9.226724 9.159899 29 C 7.790551 8.120970 7.973743 8.082257 8.028693 30 C 6.477324 6.906779 6.855284 6.938415 6.787312 31 C 10.013376 10.298286 10.215711 10.443220 10.444310 32 H 5.561166 6.184692 6.860818 6.453633 5.634448 33 H 5.549175 6.153433 6.028692 4.910549 3.897432 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375731 3.700083 2.727557 37 H 5.537134 6.335494 7.166595 7.576995 7.139972 38 H 7.215534 7.847104 8.389558 8.767498 8.461541 39 H 9.234937 9.690614 9.989169 10.361333 10.210505 40 H 8.286152 8.528752 8.200414 8.226044 8.248197 41 H 5.925124 6.329660 6.127204 6.074049 5.923708 42 H 4.313667 5.252708 5.269975 4.253009 2.952578 43 H 4.671884 5.866791 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098632 4.722052 3.021736 2.507080 1.401264 27 C 7.283861 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792432 29 C 6.489402 5.518432 4.953962 3.764837 2.422049 30 C 5.127725 4.132241 3.772894 2.485695 1.400650 31 C 8.831539 7.726902 6.621072 5.705511 4.230507 32 H 6.302917 7.329208 9.053114 9.467222 10.897086 33 H 5.004387 6.455935 8.790453 8.600218 9.774277 34 H 2.961719 3.061177 4.264144 4.677270 6.023747 35 H 4.871054 5.274409 6.687659 6.291440 7.003159 36 H 1.085495 2.131792 4.486835 3.912324 4.945770 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293841 4.840723 2.721577 2.734505 2.162378 39 H 8.228642 6.868903 5.067112 4.654258 3.406319 40 H 6.951828 6.156563 5.897187 4.634958 3.406515 41 H 4.471690 3.734285 4.039989 2.676527 2.147024 42 H 2.751396 4.143532 6.477889 6.199791 7.344970 43 H 3.084932 4.113284 6.090411 6.132872 7.408655 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919750 13.240221 13.622332 12.748762 11.372892 33 H 11.053150 12.175992 12.160695 11.019288 9.770216 34 H 6.953202 8.232102 8.680466 7.967982 6.638308 35 H 8.128445 8.984291 8.856038 7.845297 6.853538 36 H 6.264981 7.329791 7.313125 6.227932 4.937240 37 H 2.911323 4.245369 5.282064 5.311280 4.313310 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604388 9.719739 9.744416 8.660268 7.392401 43 H 8.499664 9.715730 9.968814 9.065248 7.751018 31 32 33 34 35 31 C 0.000000 32 H 15.035602 0.000000 33 H 13.451340 4.168234 0.000000 34 H 10.077222 5.535113 6.123610 0.000000 35 H 9.982323 7.894424 7.019779 4.186018 0.000000 36 H 8.632467 6.869208 4.860580 3.972650 5.117556 37 H 6.624293 9.746872 9.768091 4.956043 7.481308 38 H 4.586826 11.772939 11.264012 6.845280 8.501759 39 H 2.673777 14.053722 13.154565 9.015619 9.904634 40 H 2.673985 13.224163 11.203546 8.584132 8.006865 41 H 4.600515 10.744647 8.888651 6.237835 6.164524 42 H 11.052902 5.194036 2.567932 4.798253 6.240316 43 H 11.330603 4.807530 3.518175 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614238 2.249146 0.000000 39 H 8.328843 4.697406 2.460373 0.000000 40 H 6.550595 6.333412 4.958905 4.301268 0.000000 41 H 4.134830 4.787084 4.295933 4.958191 2.483075 42 H 2.486739 7.484863 8.832336 10.686568 8.928419 43 H 3.237854 6.969147 8.527053 10.583019 9.506627 41 42 43 41 H 0.000000 42 H 6.577352 0.000000 43 H 7.126999 1.780559 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): 0.3272177 0.0637438 0.0618390 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 2865.8981881618 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000035 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 288. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1761 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 288. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1794 1302. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000002 -0.000000139 -0.000001033 2 9 -0.000000248 0.000001474 0.000000299 3 9 -0.000000141 0.000001344 0.000000869 4 8 -0.000000181 0.000000994 -0.000000896 5 1 -0.000000191 0.000001312 -0.000001135 6 7 -0.000000310 0.000002691 -0.000000238 7 7 -0.000000237 0.000002027 -0.000000887 8 7 -0.000000118 0.000001775 -0.000000359 9 7 0.000000087 -0.000000762 -0.000000065 10 7 0.000000506 -0.000003956 0.000000972 11 6 -0.000000362 0.000002486 -0.000000729 12 6 -0.000000302 0.000002186 0.000000065 13 6 -0.000000231 0.000001055 -0.000000310 14 6 -0.000000036 0.000000912 -0.000000382 15 6 -0.000000179 0.000000838 0.000000211 16 6 -0.000000130 0.000001126 0.000000040 17 6 0.000000020 0.000001273 0.000000527 18 6 -0.000000137 0.000001264 0.000001097 19 6 -0.000000093 0.000001359 0.000001195 20 6 0.000000024 0.000001116 0.000000835 21 6 -0.000000038 0.000000227 -0.000000101 22 6 -0.000000019 -0.000000168 -0.000000330 23 6 0.000000004 -0.000000868 -0.000000939 24 6 0.000000128 -0.000001083 -0.000000282 25 6 0.000000158 -0.000001720 -0.000000066 26 6 0.000000229 -0.000002142 -0.000000421 27 6 0.000000298 -0.000002670 -0.000000121 28 6 0.000000359 -0.000002901 0.000000438 29 6 0.000000285 -0.000002433 0.000000866 30 6 0.000000205 -0.000001890 0.000000542 31 6 0.000000396 -0.000003385 0.000000745 32 1 -0.000000346 0.000002970 -0.000001020 33 1 -0.000000197 0.000001993 0.000000363 34 1 -0.000000120 0.000001089 -0.000000458 35 1 -0.000000067 0.000001167 0.000001472 36 1 0.000000027 0.000000047 0.000000276 37 1 0.000000065 -0.000001116 -0.000001209 38 1 0.000000190 -0.000002078 -0.000000871 39 1 0.000000326 -0.000003070 -0.000000398 40 1 0.000000355 -0.000002546 0.000001288 41 1 0.000000226 -0.000001512 0.000000798 42 1 -0.000000110 0.000000885 0.000000095 43 1 -0.000000100 0.000000830 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003956 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000036 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 29 48 DE= 1.36D-11 DEPred=-2.85D-11 R=-4.79D-01 Trust test=-4.79D-01 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00038 0.00192 0.00266 0.00556 0.00920 Eigenvalues --- 0.01123 0.01468 0.01525 0.01666 0.01792 Eigenvalues --- 0.01804 0.01878 0.01905 0.02035 0.02078 Eigenvalues --- 0.02097 0.02144 0.02151 0.02178 0.02182 Eigenvalues --- 0.02188 0.02206 0.02215 0.02230 0.02348 Eigenvalues --- 0.02443 0.02509 0.02544 0.02569 0.02645 Eigenvalues --- 0.03013 0.03563 0.04484 0.05113 0.05719 Eigenvalues --- 0.05859 0.05961 0.06698 0.06788 0.07013 Eigenvalues --- 0.08091 0.08430 0.09147 0.10333 0.12565 Eigenvalues --- 0.13006 0.14546 0.15333 0.15815 0.15939 Eigenvalues --- 0.15975 0.15994 0.16001 0.16007 0.16089 Eigenvalues --- 0.16354 0.17045 0.18768 0.19788 0.21039 Eigenvalues --- 0.22007 0.22259 0.22711 0.22892 0.23857 Eigenvalues --- 0.24002 0.24330 0.24437 0.24677 0.24977 Eigenvalues --- 0.25133 0.25681 0.26082 0.27885 0.28605 Eigenvalues --- 0.29856 0.30276 0.30651 0.32343 0.32886 Eigenvalues --- 0.33156 0.33588 0.34334 0.34811 0.34981 Eigenvalues --- 0.35050 0.35252 0.35285 0.35373 0.35417 Eigenvalues --- 0.35441 0.35475 0.35575 0.35711 0.35947 Eigenvalues --- 0.36080 0.36500 0.38999 0.40546 0.42383 Eigenvalues --- 0.42497 0.44395 0.45760 0.45866 0.46249 Eigenvalues --- 0.46571 0.47805 0.47990 0.48952 0.50292 Eigenvalues --- 0.50947 0.51774 0.51894 0.52701 0.54174 Eigenvalues --- 0.55095 0.56569 0.56931 0.58541 0.61241 Eigenvalues --- 0.64499 0.68289 1.29745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.47252885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.91204 0.08796 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 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-0.00000 2.51659 R32 2.79248 -0.00000 -0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58539 0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78759 -0.00000 -0.00000 -0.00000 -0.00000 2.78759 R37 2.64801 -0.00000 -0.00000 -0.00000 -0.00000 2.64801 R38 2.64685 -0.00000 -0.00000 -0.00000 -0.00000 2.64685 R39 2.61856 0.00000 0.00000 0.00000 0.00000 2.61856 R40 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R41 2.64585 -0.00000 -0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R43 2.64368 -0.00000 -0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 0.00000 -0.00000 0.00000 0.00000 2.71757 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 0.00000 0.00000 2.04890 R47 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A1 1.55344 0.00000 0.00000 0.00000 0.00000 1.55344 A2 1.87034 0.00000 0.00000 0.00000 0.00000 1.87034 A3 1.79467 0.00000 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-0.00000 0.01647 D91 0.00695 -0.00000 -0.00000 -0.00000 -0.00000 0.00695 D92 -3.12607 0.00000 0.00000 -0.00000 -0.00000 -3.12607 D93 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 0.00000 0.00000 0.00000 -0.00548 D96 3.13749 -0.00000 -0.00000 -0.00000 -0.00000 3.13749 D97 -0.00358 -0.00000 -0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12956 -0.00000 -0.00000 0.00000 0.00000 3.12956 D100 -0.00786 -0.00000 -0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D103 3.13611 -0.00000 -0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D105 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.442642D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618139 5.312586 7.284434 2 9 0 -1.114003 7.942107 3.832626 3 9 0 3.890582 9.618386 3.870320 4 8 0 3.106230 5.627732 4.901542 5 1 0 3.255450 5.388008 3.965264 6 7 0 5.272906 7.439835 0.955620 7 7 0 4.363257 6.039332 2.465099 8 7 0 4.956402 7.080653 3.087588 9 7 0 2.048748 7.544109 8.478210 10 7 0 -0.372930 9.400899 15.457660 11 6 0 4.576211 6.301030 1.188001 12 6 0 5.490149 7.904717 2.173828 13 6 0 4.935429 7.172750 4.539296 14 6 0 3.532500 6.929905 5.061229 15 6 0 2.417080 8.010125 4.922023 16 6 0 1.059371 7.519459 4.584770 17 6 0 0.115826 8.375065 4.148256 18 6 0 0.349389 9.805976 4.257558 19 6 0 1.638392 10.186024 4.202713 20 6 0 2.662336 9.349264 4.360353 21 6 0 3.065467 7.582009 6.293758 22 6 0 2.282571 6.923121 7.359868 23 6 0 0.985124 5.532051 8.862344 24 6 0 1.313421 6.768398 9.347573 25 6 0 0.950696 7.317984 10.667573 26 6 0 0.329326 6.523606 11.640406 27 6 0 -0.014697 7.054621 12.873203 28 6 0 0.265967 8.398119 13.149937 29 6 0 0.891232 9.200900 12.189878 30 6 0 1.229545 8.659354 10.958763 31 6 0 -0.087937 8.953645 14.428297 32 1 0 4.216075 5.648206 0.406198 33 1 0 6.011122 8.812972 2.439972 34 1 0 0.827469 6.468503 4.705284 35 1 0 -0.477402 10.443487 4.565409 36 1 0 3.693264 8.374100 6.689691 37 1 0 0.411249 4.748231 9.334518 38 1 0 0.117295 5.478780 11.441299 39 1 0 -0.494798 6.436578 13.623361 40 1 0 1.106812 10.240127 12.411434 41 1 0 1.713485 9.271395 10.207083 42 1 0 5.320184 8.149275 4.822488 43 1 0 5.578070 6.392578 4.956272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127764 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826996 4.930445 4.195706 0.000000 5 H 3.701806 5.062918 4.278844 0.977932 0.000000 6 N 7.611597 7.022966 3.892606 4.852680 4.163902 7 N 5.593730 5.957437 3.873977 2.772325 1.975336 8 N 5.646555 6.176326 2.861596 2.970614 2.555112 9 N 2.567143 5.634080 5.378441 4.193247 5.145054 10 N 9.353090 11.739620 12.348736 11.737673 12.702110 11 C 6.847898 6.485809 4.320854 4.050255 3.207991 12 C 6.915916 6.809393 2.893676 4.278803 3.812735 13 C 4.690459 6.138967 2.742329 2.421625 2.517369 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673692 3.695939 2.421526 2.480150 2.914404 16 C 3.531388 2.338355 3.596066 2.805104 3.122440 17 C 4.633718 1.341475 3.983952 4.130108 4.337422 18 C 5.564374 2.407507 3.567238 5.047039 5.296136 19 C 5.766092 3.570406 2.346286 4.839518 5.068748 20 C 5.092678 4.064397 1.349499 3.786783 4.024851 21 C 2.868184 4.863622 3.271192 2.399817 3.204936 22 C 1.743842 5.001648 4.693304 2.898243 3.850507 23 C 1.714255 5.959259 7.075317 4.494018 5.399678 24 C 2.543381 6.138781 6.690627 4.927725 5.886103 25 C 3.989076 7.167218 7.754833 6.383603 7.345587 26 C 4.701287 8.065778 9.090349 7.343437 8.292140 27 C 6.077432 9.150308 10.142780 8.678915 9.634461 28 C 6.764097 9.429982 10.036841 9.153040 10.117114 29 C 6.301647 8.686149 8.853555 8.413892 9.368668 30 C 4.985233 7.535814 7.631965 7.028698 7.982169 31 C 8.197731 10.693188 11.302273 10.584114 11.548466 32 H 7.360167 6.738852 5.279055 4.630367 3.695600 33 H 7.417535 7.311997 2.681656 4.964220 4.653023 34 H 2.934846 2.588891 4.472313 2.436834 2.758656 35 H 6.173373 2.683119 4.499247 6.012229 6.312861 36 H 3.746029 5.608855 3.088047 3.329357 4.065824 37 H 2.444979 6.542022 8.104420 5.261912 6.109638 38 H 4.422632 8.091723 9.417736 7.191963 8.108474 39 H 6.775681 9.925146 11.156938 9.470573 10.413582 40 H 7.129393 9.154718 9.004808 9.037164 9.974843 41 H 4.921700 7.098972 6.709301 6.585194 7.511235 42 H 5.273815 6.513180 2.260237 3.356489 3.552824 43 H 4.718875 6.960421 3.799045 2.588045 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616555 6.142316 0.000000 10 N 15.685357 14.231593 13.667627 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815399 15.418378 12 C 1.321871 2.198724 1.341240 7.191558 14.597070 13 C 3.609427 2.431936 1.454778 4.897537 12.343176 14 C 4.488326 2.867607 2.438336 3.775516 11.377345 15 C 4.920704 3.702446 3.267603 3.605455 10.987177 16 C 5.561560 4.195169 4.197733 4.017257 11.127041 17 C 6.137023 5.131212 5.121689 4.814061 11.366347 18 C 6.382980 5.788924 5.479122 5.081119 11.230678 19 C 5.594181 5.257304 4.679319 5.042617 11.460178 20 C 4.696084 4.176215 3.468324 4.537821 11.505031 21 C 5.778298 4.326978 3.755865 2.409768 9.955302 22 C 7.086854 5.391577 5.042476 1.300380 8.874982 23 C 9.194618 7.252162 7.177536 2.308080 7.765983 24 C 9.303399 7.563166 7.249568 1.377761 6.863454 25 C 10.631011 8.975583 8.576607 2.459708 5.388456 26 C 11.808604 10.034609 9.740166 3.741300 4.831502 27 C 13.043616 11.336927 10.975917 4.879894 3.508956 28 C 13.217001 11.684067 11.179748 5.072738 2.596025 29 C 12.186426 10.799156 10.191797 4.226260 3.509489 30 C 10.858125 9.424807 8.850828 2.840424 4.833001 31 C 14.578865 13.092916 12.552495 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570247 16.176780 33 H 2.152620 3.226325 2.129031 7.332854 14.510755 34 H 5.896217 4.207660 4.476578 4.108944 11.209528 35 H 7.424187 6.873126 6.558875 5.486150 10.942534 36 H 6.020606 4.873110 4.030343 2.567512 9.719339 37 H 10.054172 8.029584 8.069867 3.351359 7.730144 38 H 11.848018 9.945580 9.786084 4.095850 5.635113 39 H 13.955092 12.176424 11.879938 5.845411 3.488080 40 H 12.507345 11.277442 10.570512 4.860660 3.489045 41 H 10.080360 8.798058 8.124227 2.466763 5.651413 42 H 3.931693 3.305277 2.069824 4.942956 12.127860 43 H 4.146696 2.794010 2.086120 5.117244 12.439597 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060383 3.622117 1.516442 0.000000 15 C 4.639588 4.124008 2.681372 1.558979 0.000000 16 C 5.038926 5.058939 3.891799 2.586688 1.482521 17 C 5.741060 5.744818 4.982674 3.820428 2.455131 18 C 6.290695 5.863798 5.295754 4.364615 2.818145 19 C 5.728215 4.914953 4.479236 3.863548 2.420392 20 C 4.797757 3.855403 3.152172 2.664904 1.472724 21 C 5.476496 4.791351 2.596610 1.470540 1.576498 22 C 6.613602 6.176334 3.880154 2.616507 2.672594 23 C 8.507807 8.406012 6.081574 4.784516 4.870059 24 C 8.800162 8.378478 6.033404 4.829404 4.727097 25 C 10.200041 9.648554 7.311290 6.184449 5.969982 26 C 11.284429 10.870035 8.489012 7.328777 7.190628 27 C 12.577292 12.062446 9.693900 8.580507 8.369456 28 C 12.886578 12.165956 9.871602 8.846077 8.513307 29 C 11.959499 11.097359 8.888212 7.934188 7.521161 30 C 10.593850 9.792717 7.559968 6.563193 6.186596 31 C 14.286220 13.505084 11.233794 10.244269 9.875960 32 H 1.080321 3.136817 4.463654 4.876407 5.404417 33 H 3.152183 1.080358 2.873084 4.069460 4.440978 34 H 5.143189 5.496504 4.171192 2.767089 2.224958 35 H 7.355667 6.912068 6.324329 5.354476 3.798217 36 H 5.945234 4.882840 2.758697 2.182529 2.210378 37 H 9.280293 9.329207 7.024290 5.723889 5.842382 38 H 11.211072 10.983567 8.586127 7.380696 7.361907 39 H 13.430252 13.002570 10.608936 9.474840 9.309584 40 H 12.390265 11.378768 9.275649 8.418257 7.923446 41 H 9.917767 8.981324 6.849017 5.938956 5.478841 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900252 3.168010 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732627 4.058229 3.631791 2.650238 22 C 3.090794 4.137315 4.655359 4.585753 3.876530 23 C 4.717302 5.573243 6.314637 6.618034 6.136129 24 C 4.828347 5.572120 6.005372 6.185092 5.775189 25 C 6.087109 6.657021 6.902171 7.105842 6.843744 26 C 7.162869 7.720479 8.079654 8.393226 8.150242 27 C 8.370652 8.825265 9.051622 9.365670 9.214147 28 C 8.646596 9.002963 9.003524 9.226753 9.159915 29 C 7.790583 8.121018 7.973795 8.082296 8.028716 30 C 6.477353 6.906823 6.855332 6.938450 6.787332 31 C 10.013403 10.298326 10.215756 10.443253 10.444329 32 H 5.561190 6.184723 6.860851 6.453663 5.634473 33 H 5.549160 6.153415 6.028673 4.910529 3.897415 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375733 3.700085 2.727558 37 H 5.537136 6.335497 7.166599 7.576998 7.139973 38 H 7.215529 7.847098 8.389555 8.767497 8.461541 39 H 9.234944 9.690625 9.989182 10.361344 10.210511 40 H 8.286191 8.528812 8.200481 8.226094 8.248224 41 H 5.925162 6.329716 6.127266 6.074096 5.923735 42 H 4.313665 5.252705 5.269972 4.253006 2.952575 43 H 4.671886 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098633 4.722053 3.021735 2.507080 1.401264 27 C 7.283862 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267449 2.792432 29 C 6.489401 5.518432 4.953963 3.764837 2.422049 30 C 5.127724 4.132240 3.772895 2.485695 1.400650 31 C 8.831538 7.726903 6.621073 5.705512 4.230507 32 H 6.302925 7.329214 9.053118 9.467229 10.897095 33 H 5.004381 6.455929 8.790447 8.600212 9.774269 34 H 2.961719 3.061179 4.264146 4.677279 6.023761 35 H 4.871055 5.274412 6.687663 6.291456 7.003188 36 H 1.085495 2.131791 4.486834 3.912323 4.945767 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293843 4.840724 2.721575 2.734505 2.162378 39 H 8.228643 6.868904 5.067112 4.654258 3.406319 40 H 6.951826 6.156562 5.897188 4.634958 3.406515 41 H 4.471688 3.734284 4.039991 2.676527 2.147024 42 H 2.751395 4.143531 6.477889 6.199787 7.344964 43 H 3.084929 4.113280 6.090407 6.132862 7.408639 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919756 13.240229 13.622344 12.748777 11.372907 33 H 11.053145 12.175985 12.160685 11.019275 9.770204 34 H 6.953208 8.232113 8.680488 7.968011 6.638335 35 H 8.128460 8.984317 8.856086 7.845362 6.853596 36 H 6.264981 7.329790 7.313120 6.227924 4.937232 37 H 2.911321 4.245369 5.282065 5.311283 4.313312 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604387 9.719734 9.744405 8.660251 7.392386 43 H 8.499655 9.715716 9.968790 9.065218 7.750990 31 32 33 34 35 31 C 0.000000 32 H 15.035615 0.000000 33 H 13.451329 4.168234 0.000000 34 H 10.077246 5.535131 6.123596 0.000000 35 H 9.982378 7.894459 7.019759 4.186019 0.000000 36 H 8.632461 6.869215 4.860575 3.972650 5.117557 37 H 6.624295 9.746874 9.768085 4.956045 7.481313 38 H 4.586826 11.772941 11.264010 6.845275 8.501755 39 H 2.673777 14.053727 13.154560 9.015626 9.904651 40 H 2.673985 13.224181 11.203531 8.584168 8.006948 41 H 4.600515 10.744664 8.888636 6.237870 6.164598 42 H 11.052889 5.194037 2.567932 4.798251 6.240313 43 H 11.330577 4.807524 3.518183 4.757832 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614243 2.249141 0.000000 39 H 8.328843 4.697405 2.460372 0.000000 40 H 6.550583 6.333415 4.958905 4.301268 0.000000 41 H 4.134817 4.787087 4.295933 4.958190 2.483075 42 H 2.486737 7.484862 8.832341 10.686567 8.928397 43 H 3.237849 6.969143 8.527055 10.583010 9.506589 41 42 43 41 H 0.000000 42 H 6.577331 0.000000 43 H 7.126964 1.780559 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): 0.3272166 0.0637436 0.0618389 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 2865.8972690347 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000009 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3330 3250. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1949. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2879 1787. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000060 -0.000000195 -0.000001008 2 9 0.000000026 0.000001542 0.000000395 3 9 -0.000000006 0.000001370 0.000000823 4 8 -0.000000179 0.000000740 -0.000000963 5 1 -0.000000215 0.000001404 -0.000001029 6 7 -0.000000285 0.000002720 -0.000000218 7 7 -0.000000354 0.000002019 -0.000000737 8 7 -0.000000216 0.000001614 -0.000000501 9 7 0.000000069 -0.000000639 0.000000116 10 7 0.000000404 -0.000003844 0.000001017 11 6 -0.000000287 0.000002758 -0.000000687 12 6 -0.000000201 0.000002086 -0.000000081 13 6 -0.000000030 0.000001011 -0.000000395 14 6 -0.000000075 0.000000803 -0.000000425 15 6 0.000000043 0.000000973 0.000000185 16 6 -0.000000178 0.000001050 -0.000000038 17 6 -0.000000389 0.000001505 0.000000365 18 6 0.000000043 0.000001282 0.000001159 19 6 -0.000000070 0.000000999 0.000001336 20 6 -0.000000371 0.000001432 0.000000694 21 6 -0.000000024 0.000000300 0.000000037 22 6 0.000000010 -0.000000297 -0.000000337 23 6 0.000000089 -0.000000890 -0.000000831 24 6 0.000000094 -0.000001201 -0.000000469 25 6 0.000000223 -0.000001718 -0.000000076 26 6 0.000000209 -0.000002209 -0.000000306 27 6 0.000000339 -0.000002664 -0.000000092 28 6 0.000000276 -0.000002794 0.000000607 29 6 0.000000224 -0.000002457 0.000000853 30 6 0.000000236 -0.000001773 0.000000563 31 6 0.000000545 -0.000003628 0.000000462 32 1 -0.000000428 0.000002994 -0.000000992 33 1 -0.000000168 0.000001965 0.000000367 34 1 -0.000000144 0.000000946 -0.000000435 35 1 -0.000000045 0.000001111 0.000001463 36 1 0.000000015 0.000000112 0.000000284 37 1 0.000000082 -0.000001051 -0.000001269 38 1 0.000000226 -0.000002061 -0.000000866 39 1 0.000000363 -0.000003064 -0.000000424 40 1 0.000000292 -0.000002525 0.000001244 41 1 0.000000157 -0.000001518 0.000000801 42 1 -0.000000068 0.000000942 0.000000111 43 1 -0.000000172 0.000000849 -0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003844 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000086 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 29 49 DE= -3.91D-11 DEPred=-8.44D-12 R= 4.63D+00 Trust test= 4.63D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 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 0 1 0 Eigenvalues --- 0.00040 0.00190 0.00267 0.00570 0.00920 Eigenvalues --- 0.01171 0.01453 0.01522 0.01653 0.01792 Eigenvalues --- 0.01804 0.01882 0.01903 0.02036 0.02076 Eigenvalues --- 0.02096 0.02145 0.02151 0.02182 0.02186 Eigenvalues --- 0.02192 0.02206 0.02216 0.02229 0.02363 Eigenvalues --- 0.02443 0.02508 0.02547 0.02570 0.02649 Eigenvalues --- 0.03011 0.03545 0.04467 0.05109 0.05703 Eigenvalues --- 0.05880 0.05952 0.06685 0.06804 0.07046 Eigenvalues --- 0.08100 0.08442 0.09144 0.10186 0.12473 Eigenvalues --- 0.13115 0.14326 0.15391 0.15815 0.15951 Eigenvalues --- 0.15978 0.15993 0.16001 0.16007 0.16089 Eigenvalues --- 0.16337 0.17022 0.18759 0.19695 0.21096 Eigenvalues --- 0.22004 0.22299 0.22678 0.22876 0.23850 Eigenvalues --- 0.23997 0.24344 0.24431 0.24678 0.24981 Eigenvalues --- 0.25132 0.25715 0.26083 0.27903 0.28688 Eigenvalues --- 0.29837 0.30130 0.30705 0.32539 0.32805 Eigenvalues --- 0.33235 0.33660 0.34327 0.34860 0.34981 Eigenvalues --- 0.35052 0.35253 0.35281 0.35374 0.35426 Eigenvalues --- 0.35452 0.35468 0.35579 0.35713 0.35948 Eigenvalues --- 0.36080 0.36743 0.39377 0.40515 0.42368 Eigenvalues --- 0.42503 0.44189 0.45684 0.45812 0.46342 Eigenvalues --- 0.46554 0.47767 0.47969 0.49032 0.50230 Eigenvalues --- 0.50876 0.51760 0.51891 0.52631 0.54135 Eigenvalues --- 0.55041 0.56495 0.56869 0.58558 0.61414 Eigenvalues --- 0.64512 0.68291 1.29786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.82937543D-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: 0.00325 0.99675 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 -0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 0.00000 -0.00000 2.06623 R21 2.94604 0.00000 -0.00000 0.00000 0.00000 2.94604 R22 2.77892 0.00000 -0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 0.00000 -0.00000 0.00000 -0.00000 2.80156 R24 2.78305 0.00000 -0.00000 0.00000 -0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 0.00000 2.54439 R27 2.04651 0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 0.00000 -0.00000 0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 0.00000 0.00695 D92 -3.12607 0.00000 0.00000 0.00000 0.00000 -3.12607 D93 3.13518 -0.00000 -0.00000 0.00000 -0.00000 3.13518 D94 -0.00504 -0.00000 -0.00000 0.00000 -0.00000 -0.00504 D95 -0.00548 -0.00000 -0.00000 0.00000 -0.00000 -0.00548 D96 3.13749 0.00000 0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 -0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 0.00000 -0.00000 0.00000 0.00000 -3.14099 D99 3.12956 0.00000 -0.00000 -0.00000 -0.00000 3.12956 D100 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 -0.00000 0.00000 0.00000 -3.14058 D103 3.13611 -0.00000 -0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 -0.00000 -0.00000 0.00000 -0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 -0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 0.00000 0.00000 0.00061 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=-1.629815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618122 5.312593 7.284428 2 9 0 -1.114002 7.942118 3.832613 3 9 0 3.890587 9.618384 3.870320 4 8 0 3.106223 5.627733 4.901543 5 1 0 3.255445 5.388008 3.965265 6 7 0 5.272913 7.439828 0.955624 7 7 0 4.363260 6.039327 2.465103 8 7 0 4.956404 7.080648 3.087592 9 7 0 2.048744 7.544111 8.478210 10 7 0 -0.372918 9.400890 15.457669 11 6 0 4.576217 6.301024 1.188005 12 6 0 5.490153 7.904712 2.173833 13 6 0 4.935427 7.172747 4.539300 14 6 0 3.532496 6.929905 5.061230 15 6 0 2.417079 8.010128 4.922021 16 6 0 1.059369 7.519465 4.584764 17 6 0 0.115828 8.375073 4.148247 18 6 0 0.349394 9.805983 4.257549 19 6 0 1.638398 10.186028 4.202708 20 6 0 2.662339 9.349266 4.360351 21 6 0 3.065462 7.582010 6.293757 22 6 0 2.282562 6.923124 7.359866 23 6 0 0.985110 5.532057 8.862339 24 6 0 1.313414 6.768401 9.347572 25 6 0 0.950693 7.317984 10.667574 26 6 0 0.329348 6.523598 11.640416 27 6 0 -0.014671 7.054611 12.873214 28 6 0 0.265973 8.398114 13.149941 29 6 0 0.891214 9.200904 12.189873 30 6 0 1.229523 8.659360 10.958756 31 6 0 -0.087928 8.953639 14.428304 32 1 0 4.216083 5.648199 0.406202 33 1 0 6.011126 8.812967 2.439977 34 1 0 0.827465 6.468509 4.705277 35 1 0 -0.477397 10.443496 4.565397 36 1 0 3.693260 8.374100 6.689691 37 1 0 0.411229 4.748239 9.334511 38 1 0 0.117337 5.478767 11.441314 39 1 0 -0.494753 6.436562 13.623379 40 1 0 1.106778 10.240135 12.411424 41 1 0 1.713445 9.271407 10.207070 42 1 0 5.320183 8.149272 4.822492 43 1 0 5.578065 6.392574 4.956278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127761 0.000000 3 F 5.946434 5.277992 0.000000 4 O 2.826995 4.930445 4.195705 0.000000 5 H 3.701805 5.062918 4.278844 0.977932 0.000000 6 N 7.611596 7.022965 3.892606 4.852680 4.163902 7 N 5.593730 5.957440 3.873979 2.772325 1.975337 8 N 5.646555 6.176327 2.861597 2.970614 2.555113 9 N 2.567143 5.634087 5.378442 4.193246 5.145053 10 N 9.353089 11.739639 12.348741 11.737671 12.702109 11 C 6.847898 6.485810 4.320855 4.050255 3.207992 12 C 6.915916 6.809391 2.893675 4.278803 3.812735 13 C 4.690459 6.138967 2.742329 2.421626 2.517369 14 C 3.350095 4.911620 2.962164 1.379442 1.911895 15 C 3.673690 3.695939 2.421526 2.480150 2.914404 16 C 3.531385 2.338355 3.596065 2.805104 3.122441 17 C 4.633714 1.341475 3.983952 4.130109 4.337423 18 C 5.564371 2.407507 3.567238 5.047040 5.296137 19 C 5.766089 3.570406 2.346286 4.839518 5.068749 20 C 5.092676 4.064397 1.349499 3.786783 4.024852 21 C 2.868184 4.863622 3.271192 2.399817 3.204936 22 C 1.743842 5.001650 4.693304 2.898242 3.850506 23 C 1.714255 5.959262 7.075318 4.494016 5.399676 24 C 2.543381 6.138789 6.690628 4.927724 5.886102 25 C 3.989076 7.167230 7.754835 6.383602 7.345586 26 C 4.701287 8.065806 9.090352 7.343434 8.292137 27 C 6.077431 9.150337 10.142784 8.678912 9.634458 28 C 6.764096 9.429998 10.036845 9.153039 10.117112 29 C 6.301647 8.686151 8.853558 8.413892 9.368668 30 C 4.985233 7.535812 7.631967 7.028698 7.982169 31 C 8.197730 10.693206 11.302277 10.584112 11.548465 32 H 7.360166 6.738855 5.279056 4.630367 3.695600 33 H 7.417534 7.311994 2.681654 4.964220 4.653023 34 H 2.934843 2.588891 4.472313 2.436835 2.758657 35 H 6.173370 2.683119 4.499247 6.012229 6.312862 36 H 3.746029 5.608856 3.088047 3.329357 4.065824 37 H 2.444979 6.542023 8.104420 5.261911 6.109638 38 H 4.422632 8.091763 9.417738 7.191957 8.108469 39 H 6.775681 9.925183 11.156942 9.470568 10.413579 40 H 7.129393 9.154712 9.004811 9.037166 9.974844 41 H 4.921700 7.098954 6.709302 6.585196 7.511237 42 H 5.273816 6.513179 2.260236 3.356490 3.552824 43 H 4.718876 6.960421 3.799045 2.588045 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616556 6.142315 0.000000 10 N 15.685358 14.231593 13.667625 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815399 15.418379 12 C 1.321871 2.198724 1.341240 7.191557 14.597069 13 C 3.609427 2.431936 1.454778 4.897535 12.343172 14 C 4.488326 2.867607 2.438336 3.775516 11.377344 15 C 4.920704 3.702448 3.267603 3.605457 10.987182 16 C 5.561560 4.195172 4.197733 4.017262 11.127051 17 C 6.137023 5.131215 5.121689 4.814067 11.366362 18 C 6.382980 5.788927 5.479123 5.081126 11.230696 19 C 5.594181 5.257307 4.679320 5.042621 11.460191 20 C 4.696084 4.176218 3.468324 4.537824 11.505039 21 C 5.778297 4.326979 3.755865 2.409768 9.955302 22 C 7.086853 5.391577 5.042476 1.300380 8.874982 23 C 9.194617 7.252162 7.177535 2.308080 7.765982 24 C 9.303399 7.563166 7.249567 1.377761 6.863454 25 C 10.631011 8.975583 8.576606 2.459708 5.388456 26 C 11.808602 10.034606 9.740161 3.741299 4.831501 27 C 13.043615 11.336925 10.975913 4.879893 3.508956 28 C 13.217002 11.684067 11.179747 5.072738 2.596025 29 C 12.186428 10.799159 10.191799 4.226262 3.509489 30 C 10.858127 9.424809 8.850831 2.840425 4.833000 31 C 14.578865 13.092916 12.552494 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570248 16.176782 33 H 2.152620 3.226325 2.129031 7.332852 14.510753 34 H 5.896216 4.207662 4.476578 4.108949 11.209536 35 H 7.424186 6.873129 6.558875 5.486158 10.942556 36 H 6.020605 4.873111 4.030343 2.567511 9.719338 37 H 10.054172 8.029584 8.069866 3.351359 7.730143 38 H 11.848013 9.945575 9.786075 4.095848 5.635113 39 H 13.955090 12.176420 11.879931 5.845409 3.488080 40 H 12.507348 11.277446 10.570517 4.860661 3.489045 41 H 10.080364 8.798063 8.124233 2.466766 5.651412 42 H 3.931693 3.305277 2.069824 4.942955 12.127857 43 H 4.146696 2.794010 2.086120 5.117240 12.439589 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060384 3.622117 1.516442 0.000000 15 C 4.639589 4.124007 2.681372 1.558979 0.000000 16 C 5.038927 5.058937 3.891799 2.586688 1.482521 17 C 5.741061 5.744817 4.982674 3.820428 2.455131 18 C 6.290697 5.863796 5.295754 4.364615 2.818145 19 C 5.728217 4.914952 4.479236 3.863548 2.420392 20 C 4.797758 3.855403 3.152172 2.664904 1.472724 21 C 5.476497 4.791351 2.596610 1.470540 1.576498 22 C 6.613602 6.176333 3.880153 2.616507 2.672594 23 C 8.507806 8.406011 6.081573 4.784515 4.870059 24 C 8.800162 8.378477 6.033402 4.829403 4.727099 25 C 10.200042 9.648553 7.311287 6.184448 5.969985 26 C 11.284429 10.870031 8.489004 7.328774 7.190634 27 C 12.577292 12.062443 9.693892 8.580504 8.369462 28 C 12.886579 12.165955 9.871599 8.846077 8.513311 29 C 11.959501 11.097361 8.888214 7.934190 7.521163 30 C 10.593852 9.792719 7.559971 6.563194 6.186596 31 C 14.286221 13.505083 11.233790 10.244268 9.875965 32 H 1.080321 3.136817 4.463654 4.876407 5.404419 33 H 3.152183 1.080358 2.873084 4.069459 4.440976 34 H 5.143189 5.496503 4.171192 2.767089 2.224958 35 H 7.355669 6.912066 6.324329 5.354476 3.798217 36 H 5.945234 4.882840 2.758697 2.182528 2.210378 37 H 9.280293 9.329207 7.024290 5.723889 5.842381 38 H 11.211069 10.983559 8.586114 7.380691 7.361915 39 H 13.430251 13.002564 10.608926 9.474836 9.309593 40 H 12.390269 11.378772 9.275654 8.418260 7.923446 41 H 9.917770 8.981329 6.849025 5.938960 5.478838 42 H 4.144756 2.665351 1.087123 2.177080 2.908140 43 H 3.900252 3.168010 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058230 3.631791 2.650238 22 C 3.090795 4.137317 4.655361 4.585754 3.876530 23 C 4.717304 5.573245 6.314640 6.618035 6.136129 24 C 4.828351 5.572126 6.005379 6.185096 5.775191 25 C 6.087116 6.657031 6.902182 7.105850 6.843749 26 C 7.162884 7.720502 8.079677 8.393241 8.150251 27 C 8.370667 8.825288 9.051646 9.365687 9.214156 28 C 8.646605 9.002976 9.003538 9.226764 9.159922 29 C 7.790584 8.121020 7.973798 8.082299 8.028718 30 C 6.477352 6.906821 6.855331 6.938450 6.787333 31 C 10.013412 10.298341 10.215772 10.443265 10.444336 32 H 5.561192 6.184726 6.860855 6.453666 5.634475 33 H 5.549158 6.153412 6.028670 4.910527 3.897413 34 H 1.082964 2.109904 3.401139 3.837985 3.432855 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375734 3.700085 2.727558 37 H 5.537136 6.335497 7.166599 7.576998 7.139973 38 H 7.215550 7.847128 8.389585 8.767517 8.461551 39 H 9.234963 9.690654 9.989213 10.361365 10.210523 40 H 8.286188 8.528807 8.200476 8.226091 8.248225 41 H 5.925153 6.329702 6.127251 6.074086 5.923731 42 H 4.313665 5.252705 5.269971 4.253005 2.952574 43 H 4.671886 5.866793 6.283199 5.520792 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098632 4.722052 3.021736 2.507080 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792432 29 C 6.489403 5.518433 4.953962 3.764837 2.422049 30 C 5.127726 4.132241 3.772893 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302925 7.329215 9.053118 9.467230 10.897096 33 H 5.004380 6.455928 8.790446 8.600210 9.774267 34 H 2.961720 3.061180 4.264148 4.677284 6.023767 35 H 4.871055 5.274415 6.687666 6.291464 7.003201 36 H 1.085495 2.131791 4.486834 3.912322 4.945766 37 H 4.931673 3.482992 1.080118 2.212502 2.944769 38 H 6.293840 4.840722 2.721577 2.734505 2.162378 39 H 8.228641 6.868902 5.067112 4.654258 3.406319 40 H 6.951829 6.156564 5.897187 4.634958 3.406515 41 H 4.471691 3.734286 4.039989 2.676527 2.147024 42 H 2.751395 4.143530 6.477888 6.199786 7.344961 43 H 3.084929 4.113278 6.090406 6.132858 7.408633 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919757 13.240230 13.622346 12.748780 11.372908 33 H 11.053139 12.175980 12.160684 11.019277 9.770206 34 H 6.953222 8.232127 8.680496 7.968012 6.638334 35 H 8.128488 8.984347 8.856104 7.845366 6.853595 36 H 6.264977 7.329786 7.313119 6.227927 4.937235 37 H 2.911323 4.245370 5.282064 5.311281 4.313310 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604378 9.719726 9.744402 8.660254 7.392390 43 H 8.499641 9.715702 9.968783 9.065219 7.750992 31 32 33 34 35 31 C 0.000000 32 H 15.035617 0.000000 33 H 13.451328 4.168234 0.000000 34 H 10.077254 5.535132 6.123595 0.000000 35 H 9.982399 7.894462 7.019756 4.186019 0.000000 36 H 8.632460 6.869215 4.860574 3.972651 5.117559 37 H 6.624293 9.746874 9.768084 4.956046 7.481314 38 H 4.586826 11.772941 11.264001 6.845295 8.501793 39 H 2.673777 14.053728 13.154553 9.015644 9.904689 40 H 2.673985 13.224184 11.203536 8.584165 8.006941 41 H 4.600515 10.744666 8.888642 6.237862 6.164580 42 H 11.052885 5.194037 2.567932 4.798251 6.240312 43 H 11.330569 4.807524 3.518184 4.757832 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614235 2.249147 0.000000 39 H 8.328838 4.697407 2.460373 0.000000 40 H 6.550589 6.333412 4.958905 4.301268 0.000000 41 H 4.134825 4.787084 4.295933 4.958191 2.483075 42 H 2.486736 7.484862 8.832327 10.686555 8.928403 43 H 3.237847 6.969143 8.527033 10.582991 9.506595 41 42 43 41 H 0.000000 42 H 6.577341 0.000000 43 H 7.126976 1.780559 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): 0.3272163 0.0637436 0.0618389 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 2865.8970826966 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000026 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1215 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2477 2423. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000056 -0.000000169 -0.000000996 2 9 -0.000000151 0.000001497 0.000000334 3 9 -0.000000107 0.000001431 0.000000867 4 8 -0.000000121 0.000000859 -0.000001050 5 1 -0.000000198 0.000001348 -0.000001044 6 7 -0.000000322 0.000002694 -0.000000245 7 7 -0.000000272 0.000002031 -0.000000841 8 7 -0.000000234 0.000001705 -0.000000347 9 7 0.000000105 -0.000000744 -0.000000035 10 7 0.000000463 -0.000003888 0.000000955 11 6 -0.000000289 0.000002626 -0.000000721 12 6 -0.000000203 0.000002081 -0.000000050 13 6 -0.000000123 0.000000997 -0.000000324 14 6 -0.000000122 0.000000953 -0.000000358 15 6 -0.000000130 0.000000812 0.000000117 16 6 -0.000000076 0.000001128 0.000000023 17 6 -0.000000123 0.000001354 0.000000451 18 6 -0.000000081 0.000001229 0.000001174 19 6 -0.000000073 0.000001300 0.000001224 20 6 -0.000000134 0.000001150 0.000000750 21 6 -0.000000027 0.000000289 0.000000033 22 6 0.000000070 -0.000000201 -0.000000304 23 6 0.000000106 -0.000000927 -0.000000868 24 6 0.000000065 -0.000001105 -0.000000363 25 6 0.000000210 -0.000001720 -0.000000055 26 6 0.000000201 -0.000002168 -0.000000388 27 6 0.000000306 -0.000002691 -0.000000122 28 6 0.000000331 -0.000002816 0.000000498 29 6 0.000000293 -0.000002455 0.000000843 30 6 0.000000254 -0.000001842 0.000000557 31 6 0.000000436 -0.000003517 0.000000720 32 1 -0.000000396 0.000002994 -0.000001008 33 1 -0.000000213 0.000002002 0.000000374 34 1 -0.000000147 0.000001054 -0.000000449 35 1 -0.000000053 0.000001144 0.000001454 36 1 -0.000000031 0.000000085 0.000000281 37 1 0.000000050 -0.000001081 -0.000001233 38 1 0.000000172 -0.000002058 -0.000000885 39 1 0.000000310 -0.000003059 -0.000000410 40 1 0.000000334 -0.000002534 0.000001278 41 1 0.000000198 -0.000001525 0.000000798 42 1 -0.000000078 0.000000903 0.000000101 43 1 -0.000000145 0.000000835 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003888 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000025 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 29 50 DE= 2.96D-11 DEPred=-1.63D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 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 0 1 0 Eigenvalues --- 0.00038 0.00197 0.00258 0.00611 0.00874 Eigenvalues --- 0.01180 0.01434 0.01525 0.01656 0.01793 Eigenvalues --- 0.01801 0.01882 0.01906 0.02040 0.02077 Eigenvalues --- 0.02097 0.02144 0.02151 0.02180 0.02187 Eigenvalues --- 0.02192 0.02206 0.02217 0.02228 0.02363 Eigenvalues --- 0.02441 0.02509 0.02551 0.02572 0.02627 Eigenvalues --- 0.03001 0.03551 0.04492 0.05138 0.05732 Eigenvalues --- 0.05826 0.05978 0.06711 0.06786 0.07066 Eigenvalues --- 0.08098 0.08454 0.09167 0.10234 0.12493 Eigenvalues --- 0.13156 0.14453 0.15290 0.15816 0.15943 Eigenvalues --- 0.15980 0.15992 0.16001 0.16007 0.16090 Eigenvalues --- 0.16310 0.17007 0.18781 0.19788 0.21014 Eigenvalues --- 0.22005 0.22272 0.22731 0.22881 0.23841 Eigenvalues --- 0.23999 0.24359 0.24473 0.24686 0.24980 Eigenvalues --- 0.25123 0.25748 0.26120 0.27839 0.28711 Eigenvalues --- 0.29853 0.30208 0.30812 0.32443 0.32876 Eigenvalues --- 0.33045 0.33524 0.34330 0.34819 0.34980 Eigenvalues --- 0.35046 0.35250 0.35286 0.35374 0.35424 Eigenvalues --- 0.35445 0.35468 0.35584 0.35714 0.35947 Eigenvalues --- 0.36083 0.36571 0.39299 0.40536 0.42400 Eigenvalues --- 0.42500 0.44353 0.45735 0.45848 0.46458 Eigenvalues --- 0.46563 0.47797 0.48004 0.49194 0.50250 Eigenvalues --- 0.50981 0.51776 0.51898 0.52681 0.54182 Eigenvalues --- 0.55109 0.56390 0.56887 0.58573 0.61299 Eigenvalues --- 0.64512 0.68314 1.29772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.08195578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86246 0.13754 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 -0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 0.00000 0.00000 2.54164 R30 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 0.00000 0.00000 2.51659 R32 2.79248 0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 0.00000 -0.00000 -0.00000 -0.00000 2.58539 R35 2.04113 0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 0.00000 0.00000 0.00000 0.00000 2.78759 R37 2.64801 0.00000 -0.00000 0.00000 0.00000 2.64801 R38 2.64685 0.00000 -0.00000 0.00000 0.00000 2.64685 R39 2.61856 0.00000 -0.00000 -0.00000 -0.00000 2.61856 R40 2.04951 0.00000 -0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 -0.00000 -0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 -0.00000 -0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 -0.00000 0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 0.00000 -0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 0.00000 -0.00000 0.00000 0.00000 1.55344 A2 1.87034 0.00000 -0.00000 -0.00000 -0.00000 1.87034 A3 1.79467 -0.00000 0.00000 -0.00000 -0.00000 1.79467 A4 1.79475 0.00000 0.00000 -0.00000 -0.00000 1.79475 A5 1.91189 -0.00000 -0.00000 0.00000 0.00000 1.91189 A6 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A7 2.27402 0.00000 0.00000 -0.00000 -0.00000 2.27402 A8 1.94955 0.00000 0.00000 -0.00000 0.00000 1.94955 A9 1.99894 0.00000 -0.00000 0.00000 0.00000 1.99894 A10 2.15931 -0.00000 -0.00000 0.00000 0.00000 2.15931 A11 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21673 -0.00000 -0.00000 -0.00000 -0.00000 2.21673 A14 2.14194 -0.00000 -0.00000 0.00000 0.00000 2.14194 A15 1.92480 -0.00000 -0.00000 -0.00000 -0.00000 1.92480 A16 1.88779 -0.00000 0.00000 -0.00000 -0.00000 1.88779 A17 1.90383 0.00000 -0.00000 0.00000 0.00000 1.90383 A18 1.96234 0.00000 0.00000 0.00000 0.00000 1.96234 A19 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A20 1.91090 -0.00000 0.00000 0.00000 0.00000 1.91090 A21 1.97927 -0.00000 -0.00000 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2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A41 2.06166 0.00000 -0.00000 0.00000 0.00000 2.06166 A42 2.13119 -0.00000 -0.00000 0.00000 0.00000 2.13119 A43 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A44 2.18367 0.00000 0.00000 0.00000 0.00000 2.18367 A45 2.03266 0.00000 0.00000 0.00000 0.00000 2.03266 A46 2.13050 -0.00000 -0.00000 -0.00000 -0.00000 2.13050 A47 1.93594 0.00000 -0.00000 -0.00000 -0.00000 1.93593 A48 1.94832 -0.00000 0.00000 0.00000 0.00000 1.94832 A49 1.99295 -0.00000 -0.00000 0.00000 -0.00000 1.99295 A50 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A51 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A52 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.10096 0.00000 -0.00000 -0.00000 -0.00000 2.10096 A54 2.25007 0.00000 0.00000 0.00000 0.00000 2.25007 A55 1.99662 -0.00000 -0.00000 0.00000 0.00000 1.99662 A56 2.07843 -0.00000 -0.00000 -0.00000 -0.00000 2.07843 A57 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A58 2.11656 0.00000 0.00000 0.00000 0.00000 2.11656 A59 2.08734 0.00000 0.00000 -0.00000 -0.00000 2.08734 A60 2.07928 -0.00000 -0.00000 0.00000 -0.00000 2.07928 A61 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A62 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A63 2.07598 0.00000 -0.00000 0.00000 0.00000 2.07598 A64 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A65 2.10262 -0.00000 -0.00000 0.00000 0.00000 2.10262 A66 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A67 2.09970 0.00000 -0.00000 0.00000 -0.00000 2.09970 A68 2.09098 -0.00000 0.00000 0.00000 0.00000 2.09098 A69 2.09250 0.00000 0.00000 -0.00000 0.00000 2.09250 A70 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A71 2.09284 -0.00000 -0.00000 0.00000 -0.00000 2.09284 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 2.10591 -0.00000 0.00000 -0.00000 -0.00000 2.10591 A74 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A75 2.09932 0.00000 -0.00000 0.00000 0.00000 2.09932 A76 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A77 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-2.47345 -0.00000 -0.00000 -0.00000 -0.00000 -2.47346 D56 0.52560 0.00000 -0.00000 0.00000 0.00000 0.52560 D57 1.24221 0.00000 -0.00000 -0.00000 -0.00000 1.24221 D58 -2.04192 0.00000 0.00000 0.00000 0.00000 -2.04192 D59 -0.20288 -0.00000 -0.00000 -0.00000 -0.00000 -0.20288 D60 -2.55640 0.00000 0.00000 0.00000 0.00000 -2.55640 D61 2.32291 -0.00000 -0.00000 -0.00000 -0.00000 2.32291 D62 -0.03062 -0.00000 -0.00000 0.00000 0.00000 -0.03061 D63 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D64 -0.20872 -0.00000 -0.00000 -0.00000 -0.00000 -0.20872 D65 -0.02157 -0.00000 -0.00000 -0.00000 -0.00000 -0.02157 D66 2.91803 -0.00000 -0.00000 -0.00000 -0.00000 2.91802 D67 -2.83055 0.00000 0.00000 -0.00000 -0.00000 -2.83055 D68 0.51542 -0.00000 0.00000 -0.00000 -0.00000 0.51542 D69 0.50887 0.00000 0.00000 0.00000 0.00000 0.50887 D70 -2.42834 0.00000 0.00000 0.00000 0.00000 -2.42834 D71 -0.27323 -0.00000 -0.00000 0.00000 0.00000 -0.27323 D72 2.64857 0.00000 -0.00000 0.00000 0.00000 2.64857 D73 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0.00000 -0.00000 -0.00000 -0.00000 0.00695 D92 -3.12607 -0.00000 -0.00000 -0.00000 -0.00000 -3.12607 D93 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D94 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D95 -0.00548 -0.00000 0.00000 -0.00000 -0.00000 -0.00548 D96 3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 0.00000 0.00000 0.00000 0.00000 3.12956 D100 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.875647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618155 5.312576 7.284440 2 9 0 -1.113998 7.942122 3.832647 3 9 0 3.890594 9.618382 3.870328 4 8 0 3.106230 5.627726 4.901541 5 1 0 3.255438 5.388008 3.965259 6 7 0 5.272894 7.439842 0.955613 7 7 0 4.363231 6.039342 2.465088 8 7 0 4.956397 7.080649 3.087581 9 7 0 2.048758 7.544103 8.478212 10 7 0 -0.372966 9.400914 15.457640 11 6 0 4.576182 6.301047 1.187990 12 6 0 5.490151 7.904712 2.173824 13 6 0 4.935433 7.172738 4.539290 14 6 0 3.532506 6.929897 5.061229 15 6 0 2.417089 8.010122 4.922030 16 6 0 1.059377 7.519463 4.584780 17 6 0 0.115834 8.375074 4.148273 18 6 0 0.349403 9.805983 4.257579 19 6 0 1.638407 10.186026 4.202731 20 6 0 2.662348 9.349262 4.360363 21 6 0 3.065480 7.581999 6.293762 22 6 0 2.282584 6.923112 7.359872 23 6 0 0.985138 5.532043 8.862349 24 6 0 1.313431 6.768393 9.347575 25 6 0 0.950698 7.317982 10.667572 26 6 0 0.329348 6.523600 11.640413 27 6 0 -0.014684 7.054619 12.873206 28 6 0 0.265952 8.398125 13.149927 29 6 0 0.891198 9.200911 12.189859 30 6 0 1.229520 8.659360 10.958749 31 6 0 -0.087963 8.953656 14.428282 32 1 0 4.216031 5.648234 0.406184 33 1 0 6.011141 8.812957 2.439971 34 1 0 0.827472 6.468507 4.705293 35 1 0 -0.477385 10.443496 4.565435 36 1 0 3.693281 8.374088 6.689694 37 1 0 0.411260 4.748224 9.334523 38 1 0 0.117341 5.478766 11.441316 39 1 0 -0.494771 6.436572 13.623370 40 1 0 1.106755 10.240144 12.411406 41 1 0 1.713446 9.271405 10.207062 42 1 0 5.320195 8.149259 4.822485 43 1 0 5.578071 6.392559 4.956257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127773 0.000000 3 F 5.946436 5.277993 0.000000 4 O 2.826995 4.930445 4.195707 0.000000 5 H 3.701804 5.062911 4.278843 0.977932 0.000000 6 N 7.611599 7.022962 3.892602 4.852684 4.163907 7 N 5.593728 5.957418 3.873966 2.772324 1.975337 8 N 5.646554 6.176322 2.861593 2.970615 2.555116 9 N 2.567143 5.634068 5.378437 4.193247 5.145052 10 N 9.353089 11.739578 12.348726 11.737674 12.702109 11 C 6.847898 6.485791 4.320843 4.050256 3.207994 12 C 6.915918 6.809397 2.893679 4.278806 3.812740 13 C 4.690457 6.138967 2.742330 2.421625 2.517370 14 C 3.350095 4.911620 2.962165 1.379442 1.911894 15 C 3.673695 3.695938 2.421526 2.480150 2.914399 16 C 3.531394 2.338355 3.596066 2.805104 3.122434 17 C 4.633725 1.341475 3.983953 4.130109 4.337416 18 C 5.564380 2.407507 3.567238 5.047040 5.296131 19 C 5.766096 3.570406 2.346286 4.839518 5.068744 20 C 5.092681 4.064397 1.349499 3.786784 4.024848 21 C 2.868184 4.863622 3.271191 2.399817 3.204935 22 C 1.743842 5.001647 4.693302 2.898243 3.850505 23 C 1.714255 5.959258 7.075317 4.494017 5.399676 24 C 2.543381 6.138770 6.690623 4.927725 5.886101 25 C 3.989076 7.167198 7.754827 6.383604 7.345585 26 C 4.701287 8.065772 9.090345 7.343437 8.292139 27 C 6.077432 9.150293 10.142775 8.678916 9.634459 28 C 6.764096 9.429948 10.036833 9.153041 10.117112 29 C 6.301646 8.686101 8.853544 8.413893 9.368666 30 C 4.985233 7.535771 7.631955 7.028700 7.982167 31 C 8.197730 10.693149 11.302263 10.584114 11.548464 32 H 7.360165 6.738826 5.279041 4.630368 3.695601 33 H 7.417539 7.312011 2.681670 4.964225 4.653029 34 H 2.934853 2.588891 4.472314 2.436835 2.758650 35 H 6.173380 2.683119 4.499247 6.012229 6.312855 36 H 3.746028 5.608854 3.088045 3.329357 4.065824 37 H 2.444979 6.542021 8.104419 5.261912 6.109637 38 H 4.422632 8.091734 9.417734 7.191962 8.108472 39 H 6.775681 9.925139 11.156933 9.470573 10.413581 40 H 7.129392 9.154658 9.004796 9.037166 9.974842 41 H 4.921700 7.098916 6.709289 6.585196 7.511233 42 H 5.273813 6.513182 2.260240 3.356489 3.552825 43 H 4.718871 6.960420 3.799046 2.588042 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616551 6.142317 0.000000 10 N 15.685354 14.231590 13.667631 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815395 15.418371 12 C 1.321871 2.198724 1.341240 7.191560 14.597074 13 C 3.609427 2.431936 1.454778 4.897541 12.343187 14 C 4.488327 2.867602 2.438336 3.775517 11.377346 15 C 4.920701 3.702433 3.267600 3.605450 10.987165 16 C 5.561557 4.195153 4.197729 4.017249 11.127019 17 C 6.137019 5.131193 5.121685 4.814051 11.366313 18 C 6.382974 5.788905 5.479118 5.081108 11.230640 19 C 5.594175 5.257287 4.679315 5.042607 11.460149 20 C 4.696079 4.176200 3.468320 4.537816 11.505015 21 C 5.778297 4.326973 3.755864 2.409768 9.955302 22 C 7.086854 5.391573 5.042477 1.300380 8.874982 23 C 9.194619 7.252159 7.177536 2.308080 7.765982 24 C 9.303399 7.563163 7.249569 1.377761 6.863454 25 C 10.631010 8.975580 8.576609 2.459708 5.388456 26 C 11.808603 10.034606 9.740166 3.741299 4.831502 27 C 13.043615 11.336924 10.975919 4.879894 3.508956 28 C 13.216999 11.684064 11.179751 5.072738 2.596025 29 C 12.186423 10.799153 10.191802 4.226261 3.509488 30 C 10.858123 9.424803 8.850832 2.840425 4.833000 31 C 14.578862 13.092913 12.552499 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570240 16.176768 33 H 2.152619 3.226325 2.129031 7.332859 14.510763 34 H 5.896216 4.207647 4.476576 4.108938 11.209507 35 H 7.424181 6.873107 6.558870 5.486137 10.942487 36 H 6.020604 4.873106 4.030343 2.567514 9.719343 37 H 10.054174 8.029582 8.069867 3.351359 7.730143 38 H 11.848017 9.945577 9.786081 4.095848 5.635114 39 H 13.955091 12.176421 11.879938 5.845410 3.488081 40 H 12.507342 11.277439 10.570519 4.860661 3.489044 41 H 10.080358 8.798055 8.124233 2.466765 5.651412 42 H 3.931693 3.305276 2.069823 4.942960 12.127872 43 H 4.146696 2.794015 2.086120 5.117252 12.439618 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060381 3.622119 1.516442 0.000000 15 C 4.639577 4.124010 2.681372 1.558979 0.000000 16 C 5.038913 5.058942 3.891799 2.586688 1.482521 17 C 5.741043 5.744822 4.982674 3.820428 2.455131 18 C 6.290677 5.863801 5.295754 4.364615 2.818145 19 C 5.728198 4.914956 4.479237 3.863548 2.420392 20 C 4.797742 3.855406 3.152172 2.664904 1.472724 21 C 5.476492 4.791353 2.596611 1.470540 1.576499 22 C 6.613599 6.176336 3.880155 2.616507 2.672593 23 C 8.507805 8.406014 6.081575 4.784516 4.870059 24 C 8.800159 8.378480 6.033407 4.829404 4.727093 25 C 10.200037 9.648556 7.311296 6.184450 5.969976 26 C 11.284427 10.870036 8.489014 7.328777 7.190625 27 C 12.577289 12.062448 9.693904 8.580507 8.369451 28 C 12.886573 12.165959 9.871611 8.846078 8.513297 29 C 11.959492 11.097363 8.888224 7.934190 7.521148 30 C 10.593843 9.792721 7.559980 6.563195 6.186583 31 C 14.286214 13.505088 11.233804 10.244270 9.875949 32 H 1.080321 3.136817 4.463654 4.876403 5.404402 33 H 3.152182 1.080358 2.873083 4.069464 4.440987 34 H 5.143179 5.496508 4.171192 2.767089 2.224958 35 H 7.355648 6.912071 6.324329 5.354476 3.798217 36 H 5.945230 4.882841 2.758699 2.182529 2.210378 37 H 9.280292 9.329210 7.024291 5.723889 5.842381 38 H 11.211071 10.983566 8.586123 7.380694 7.361908 39 H 13.430250 13.002571 10.608938 9.474840 9.309582 40 H 12.390257 11.378774 9.275665 8.418260 7.923429 41 H 9.917759 8.981330 6.849033 5.938959 5.478824 42 H 4.144755 2.665351 1.087123 2.177080 2.908143 43 H 3.900255 3.168007 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090793 4.137314 4.655357 4.585751 3.876529 23 C 4.717302 5.573242 6.314636 6.618033 6.136128 24 C 4.828340 5.572110 6.005362 6.185083 5.775184 25 C 6.087097 6.657004 6.902153 7.105828 6.843736 26 C 7.162865 7.720474 8.079647 8.393219 8.150239 27 C 8.370644 8.825253 9.051607 9.365659 9.214140 28 C 8.646578 9.002935 9.003493 9.226730 9.159902 29 C 7.790557 8.120979 7.973752 8.082264 8.028698 30 C 6.477329 6.906787 6.855292 6.938421 6.787316 31 C 10.013382 10.298295 10.215721 10.443227 10.444314 32 H 5.561171 6.184698 6.860825 6.453639 5.634453 33 H 5.549171 6.153428 6.028687 4.910544 3.897428 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375731 3.700083 2.727557 37 H 5.537136 6.335496 7.166597 7.576996 7.139973 38 H 7.215535 7.847106 8.389561 8.767500 8.461542 39 H 9.234941 9.690619 9.989174 10.361337 10.210507 40 H 8.286158 8.528762 8.200425 8.226052 8.248201 41 H 5.925130 6.329668 6.127213 6.074056 5.923712 42 H 4.313667 5.252707 5.269974 4.253009 2.952578 43 H 4.671885 5.866791 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098632 4.722052 3.021736 2.507080 1.401264 27 C 7.283861 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792432 29 C 6.489402 5.518432 4.953962 3.764837 2.422049 30 C 5.127725 4.132241 3.772894 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302918 7.329209 9.053115 9.467223 10.897088 33 H 5.004386 6.455934 8.790452 8.600217 9.774275 34 H 2.961720 3.061178 4.264146 4.677273 6.023750 35 H 4.871054 5.274410 6.687661 6.291444 7.003166 36 H 1.085495 2.131791 4.486835 3.912324 4.945769 37 H 4.931673 3.482992 1.080118 2.212502 2.944770 38 H 6.293841 4.840723 2.721577 2.734505 2.162378 39 H 8.228642 6.868903 5.067112 4.654258 3.406319 40 H 6.951828 6.156563 5.897187 4.634958 3.406515 41 H 4.471690 3.734286 4.039989 2.676527 2.147024 42 H 2.751396 4.143532 6.477889 6.199791 7.344969 43 H 3.084931 4.113282 6.090409 6.132870 7.408651 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919751 13.240222 13.622334 12.748765 11.372895 33 H 11.053148 12.175989 12.160693 11.019285 9.770214 34 H 6.953205 8.232105 8.680471 7.967988 6.638313 35 H 8.128451 8.984299 8.856048 7.845309 6.853548 36 H 6.264981 7.329791 7.313124 6.227931 4.937239 37 H 2.911323 4.245370 5.282064 5.311281 4.313310 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604387 9.719737 9.744414 8.660265 7.392399 43 H 8.499660 9.715725 9.968808 9.065243 7.751013 31 32 33 34 35 31 C 0.000000 32 H 15.035604 0.000000 33 H 13.451337 4.168234 0.000000 34 H 10.077227 5.535116 6.123606 0.000000 35 H 9.982335 7.894432 7.019774 4.186018 0.000000 36 H 8.632465 6.869209 4.860579 3.972650 5.117556 37 H 6.624293 9.746872 9.768089 4.956044 7.481311 38 H 4.586826 11.772939 11.264010 6.845282 8.501763 39 H 2.673777 14.053723 13.154562 9.015623 9.904642 40 H 2.673985 13.224166 11.203543 8.584138 8.006879 41 H 4.600514 10.744650 8.888649 6.237841 6.164535 42 H 11.052899 5.194036 2.567932 4.798253 6.240315 43 H 11.330597 4.807529 3.518177 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614238 2.249146 0.000000 39 H 8.328842 4.697406 2.460373 0.000000 40 H 6.550593 6.333412 4.958905 4.301268 0.000000 41 H 4.134829 4.787084 4.295933 4.958191 2.483075 42 H 2.486738 7.484863 8.832336 10.686567 8.928416 43 H 3.237853 6.969145 8.527050 10.583015 9.506620 41 42 43 41 H 0.000000 42 H 6.577350 0.000000 43 H 7.126994 1.780559 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): 0.3272175 0.0637438 0.0618389 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 2865.8979936297 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000031 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1794 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1951 62. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000059 -0.000000200 -0.000001035 2 9 -0.000000114 0.000001503 0.000000328 3 9 -0.000000153 0.000001326 0.000000858 4 8 -0.000000176 0.000000939 -0.000000965 5 1 -0.000000182 0.000001352 -0.000001070 6 7 -0.000000297 0.000002694 -0.000000208 7 7 -0.000000194 0.000002007 -0.000000922 8 7 -0.000000214 0.000001806 -0.000000303 9 7 0.000000045 -0.000000756 0.000000044 10 7 0.000000537 -0.000003975 0.000000978 11 6 -0.000000349 0.000002476 -0.000000717 12 6 -0.000000296 0.000002181 -0.000000026 13 6 -0.000000132 0.000001068 -0.000000363 14 6 -0.000000101 0.000000784 -0.000000409 15 6 -0.000000019 0.000000940 0.000000212 16 6 -0.000000188 0.000001129 0.000000040 17 6 -0.000000196 0.000001269 0.000000471 18 6 -0.000000065 0.000001257 0.000001073 19 6 -0.000000059 0.000001278 0.000001184 20 6 -0.000000045 0.000001215 0.000000877 21 6 -0.000000042 0.000000288 -0.000000070 22 6 -0.000000027 -0.000000179 -0.000000341 23 6 0.000000031 -0.000000759 -0.000000937 24 6 0.000000120 -0.000001149 -0.000000243 25 6 0.000000159 -0.000001723 -0.000000064 26 6 0.000000287 -0.000002101 -0.000000533 27 6 0.000000262 -0.000002911 -0.000000190 28 6 0.000000377 -0.000002943 0.000000378 29 6 0.000000414 -0.000002308 0.000000653 30 6 0.000000190 -0.000001986 0.000000491 31 6 0.000000288 -0.000003246 0.000001035 32 1 -0.000000327 0.000002951 -0.000001023 33 1 -0.000000224 0.000002017 0.000000382 34 1 -0.000000127 0.000001020 -0.000000452 35 1 -0.000000076 0.000001158 0.000001471 36 1 0.000000034 0.000000068 0.000000297 37 1 0.000000077 -0.000001082 -0.000001229 38 1 0.000000187 -0.000002046 -0.000000852 39 1 0.000000318 -0.000003069 -0.000000353 40 1 0.000000349 -0.000002510 0.000001324 41 1 0.000000202 -0.000001515 0.000000826 42 1 -0.000000108 0.000000909 0.000000110 43 1 -0.000000107 0.000000824 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003975 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000065 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 29 51 DE= -5.46D-12 DEPred=-1.88D-12 R= 2.91D+00 Trust test= 2.91D+00 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 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 0 1 0 Eigenvalues --- 0.00037 0.00188 0.00266 0.00593 0.00896 Eigenvalues --- 0.01118 0.01441 0.01526 0.01667 0.01793 Eigenvalues --- 0.01805 0.01879 0.01911 0.02059 0.02077 Eigenvalues --- 0.02100 0.02144 0.02151 0.02177 0.02186 Eigenvalues --- 0.02204 0.02208 0.02221 0.02230 0.02349 Eigenvalues --- 0.02456 0.02509 0.02549 0.02575 0.02632 Eigenvalues --- 0.02999 0.03564 0.04489 0.05142 0.05732 Eigenvalues --- 0.05863 0.05975 0.06702 0.06800 0.07071 Eigenvalues --- 0.08077 0.08439 0.09158 0.10282 0.12502 Eigenvalues --- 0.13029 0.14544 0.15307 0.15817 0.15946 Eigenvalues --- 0.15989 0.15992 0.16001 0.16007 0.16089 Eigenvalues --- 0.16362 0.17018 0.18809 0.19770 0.21013 Eigenvalues --- 0.22003 0.22287 0.22739 0.22887 0.23838 Eigenvalues --- 0.23991 0.24358 0.24440 0.24686 0.24979 Eigenvalues --- 0.25139 0.25780 0.26099 0.27849 0.28650 Eigenvalues --- 0.29886 0.30050 0.30651 0.32428 0.32837 Eigenvalues --- 0.33279 0.33684 0.34323 0.34797 0.34980 Eigenvalues --- 0.35052 0.35251 0.35286 0.35377 0.35428 Eigenvalues --- 0.35457 0.35468 0.35573 0.35713 0.35948 Eigenvalues --- 0.36085 0.36773 0.39173 0.40578 0.42475 Eigenvalues --- 0.42507 0.43989 0.45722 0.45858 0.46467 Eigenvalues --- 0.46578 0.47835 0.47996 0.49023 0.50185 Eigenvalues --- 0.50935 0.51765 0.51858 0.52661 0.54170 Eigenvalues --- 0.54977 0.56388 0.56867 0.58551 0.61392 Eigenvalues --- 0.64521 0.68488 1.29818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-9.41804919D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.54252 0.45748 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 -0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 0.00000 -0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 -0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 -0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 -0.00000 -0.00000 2.51659 R32 2.79248 0.00000 -0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58539 -0.00000 0.00000 -0.00000 -0.00000 2.58539 R35 2.04113 -0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78759 -0.00000 -0.00000 -0.00000 -0.00000 2.78759 R37 2.64801 -0.00000 -0.00000 -0.00000 -0.00000 2.64801 R38 2.64685 -0.00000 -0.00000 -0.00000 -0.00000 2.64685 R39 2.61856 0.00000 0.00000 0.00000 0.00000 2.61856 R40 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R42 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R43 2.64368 0.00000 0.00000 0.00000 0.00000 2.64368 R44 2.71757 0.00000 0.00000 0.00000 0.00000 2.71757 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 -0.00000 -0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 -0.00000 0.00000 0.00000 0.00000 1.87034 A3 1.79467 0.00000 0.00000 0.00000 0.00000 1.79467 A4 1.79475 0.00000 0.00000 0.00000 0.00000 1.79475 A5 1.91189 -0.00000 -0.00000 -0.00000 -0.00000 1.91189 A6 2.09725 -0.00000 -0.00000 -0.00000 -0.00000 2.09724 A7 2.27402 0.00000 0.00000 0.00000 0.00000 2.27403 A8 1.94955 0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99894 -0.00000 -0.00000 -0.00000 -0.00000 1.99894 A10 2.15931 0.00000 -0.00000 -0.00000 -0.00000 2.15931 A11 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A12 1.92450 -0.00000 -0.00000 0.00000 0.00000 1.92450 A13 2.21673 0.00000 0.00000 0.00000 0.00000 2.21673 A14 2.14194 -0.00000 -0.00000 -0.00000 -0.00000 2.14194 A15 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A16 1.88779 0.00000 0.00000 0.00000 0.00000 1.88779 A17 1.90383 -0.00000 -0.00000 -0.00000 -0.00000 1.90382 A18 1.96234 -0.00000 -0.00000 -0.00000 -0.00000 1.96234 A19 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A20 1.91090 0.00000 -0.00000 -0.00000 -0.00000 1.91090 A21 1.97927 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 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 0.000039 0.000004 NO Predicted change in Energy=-3.075233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618110 5.312600 7.284424 2 9 0 -1.114007 7.942103 3.832597 3 9 0 3.890574 9.618390 3.870315 4 8 0 3.106225 5.627738 4.901544 5 1 0 3.255458 5.388008 3.965269 6 7 0 5.272924 7.439823 0.955629 7 7 0 4.363283 6.039318 2.465112 8 7 0 4.956408 7.080653 3.087598 9 7 0 2.048737 7.544115 8.478208 10 7 0 -0.372889 9.400880 15.457684 11 6 0 4.576243 6.301010 1.188013 12 6 0 5.490150 7.904718 2.173836 13 6 0 4.935423 7.172758 4.539305 14 6 0 3.532492 6.929912 5.061230 15 6 0 2.417071 8.010129 4.922014 16 6 0 1.059364 7.519460 4.584754 17 6 0 0.115820 8.375063 4.148233 18 6 0 0.349380 9.805974 4.257534 19 6 0 1.638382 10.186025 4.202695 20 6 0 2.662326 9.349267 4.360342 21 6 0 3.065451 7.582018 6.293754 22 6 0 2.282552 6.923131 7.359863 23 6 0 0.985101 5.532062 8.862336 24 6 0 1.313408 6.768405 9.347570 25 6 0 0.950692 7.317986 10.667575 26 6 0 0.329323 6.523606 11.640407 27 6 0 -0.014688 7.054616 12.873209 28 6 0 0.265986 8.398110 13.149950 29 6 0 0.891249 9.200894 12.189890 30 6 0 1.229551 8.659352 10.958771 31 6 0 -0.087906 8.953631 14.428316 32 1 0 4.216123 5.648175 0.406212 33 1 0 6.011108 8.812983 2.439977 34 1 0 0.827464 6.468503 4.705268 35 1 0 -0.477415 10.443484 4.565379 36 1 0 3.693244 8.374111 6.689688 37 1 0 0.411222 4.748244 9.334508 38 1 0 0.117286 5.478782 11.441295 39 1 0 -0.494788 6.436572 13.623367 40 1 0 1.106837 10.240118 12.411452 41 1 0 1.713490 9.271395 10.207091 42 1 0 5.320173 8.149287 4.822495 43 1 0 5.578064 6.392591 4.956289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127753 0.000000 3 F 5.946433 5.277991 0.000000 4 O 2.826998 4.930445 4.195705 0.000000 5 H 3.701808 5.062926 4.278846 0.977932 0.000000 6 N 7.611596 7.022970 3.892613 4.852678 4.163898 7 N 5.593734 5.957458 3.873991 2.772326 1.975336 8 N 5.646556 6.176330 2.861601 2.970613 2.555110 9 N 2.567143 5.634097 5.378445 4.193246 5.145055 10 N 9.353090 11.739673 12.348747 11.737671 12.702111 11 C 6.847900 6.485827 4.320867 4.050254 3.207990 12 C 6.915915 6.809389 2.893675 4.278800 3.812730 13 C 4.690462 6.138968 2.742330 2.421626 2.517367 14 C 3.350097 4.911620 2.962164 1.379442 1.911895 15 C 3.673688 3.695939 2.421526 2.480150 2.914408 16 C 3.531380 2.338355 3.596065 2.805104 3.122448 17 C 4.633708 1.341475 3.983952 4.130109 4.337430 18 C 5.564365 2.407507 3.567238 5.047039 5.296143 19 C 5.766085 3.570406 2.346286 4.839518 5.068754 20 C 5.092674 4.064396 1.349499 3.786783 4.024856 21 C 2.868184 4.863622 3.271192 2.399818 3.204938 22 C 1.743842 5.001652 4.693304 2.898243 3.850508 23 C 1.714255 5.959263 7.075318 4.494018 5.399679 24 C 2.543381 6.138798 6.690630 4.927725 5.886104 25 C 3.989076 7.167246 7.754838 6.383602 7.345588 26 C 4.701287 8.065806 9.090354 7.343435 8.292140 27 C 6.077431 9.150344 10.142787 8.678913 9.634461 28 C 6.764097 9.430025 10.036849 9.153039 10.117115 29 C 6.301647 8.686193 8.853564 8.413891 9.368670 30 C 4.985233 7.535851 7.631973 7.028697 7.982171 31 C 8.197731 10.693237 11.302283 10.584112 11.548467 32 H 7.360169 6.738880 5.279071 4.630367 3.695599 33 H 7.417532 7.311982 2.681643 4.964216 4.653018 34 H 2.934839 2.588892 4.472313 2.436834 2.758663 35 H 6.173363 2.683119 4.499247 6.012229 6.312869 36 H 3.746030 5.608855 3.088047 3.329357 4.065824 37 H 2.444979 6.542024 8.104421 5.261913 6.109640 38 H 4.422631 8.091744 9.417739 7.191960 8.108473 39 H 6.775680 9.925181 11.156944 9.470570 10.413581 40 H 7.129394 9.154768 9.004819 9.037164 9.974846 41 H 4.921701 7.099009 6.709310 6.585194 7.511238 42 H 5.273818 6.513178 2.260235 3.356490 3.552822 43 H 4.718880 6.960423 3.799045 2.588047 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185075 6.616560 6.142315 0.000000 10 N 15.685360 14.231596 13.667622 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815404 15.418385 12 C 1.321871 2.198724 1.341240 7.191556 14.597066 13 C 3.609427 2.431935 1.454778 4.897532 12.343164 14 C 4.488326 2.867612 2.438336 3.775516 11.377343 15 C 4.920707 3.702459 3.267605 3.605462 10.987192 16 C 5.561563 4.195186 4.197736 4.017269 11.127070 17 C 6.137028 5.131232 5.121693 4.814076 11.366389 18 C 6.382987 5.788945 5.479127 5.081134 11.230723 19 C 5.594189 5.257324 4.679324 5.042628 11.460211 20 C 4.696090 4.176232 3.468328 4.537829 11.505050 21 C 5.778299 4.326984 3.755866 2.409768 9.955302 22 C 7.086854 5.391582 5.042477 1.300380 8.874982 23 C 9.194617 7.252165 7.177535 2.308080 7.765983 24 C 9.303400 7.563170 7.249566 1.377761 6.863454 25 C 10.631012 8.975587 8.576604 2.459708 5.388456 26 C 11.808604 10.034610 9.740162 3.741300 4.831502 27 C 13.043617 11.336928 10.975913 4.879894 3.508956 28 C 13.217004 11.684070 11.179744 5.072738 2.596025 29 C 12.186430 10.799162 10.191794 4.226260 3.509489 30 C 10.858129 9.424812 8.850826 2.840424 4.833001 31 C 14.578868 13.092919 12.552491 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570255 16.176793 33 H 2.152620 3.226325 2.129031 7.332847 14.510745 34 H 5.896216 4.207673 4.476579 4.108957 11.209555 35 H 7.424194 6.873147 6.558880 5.486166 10.942589 36 H 6.020607 4.873115 4.030344 2.567509 9.719333 37 H 10.054171 8.029587 8.069866 3.351358 7.730145 38 H 11.848016 9.945580 9.786080 4.095850 5.635113 39 H 13.955092 12.176424 11.879933 5.845411 3.488080 40 H 12.507350 11.277448 10.570510 4.860660 3.489045 41 H 10.080366 8.798066 8.124226 2.466763 5.651413 42 H 3.931694 3.305277 2.069824 4.942951 12.127847 43 H 4.146696 2.794004 2.086119 5.117233 12.439571 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060386 3.622115 1.516442 0.000000 15 C 4.639599 4.124005 2.681372 1.558979 0.000000 16 C 5.038939 5.058935 3.891800 2.586688 1.482521 17 C 5.741078 5.744815 4.982675 3.820428 2.455131 18 C 6.290716 5.863795 5.295754 4.364615 2.818145 19 C 5.728235 4.914951 4.479237 3.863548 2.420392 20 C 4.797772 3.855401 3.152172 2.664904 1.472724 21 C 5.476501 4.791350 2.596610 1.470540 1.576498 22 C 6.613606 6.176332 3.880153 2.616507 2.672596 23 C 8.507809 8.406010 6.081572 4.784516 4.870060 24 C 8.800166 8.378476 6.033400 4.829403 4.727103 25 C 10.200046 9.648551 7.311283 6.184448 5.969991 26 C 11.284432 10.870031 8.489005 7.328775 7.190636 27 C 12.577296 12.062442 9.693891 8.580505 8.369466 28 C 12.886585 12.165952 9.871592 8.846076 8.513320 29 C 11.959507 11.097356 8.888202 7.934187 7.521175 30 C 10.593858 9.792715 7.559959 6.563192 6.186608 31 C 14.286227 13.505081 11.233782 10.244268 9.875974 32 H 1.080321 3.136817 4.463654 4.876411 5.404432 33 H 3.152183 1.080358 2.873084 4.069455 4.440967 34 H 5.143197 5.496499 4.171192 2.767089 2.224958 35 H 7.355688 6.912065 6.324329 5.354476 3.798217 36 H 5.945238 4.882840 2.758696 2.182528 2.210378 37 H 9.280295 9.329205 7.024289 5.723890 5.842382 38 H 11.211073 10.983562 8.586120 7.380694 7.361912 39 H 13.430255 13.002565 10.608927 9.474838 9.309594 40 H 12.390276 11.378766 9.275638 8.418256 7.923461 41 H 9.917777 8.981323 6.849009 5.938956 5.478855 42 H 4.144757 2.665352 1.087123 2.177079 2.908139 43 H 3.900248 3.168013 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058228 3.631791 2.650238 22 C 3.090797 4.137318 4.655362 4.585755 3.876531 23 C 4.717305 5.573246 6.314639 6.618036 6.136130 24 C 4.828358 5.572134 6.005385 6.185101 5.775195 25 C 6.087126 6.657044 6.902195 7.105860 6.843755 26 C 7.162885 7.720502 8.079676 8.393242 8.150252 27 C 8.370672 8.825294 9.051651 9.365692 9.214160 28 C 8.646620 9.002998 9.003560 9.226781 9.159932 29 C 7.790608 8.121055 7.973834 8.082326 8.028733 30 C 6.477376 6.906854 6.855364 6.938475 6.787348 31 C 10.013430 10.298366 10.215797 10.443284 10.444347 32 H 5.561210 6.184750 6.860880 6.453690 5.634493 33 H 5.549148 6.153400 6.028657 4.910514 3.897402 34 H 1.082964 2.109905 3.401139 3.837986 3.432855 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375733 3.700085 2.727558 37 H 5.537137 6.335498 7.166599 7.576998 7.139973 38 H 7.215541 7.847114 8.389571 8.767509 8.461547 39 H 9.234963 9.690652 9.989210 10.361364 10.210523 40 H 8.286219 8.528853 8.200525 8.226127 8.248244 41 H 5.925186 6.329748 6.127300 6.074123 5.923751 42 H 4.313664 5.252704 5.269969 4.253004 2.952573 43 H 4.671887 5.866793 6.283199 5.520792 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098633 4.722053 3.021735 2.507080 1.401264 27 C 7.283861 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267449 2.792432 29 C 6.489401 5.518432 4.953963 3.764837 2.422049 30 C 5.127724 4.132241 3.772895 2.485695 1.400650 31 C 8.831538 7.726903 6.621073 5.705512 4.230507 32 H 6.302932 7.329220 9.053122 9.467236 10.897104 33 H 5.004375 6.455924 8.790443 8.600206 9.774262 34 H 2.961720 3.061183 4.264151 4.677291 6.023778 35 H 4.871054 5.274414 6.687664 6.291471 7.003215 36 H 1.085495 2.131790 4.486834 3.912321 4.945763 37 H 4.931673 3.482992 1.080118 2.212501 2.944770 38 H 6.293843 4.840724 2.721575 2.734505 2.162378 39 H 8.228643 6.868903 5.067112 4.654258 3.406319 40 H 6.951826 6.156562 5.897189 4.634958 3.406515 41 H 4.471688 3.734285 4.039991 2.676527 2.147024 42 H 2.751394 4.143529 6.477888 6.199783 7.344957 43 H 3.084927 4.113276 6.090404 6.132853 7.408624 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919762 13.240236 13.622356 12.748791 11.372919 33 H 11.053137 12.175977 12.160677 11.019267 9.770197 34 H 6.953225 8.232133 8.680512 7.968036 6.638357 35 H 8.128487 8.984352 8.856131 7.845409 6.853635 36 H 6.264978 7.329786 7.313115 6.227919 4.937227 37 H 2.911321 4.245369 5.282065 5.311283 4.313312 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604380 9.719725 9.744394 8.660240 7.392377 43 H 8.499640 9.715697 9.968769 9.065196 7.750971 31 32 33 34 35 31 C 0.000000 32 H 15.035627 0.000000 33 H 13.451320 4.168234 0.000000 34 H 10.077272 5.535145 6.123585 0.000000 35 H 9.982429 7.894489 7.019743 4.186019 0.000000 36 H 8.632456 6.869221 4.860571 3.972651 5.117557 37 H 6.624295 9.746878 9.768080 4.956048 7.481312 38 H 4.586826 11.772944 11.264003 6.845288 8.501774 39 H 2.673778 14.053733 13.154551 9.015645 9.904685 40 H 2.673985 13.224197 11.203522 8.584195 8.007001 41 H 4.600515 10.744679 8.888629 6.237892 6.164639 42 H 11.052877 5.194038 2.567932 4.798250 6.240310 43 H 11.330553 4.807519 3.518189 4.757833 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560005 0.000000 38 H 6.614241 2.249141 0.000000 39 H 8.328840 4.697405 2.460372 0.000000 40 H 6.550578 6.333415 4.958905 4.301268 0.000000 41 H 4.134812 4.787087 4.295933 4.958190 2.483075 42 H 2.486736 7.484862 8.832335 10.686557 8.928385 43 H 3.237845 6.969142 8.527042 10.582991 9.506566 41 42 43 41 H 0.000000 42 H 6.577322 0.000000 43 H 7.126946 1.780559 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): 0.3272155 0.0637435 0.0618389 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 2865.8963501190 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000030 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1794. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2341 1829. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1794. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1786 1277. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000020 -0.000000075 -0.000001066 2 9 -0.000000150 0.000001484 0.000000343 3 9 -0.000000113 0.000001371 0.000000853 4 8 -0.000000142 0.000000795 -0.000000872 5 1 -0.000000223 0.000001356 -0.000001108 6 7 -0.000000328 0.000002665 -0.000000176 7 7 -0.000000314 0.000002008 -0.000000635 8 7 -0.000000248 0.000001558 -0.000000591 9 7 0.000000113 -0.000000662 0.000000006 10 7 0.000000434 -0.000003882 0.000000953 11 6 -0.000000234 0.000002822 -0.000000786 12 6 -0.000000213 0.000002163 0.000000008 13 6 -0.000000063 0.000001010 -0.000000341 14 6 -0.000000065 0.000000899 -0.000000354 15 6 -0.000000230 0.000001006 0.000000167 16 6 -0.000000034 0.000001014 -0.000000004 17 6 -0.000000116 0.000001507 0.000000444 18 6 -0.000000154 0.000001255 0.000001119 19 6 -0.000000073 0.000001122 0.000001326 20 6 -0.000000089 0.000001243 0.000000715 21 6 -0.000000042 0.000000219 0.000000030 22 6 0.000000029 -0.000000317 -0.000000364 23 6 0.000000049 -0.000000991 -0.000000788 24 6 0.000000130 -0.000001107 -0.000000500 25 6 0.000000214 -0.000001697 -0.000000057 26 6 0.000000146 -0.000002211 -0.000000237 27 6 0.000000313 -0.000002710 -0.000000148 28 6 0.000000313 -0.000002811 0.000000506 29 6 0.000000262 -0.000002482 0.000000846 30 6 0.000000271 -0.000001731 0.000000579 31 6 0.000000490 -0.000003539 0.000000646 32 1 -0.000000416 0.000002975 -0.000000978 33 1 -0.000000183 0.000001962 0.000000342 34 1 -0.000000154 0.000001053 -0.000000441 35 1 -0.000000040 0.000001130 0.000001452 36 1 -0.000000016 0.000000083 0.000000247 37 1 0.000000060 -0.000001092 -0.000001260 38 1 0.000000199 -0.000002067 -0.000000891 39 1 0.000000337 -0.000003050 -0.000000416 40 1 0.000000314 -0.000002528 0.000001265 41 1 0.000000180 -0.000001527 0.000000803 42 1 -0.000000070 0.000000917 0.000000080 43 1 -0.000000164 0.000000862 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003882 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000051 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 29 52 DE= -1.73D-11 DEPred=-3.08D-11 R= 5.62D-01 Trust test= 5.62D-01 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00037 0.00190 0.00255 0.00622 0.00884 Eigenvalues --- 0.01149 0.01449 0.01527 0.01661 0.01794 Eigenvalues --- 0.01813 0.01877 0.01913 0.02051 0.02077 Eigenvalues --- 0.02099 0.02145 0.02151 0.02178 0.02186 Eigenvalues --- 0.02204 0.02207 0.02219 0.02232 0.02355 Eigenvalues --- 0.02446 0.02509 0.02551 0.02575 0.02651 Eigenvalues --- 0.03008 0.03564 0.04509 0.05149 0.05728 Eigenvalues --- 0.05873 0.05963 0.06702 0.06810 0.07087 Eigenvalues --- 0.08094 0.08458 0.09142 0.10238 0.12497 Eigenvalues --- 0.13123 0.14361 0.15319 0.15818 0.15941 Eigenvalues --- 0.15987 0.15993 0.16001 0.16007 0.16089 Eigenvalues --- 0.16326 0.17012 0.18816 0.19756 0.21031 Eigenvalues --- 0.22001 0.22329 0.22693 0.22876 0.23843 Eigenvalues --- 0.23992 0.24329 0.24430 0.24692 0.24979 Eigenvalues --- 0.25158 0.25749 0.26078 0.27866 0.28628 Eigenvalues --- 0.29845 0.30121 0.30621 0.32393 0.32853 Eigenvalues --- 0.33273 0.33673 0.34322 0.34854 0.34981 Eigenvalues --- 0.35050 0.35256 0.35287 0.35378 0.35431 Eigenvalues --- 0.35463 0.35469 0.35571 0.35714 0.35948 Eigenvalues --- 0.36085 0.36786 0.39196 0.40571 0.42460 Eigenvalues --- 0.42505 0.43996 0.45719 0.45849 0.46294 Eigenvalues --- 0.46578 0.47730 0.47926 0.48948 0.50120 Eigenvalues --- 0.50937 0.51835 0.51889 0.52645 0.54171 Eigenvalues --- 0.55005 0.56388 0.56865 0.58573 0.61429 Eigenvalues --- 0.64513 0.68478 1.29782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-5.15404134D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.70871715D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 -0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 -0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 -0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 0.00000 0.00000 0.00000 2.51659 R32 2.79248 -0.00000 0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 0.00000 0.00000 -0.00000 -0.00000 2.58539 R35 2.04113 -0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78759 0.00000 0.00000 -0.00000 -0.00000 2.78759 R37 2.64801 0.00000 0.00000 -0.00000 -0.00000 2.64801 R38 2.64685 0.00000 0.00000 0.00000 0.00000 2.64685 R39 2.61856 -0.00000 0.00000 0.00000 0.00000 2.61856 R40 2.04951 0.00000 0.00000 0.00000 0.00000 2.04952 R41 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 -0.00000 0.00000 0.00000 0.00000 2.64368 R44 2.71757 -0.00000 0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 A1 1.55344 0.00000 0.00000 0.00000 0.00000 1.55344 A2 1.87034 -0.00000 0.00000 -0.00000 -0.00000 1.87034 A3 1.79467 -0.00000 0.00000 0.00000 0.00000 1.79467 A4 1.79475 -0.00000 0.00000 -0.00000 -0.00000 1.79475 A5 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A6 2.09724 -0.00000 0.00000 0.00000 0.00000 2.09725 A7 2.27403 -0.00000 0.00000 -0.00000 -0.00000 2.27402 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99894 0.00000 0.00000 0.00000 0.00000 1.99894 A10 2.15931 0.00000 0.00000 0.00000 0.00000 2.15931 A11 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21673 -0.00000 0.00000 -0.00000 -0.00000 2.21673 A14 2.14194 0.00000 0.00000 0.00000 0.00000 2.14194 A15 1.92480 -0.00000 0.00000 -0.00000 -0.00000 1.92480 A16 1.88779 -0.00000 0.00000 -0.00000 -0.00000 1.88779 A17 1.90382 0.00000 0.00000 0.00000 0.00000 1.90383 A18 1.96234 0.00000 0.00000 0.00000 0.00000 1.96234 A19 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A20 1.91090 -0.00000 0.00000 0.00000 0.00000 1.91090 A21 1.97927 -0.00000 0.00000 -0.00000 -0.00000 1.97927 A22 2.00717 0.00000 0.00000 -0.00000 -0.00000 2.00717 A23 2.00148 -0.00000 0.00000 -0.00000 -0.00000 2.00148 A24 2.11791 0.00000 0.00000 0.00000 0.00000 2.11792 A25 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A26 2.03335 -0.00000 0.00000 -0.00000 -0.00000 2.03335 A27 2.14713 0.00000 0.00000 -0.00000 -0.00000 2.14713 A28 1.94625 -0.00000 0.00000 0.00000 0.00000 1.94625 A29 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A30 2.10631 0.00000 0.00000 -0.00000 -0.00000 2.10631 A31 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A32 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A33 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A34 2.11021 -0.00000 0.00000 -0.00000 -0.00000 2.11021 A35 2.07440 0.00000 0.00000 0.00000 0.00000 2.07440 A36 2.08110 0.00000 0.00000 0.00000 0.00000 2.08110 A37 2.01416 -0.00000 0.00000 -0.00000 -0.00000 2.01416 A38 2.06650 0.00000 0.00000 0.00000 0.00000 2.06650 A39 2.18219 0.00000 0.00000 -0.00000 -0.00000 2.18219 A40 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A41 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 A42 2.13119 0.00000 0.00000 0.00000 0.00000 2.13119 A43 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A44 2.18367 -0.00000 0.00000 0.00000 0.00000 2.18367 A45 2.03266 0.00000 0.00000 0.00000 0.00000 2.03266 A46 2.13050 -0.00000 0.00000 -0.00000 -0.00000 2.13050 A47 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A48 1.94832 0.00000 0.00000 0.00000 0.00000 1.94832 A49 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A50 2.19254 -0.00000 0.00000 0.00000 0.00000 2.19254 A51 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A52 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.10095 0.00000 0.00000 0.00000 0.00000 2.10096 A54 2.25007 0.00000 0.00000 -0.00000 -0.00000 2.25007 A55 1.99661 0.00000 0.00000 0.00000 0.00000 1.99662 A56 2.07843 -0.00000 0.00000 0.00000 0.00000 2.07843 A57 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20811 A58 2.11656 0.00000 0.00000 -0.00000 -0.00000 2.11656 A59 2.08734 -0.00000 0.00000 -0.00000 -0.00000 2.08734 A60 2.07928 -0.00000 0.00000 0.00000 0.00000 2.07928 A61 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A62 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A63 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A64 2.08724 0.00000 0.00000 -0.00000 -0.00000 2.08724 A65 2.10262 -0.00000 0.00000 0.00000 0.00000 2.10262 A66 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A67 2.09969 0.00000 0.00000 0.00000 0.00000 2.09970 A68 2.09098 -0.00000 0.00000 -0.00000 -0.00000 2.09098 A69 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A70 2.08765 0.00000 0.00000 -0.00000 -0.00000 2.08765 A71 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 2.10591 -0.00000 0.00000 -0.00000 -0.00000 2.10591 A74 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A75 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A76 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00908 -0.00000 0.00000 -0.00000 -0.00000 0.00907 D2 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D3 -0.01021 0.00000 0.00000 0.00000 0.00000 -0.01021 D4 3.12743 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0.00002 1.22036 D23 2.30030 0.00000 0.00000 0.00002 0.00002 2.30032 D24 0.14784 0.00000 0.00000 0.00002 0.00002 0.14786 D25 -1.92928 -0.00000 0.00000 0.00002 0.00002 -1.92926 D26 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D27 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D28 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D29 -3.13761 0.00000 0.00000 0.00001 0.00001 -3.13760 D30 1.20424 0.00000 0.00000 0.00001 0.00001 1.20425 D31 -1.29874 0.00000 0.00000 0.00001 0.00001 -1.29872 D32 -2.60250 0.00000 0.00000 0.00001 0.00001 -2.60249 D33 -2.97051 0.00000 0.00000 0.00001 0.00001 -2.97050 D34 0.80970 0.00000 0.00000 0.00001 0.00001 0.80971 D35 -0.49406 0.00000 0.00000 0.00001 0.00001 -0.49405 D36 -0.86790 0.00000 0.00000 0.00001 0.00001 -0.86789 D37 2.91231 0.00000 0.00000 0.00001 0.00001 2.91232 D38 1.60855 0.00000 0.00000 0.00001 0.00001 1.60856 D39 -0.04122 -0.00000 0.00000 -0.00000 -0.00000 -0.04122 D40 -2.56092 -0.00000 0.00000 -0.00000 -0.00000 -2.56092 D41 2.45235 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-0.00000 -0.00000 -0.20288 D60 -2.55640 0.00000 0.00000 -0.00000 -0.00000 -2.55640 D61 2.32291 0.00000 0.00000 -0.00000 -0.00000 2.32291 D62 -0.03062 0.00000 0.00000 0.00000 0.00000 -0.03061 D63 3.13487 0.00000 0.00000 -0.00000 -0.00000 3.13487 D64 -0.20872 -0.00000 0.00000 -0.00000 -0.00000 -0.20872 D65 -0.02157 -0.00000 0.00000 -0.00000 -0.00000 -0.02157 D66 2.91803 -0.00000 0.00000 -0.00000 -0.00000 2.91802 D67 -2.83055 -0.00000 0.00000 -0.00000 -0.00000 -2.83055 D68 0.51542 -0.00000 0.00000 -0.00000 -0.00000 0.51542 D69 0.50887 0.00000 0.00000 -0.00000 -0.00000 0.50887 D70 -2.42834 0.00000 0.00000 0.00000 0.00000 -2.42834 D71 -0.27324 0.00000 0.00000 0.00000 0.00000 -0.27323 D72 2.64857 0.00000 0.00000 0.00000 0.00000 2.64857 D73 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 D74 -0.25356 -0.00000 0.00000 -0.00000 -0.00000 -0.25356 D75 -0.12378 0.00000 0.00000 0.00001 0.00001 -0.12377 D76 3.00471 0.00000 0.00000 0.00001 0.00001 3.00472 D77 1.19502 0.00000 0.00000 0.00001 0.00001 1.19503 D78 -1.95967 0.00000 0.00000 0.00001 0.00001 -1.95966 D79 -2.73951 0.00000 0.00000 0.00001 0.00001 -2.73950 D80 0.38898 0.00000 0.00000 0.00001 0.00001 0.38898 D81 0.00978 -0.00000 0.00000 0.00000 0.00000 0.00978 D82 -3.13941 -0.00000 0.00000 -0.00001 -0.00001 -3.13942 D83 -3.12743 0.00000 0.00000 0.00002 0.00002 -3.12741 D84 0.00656 -0.00000 0.00000 0.00001 0.00001 0.00657 D85 -3.02176 0.00000 0.00000 0.00012 0.00012 -3.02164 D86 0.12078 0.00000 0.00000 0.00012 0.00012 0.12090 D87 0.12775 0.00000 0.00000 0.00013 0.00013 0.12788 D88 -3.01289 0.00000 0.00000 0.00013 0.00013 -3.01276 D89 -3.13370 0.00000 0.00000 0.00001 0.00001 -3.13369 D90 0.01647 0.00000 0.00000 0.00002 0.00002 0.01648 D91 0.00695 0.00000 0.00000 0.00001 0.00001 0.00695 D92 -3.12607 -0.00000 0.00000 0.00001 0.00001 -3.12606 D93 3.13518 -0.00000 0.00000 -0.00001 -0.00001 3.13518 D94 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D95 -0.00548 -0.00000 0.00000 -0.00001 -0.00001 -0.00549 D96 3.13749 0.00000 0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12956 0.00000 0.00000 -0.00001 -0.00001 3.12955 D100 -0.00786 0.00000 0.00000 -0.00001 -0.00001 -0.00786 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 -0.00001 -0.00001 3.13610 D104 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13958 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000466 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-2.974224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618101 5.312593 7.284423 2 9 0 -1.113988 7.942168 3.832611 3 9 0 3.890622 9.618375 3.870341 4 8 0 3.106205 5.627726 4.901537 5 1 0 3.255414 5.388008 3.965255 6 7 0 5.272916 7.439827 0.955627 7 7 0 4.363222 6.039336 2.465091 8 7 0 4.956400 7.080632 3.087591 9 7 0 2.048749 7.544102 8.478212 10 7 0 -0.372942 9.400896 15.457657 11 6 0 4.576186 6.301041 1.187995 12 6 0 5.490173 7.904689 2.173841 13 6 0 4.935428 7.172716 4.539300 14 6 0 3.532494 6.929892 5.061230 15 6 0 2.417091 8.010129 4.922025 16 6 0 1.059376 7.519485 4.584764 17 6 0 0.115846 8.375107 4.148249 18 6 0 0.349429 9.806013 4.257559 19 6 0 1.638438 10.186043 4.202723 20 6 0 2.662369 9.349267 4.360363 21 6 0 3.065468 7.581997 6.293761 22 6 0 2.282560 6.923116 7.359866 23 6 0 0.985092 5.532059 8.862336 24 6 0 1.313412 6.768397 9.347572 25 6 0 0.950693 7.317981 10.667574 26 6 0 0.329447 6.523566 11.640456 27 6 0 -0.014578 7.054581 12.873252 28 6 0 0.265962 8.398115 13.149936 29 6 0 0.891106 9.200933 12.189829 30 6 0 1.229422 8.659386 10.958715 31 6 0 -0.087945 8.953641 14.428296 32 1 0 4.216030 5.648237 0.406185 33 1 0 6.011174 8.812926 2.439994 34 1 0 0.827458 6.468531 4.705272 35 1 0 -0.477354 10.443534 4.565409 36 1 0 3.693275 8.374078 6.689697 37 1 0 0.411193 4.748251 9.334502 38 1 0 0.117525 5.478710 11.441388 39 1 0 -0.494582 6.436510 13.623449 40 1 0 1.106590 10.240188 12.411348 41 1 0 1.713270 9.271455 10.206998 42 1 0 5.320200 8.149232 4.822501 43 1 0 5.578054 6.392529 4.956269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127766 0.000000 3 F 5.946433 5.277993 0.000000 4 O 2.826997 4.930444 4.195707 0.000000 5 H 3.701805 5.062905 4.278843 0.977932 0.000000 6 N 7.611601 7.022957 3.892604 4.852685 4.163909 7 N 5.593730 5.957409 3.873964 2.772325 1.975338 8 N 5.646557 6.176318 2.861593 2.970616 2.555117 9 N 2.567143 5.634091 5.378437 4.193247 5.145052 10 N 9.353087 11.739623 12.348732 11.737673 12.702108 11 C 6.847900 6.485782 4.320842 4.050258 3.207996 12 C 6.915921 6.809395 2.893682 4.278808 3.812742 13 C 4.690460 6.138965 2.742330 2.421625 2.517371 14 C 3.350096 4.911620 2.962164 1.379442 1.911894 15 C 3.673692 3.695938 2.421526 2.480150 2.914398 16 C 3.531389 2.338355 3.596066 2.805103 3.122430 17 C 4.633719 1.341475 3.983953 4.130108 4.337411 18 C 5.564374 2.407507 3.567238 5.047039 5.296127 19 C 5.766091 3.570406 2.346286 4.839518 5.068741 20 C 5.092677 4.064397 1.349499 3.786784 4.024846 21 C 2.868184 4.863624 3.271189 2.399817 3.204935 22 C 1.743842 5.001654 4.693301 2.898243 3.850505 23 C 1.714256 5.959270 7.075316 4.494018 5.399677 24 C 2.543380 6.138795 6.690623 4.927724 5.886101 25 C 3.989075 7.167233 7.754829 6.383602 7.345584 26 C 4.701287 8.065877 9.090351 7.343428 8.292133 27 C 6.077431 9.150394 10.142782 8.678908 9.634455 28 C 6.764094 9.429990 10.036837 9.153040 10.117111 29 C 6.301644 8.686080 8.853544 8.413898 9.368669 30 C 4.985230 7.535737 7.631952 7.028705 7.982170 31 C 8.197728 10.693193 11.302269 10.584113 11.548464 32 H 7.360167 6.738813 5.279039 4.630369 3.695603 33 H 7.417542 7.312013 2.681675 4.964226 4.653031 34 H 2.934848 2.588891 4.472314 2.436834 2.758646 35 H 6.173373 2.683119 4.499247 6.012229 6.312851 36 H 3.746030 5.608856 3.088040 3.329357 4.065824 37 H 2.444981 6.542025 8.104418 5.261915 6.109640 38 H 4.422632 8.091894 9.417741 7.191945 8.108461 39 H 6.775681 9.925280 11.156943 9.470562 10.413574 40 H 7.129389 9.154594 9.004793 9.037175 9.974847 41 H 4.921696 7.098817 6.709280 6.585207 7.511240 42 H 5.273815 6.513182 2.260240 3.356489 3.552826 43 H 4.718876 6.960418 3.799046 2.588042 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616550 6.142315 0.000000 10 N 15.685356 14.231589 13.667628 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815395 15.418373 12 C 1.321871 2.198724 1.341240 7.191559 14.597073 13 C 3.609427 2.431936 1.454778 4.897536 12.343180 14 C 4.488327 2.867601 2.438336 3.775516 11.377346 15 C 4.920701 3.702429 3.267599 3.605457 10.987177 16 C 5.561556 4.195147 4.197727 4.017264 11.127042 17 C 6.137015 5.131184 5.121681 4.814070 11.366349 18 C 6.382971 5.788897 5.479115 5.081126 11.230679 19 C 5.594173 5.257280 4.679312 5.042620 11.460177 20 C 4.696078 4.176195 3.468318 4.537822 11.505030 21 C 5.778297 4.326971 3.755864 2.409768 9.955303 22 C 7.086854 5.391572 5.042476 1.300380 8.874982 23 C 9.194621 7.252161 7.177537 2.308080 7.765979 24 C 9.303399 7.563162 7.249566 1.377761 6.863453 25 C 10.631010 8.975579 8.576605 2.459708 5.388455 26 C 11.808598 10.034597 9.740149 3.741293 4.831502 27 C 13.043611 11.336916 10.975904 4.879890 3.508956 28 C 13.217000 11.684062 11.179748 5.072739 2.596025 29 C 12.186429 10.799158 10.191811 4.226266 3.509488 30 C 10.858128 9.424809 8.850843 2.840432 4.833000 31 C 14.578864 13.092912 12.552496 6.477327 1.157949 32 H 2.151439 2.100885 3.128872 8.570241 16.176771 33 H 2.152619 3.226325 2.129031 7.332858 14.510762 34 H 5.896215 4.207642 4.476574 4.108952 11.209528 35 H 7.424177 6.873099 6.558867 5.486159 10.942535 36 H 6.020603 4.873104 4.030342 2.567510 9.719342 37 H 10.054178 8.029586 8.069870 3.351359 7.730136 38 H 11.848005 9.945560 9.786051 4.095837 5.635115 39 H 13.955085 12.176410 11.879915 5.845404 3.488081 40 H 12.507352 11.277448 10.570538 4.860669 3.489044 41 H 10.080368 8.798066 8.124257 2.466779 5.651412 42 H 3.931692 3.305276 2.069823 4.942955 12.127864 43 H 4.146695 2.794017 2.086121 5.117245 12.439605 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060381 3.622120 1.516442 0.000000 15 C 4.639575 4.124011 2.681372 1.558979 0.000000 16 C 5.038908 5.058942 3.891798 2.586688 1.482521 17 C 5.741035 5.744821 4.982673 3.820428 2.455131 18 C 6.290669 5.863800 5.295754 4.364615 2.818145 19 C 5.728192 4.914957 4.479237 3.863548 2.420392 20 C 4.797738 3.855407 3.152172 2.664903 1.472724 21 C 5.476491 4.791353 2.596611 1.470540 1.576499 22 C 6.613599 6.176336 3.880154 2.616507 2.672595 23 C 8.507807 8.406015 6.081574 4.784516 4.870061 24 C 8.800159 8.378479 6.033402 4.829403 4.727099 25 C 10.200038 9.648555 7.311289 6.184448 5.969985 26 C 11.284424 10.870023 8.488984 7.328767 7.190649 27 C 12.577287 12.062436 9.693877 8.580499 8.369474 28 C 12.886574 12.165958 9.871604 8.846077 8.513308 29 C 11.959495 11.097373 8.888239 7.934197 7.521144 30 C 10.593847 9.792731 7.559997 6.563202 6.186575 31 C 14.286216 13.505087 11.233797 10.244270 9.875960 32 H 1.080321 3.136817 4.463654 4.876402 5.404399 33 H 3.152182 1.080358 2.873083 4.069466 4.440991 34 H 5.143175 5.496508 4.171191 2.767089 2.224958 35 H 7.355640 6.912070 6.324329 5.354476 3.798217 36 H 5.945228 4.882840 2.758699 2.182528 2.210377 37 H 9.280296 9.329213 7.024293 5.723891 5.842382 38 H 11.211064 10.983540 8.586073 7.380675 7.361941 39 H 13.430247 13.002552 10.608900 9.474827 9.309612 40 H 12.390263 11.378792 9.275695 8.418272 7.923417 41 H 9.917765 8.981351 6.849073 5.938975 5.478799 42 H 4.144755 2.665350 1.087123 2.177080 2.908144 43 H 3.900256 3.168006 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636093 3.732629 4.058230 3.631791 2.650237 22 C 3.090798 4.137320 4.655363 4.585754 3.876530 23 C 4.717309 5.573251 6.314643 6.618037 6.136130 24 C 4.828355 5.572131 6.005381 6.185096 5.775190 25 C 6.087117 6.657033 6.902181 7.105847 6.843746 26 C 7.162921 7.720556 8.079729 8.393274 8.150267 27 C 8.370696 8.825332 9.051687 9.365713 9.214168 28 C 8.646599 9.002969 9.003528 9.226755 9.159915 29 C 7.790546 8.120962 7.973735 8.082252 8.028693 30 C 6.477311 6.906759 6.855263 6.938401 6.787306 31 C 10.013405 10.298330 10.215758 10.443254 10.444329 32 H 5.561165 6.184688 6.860815 6.453632 5.634449 33 H 5.549174 6.153431 6.028691 4.910549 3.897432 34 H 1.082964 2.109904 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375733 3.700083 2.727555 37 H 5.537137 6.335498 7.166598 7.576995 7.139972 38 H 7.215618 7.847229 8.389680 8.767578 8.461581 39 H 9.235012 9.690727 9.989284 10.361411 10.210545 40 H 8.286126 8.528711 8.200371 8.226015 8.248184 41 H 5.925074 6.329585 6.127123 6.073993 5.923680 42 H 4.313668 5.252708 5.269976 4.253010 2.952579 43 H 4.671884 5.866790 6.283199 5.520793 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865410 3.587578 2.539604 1.475131 0.000000 26 C 6.098625 4.722048 3.021739 2.507079 1.401264 27 C 7.283856 5.974240 4.405095 3.778343 2.422012 28 C 7.450532 6.306124 5.207201 4.267447 2.792431 29 C 6.489409 5.518436 4.953956 3.764837 2.422048 30 C 5.127732 4.132245 3.772888 2.485694 1.400650 31 C 8.831539 7.726902 6.621069 5.705510 4.230506 32 H 6.302917 7.329209 9.053117 9.467225 10.897090 33 H 5.004387 6.455934 8.790453 8.600215 9.774272 34 H 2.961721 3.061183 4.264154 4.677288 6.023769 35 H 4.871056 5.274416 6.687669 6.291467 7.003200 36 H 1.085495 2.131791 4.486835 3.912321 4.945766 37 H 4.931673 3.482993 1.080119 2.212501 2.944767 38 H 6.293826 4.840713 2.721586 2.734503 2.162377 39 H 8.228634 6.868898 5.067116 4.654257 3.406319 40 H 6.951838 6.156569 5.897180 4.634957 3.406515 41 H 4.471704 3.734293 4.039981 2.676527 2.147025 42 H 2.751396 4.143530 6.477888 6.199785 7.344961 43 H 3.084932 4.113281 6.090407 6.132861 7.408639 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919755 13.240227 13.622337 12.748766 11.372895 33 H 11.053130 12.175974 12.160691 11.019298 9.770227 34 H 6.953260 8.232155 8.680492 7.967978 6.638296 35 H 8.128552 8.984399 8.856092 7.845287 6.853513 36 H 6.264961 7.329775 7.313121 6.227944 4.937255 37 H 2.911331 4.245373 5.282058 5.311269 4.313299 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147684 1.083428 42 H 8.604355 9.719708 9.744406 8.660281 7.392419 43 H 8.499611 9.715681 9.968795 9.065263 7.751039 31 32 33 34 35 31 C 0.000000 32 H 15.035607 0.000000 33 H 13.451336 4.168234 0.000000 34 H 10.077248 5.535110 6.123609 0.000000 35 H 9.982382 7.894421 7.019778 4.186018 0.000000 36 H 8.632463 6.869207 4.860579 3.972652 5.117558 37 H 6.624287 9.746877 9.768092 4.956048 7.481311 38 H 4.586827 11.772943 11.263978 6.845365 8.501909 39 H 2.673777 14.053729 13.154538 9.015692 9.904778 40 H 2.673985 13.224166 11.203568 8.584109 8.006809 41 H 4.600515 10.744648 8.888677 6.237791 6.164424 42 H 11.052892 5.194036 2.567932 4.798253 6.240317 43 H 11.330584 4.807530 3.518175 4.757829 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614205 2.249173 0.000000 39 H 8.328819 4.697415 2.460374 0.000000 40 H 6.550618 6.333398 4.958905 4.301268 0.000000 41 H 4.134865 4.787069 4.295933 4.958191 2.483075 42 H 2.486738 7.484864 8.832281 10.686524 8.928450 43 H 3.237854 6.969148 8.526969 10.582950 9.506664 41 42 43 41 H 0.000000 42 H 6.577397 0.000000 43 H 7.127056 1.780559 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): 0.3272170 0.0637437 0.0618388 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 2865.8975644668 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000061 0.000053 -0.000035 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2102. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2099 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2102. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3417 2675. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000049 -0.000000249 -0.000001032 2 9 -0.000000129 0.000001511 0.000000343 3 9 -0.000000073 0.000001336 0.000000827 4 8 -0.000000187 0.000000969 -0.000000978 5 1 -0.000000186 0.000001362 -0.000001032 6 7 -0.000000274 0.000002765 -0.000000306 7 7 -0.000000225 0.000001996 -0.000000905 8 7 -0.000000140 0.000001816 -0.000000309 9 7 -0.000000009 -0.000000707 -0.000000010 10 7 0.000000490 -0.000003926 0.000001024 11 6 -0.000000407 0.000002517 -0.000000672 12 6 -0.000000285 0.000002086 -0.000000025 13 6 -0.000000164 0.000001093 -0.000000371 14 6 -0.000000096 0.000000751 -0.000000407 15 6 0.000000046 0.000000918 0.000000206 16 6 -0.000000208 0.000001139 0.000000039 17 6 -0.000000191 0.000001222 0.000000482 18 6 0.000000010 0.000001334 0.000001094 19 6 -0.000000089 0.000001299 0.000001181 20 6 -0.000000181 0.000001194 0.000000897 21 6 -0.000000057 0.000000269 -0.000000135 22 6 -0.000000020 -0.000000166 -0.000000264 23 6 0.000000064 -0.000000805 -0.000000983 24 6 0.000000129 -0.000001119 -0.000000222 25 6 0.000000168 -0.000001715 -0.000000101 26 6 0.000000278 -0.000002157 -0.000000487 27 6 0.000000257 -0.000002705 -0.000000106 28 6 0.000000344 -0.000002886 0.000000472 29 6 0.000000324 -0.000002381 0.000000842 30 6 0.000000203 -0.000001945 0.000000513 31 6 0.000000407 -0.000003416 0.000000708 32 1 -0.000000345 0.000002974 -0.000001012 33 1 -0.000000208 0.000001996 0.000000389 34 1 -0.000000119 0.000001016 -0.000000452 35 1 -0.000000084 0.000001143 0.000001484 36 1 0.000000050 0.000000051 0.000000304 37 1 0.000000083 -0.000001091 -0.000001215 38 1 0.000000167 -0.000002047 -0.000000868 39 1 0.000000300 -0.000003067 -0.000000411 40 1 0.000000379 -0.000002552 0.000001298 41 1 0.000000251 -0.000001527 0.000000820 42 1 -0.000000119 0.000000887 0.000000110 43 1 -0.000000104 0.000000818 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003926 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000038 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 29 53 DE= -1.82D-11 DEPred=-2.97D-11 R= 6.12D-01 Trust test= 6.12D-01 RLast= 2.70D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00052 0.00192 0.00277 0.00604 0.00877 Eigenvalues --- 0.01153 0.01448 0.01531 0.01670 0.01793 Eigenvalues --- 0.01817 0.01881 0.01912 0.02047 0.02077 Eigenvalues --- 0.02098 0.02145 0.02151 0.02181 0.02192 Eigenvalues --- 0.02206 0.02208 0.02219 0.02231 0.02357 Eigenvalues --- 0.02441 0.02511 0.02549 0.02574 0.02658 Eigenvalues --- 0.03021 0.03577 0.04527 0.05198 0.05740 Eigenvalues --- 0.05857 0.05969 0.06709 0.06814 0.07116 Eigenvalues --- 0.08199 0.08477 0.09149 0.10265 0.12536 Eigenvalues --- 0.13070 0.14416 0.15228 0.15817 0.15938 Eigenvalues --- 0.15984 0.15992 0.16001 0.16007 0.16088 Eigenvalues --- 0.16293 0.17028 0.18841 0.20015 0.21000 Eigenvalues --- 0.21999 0.22250 0.22722 0.22883 0.23838 Eigenvalues --- 0.23996 0.24342 0.24445 0.24698 0.24979 Eigenvalues --- 0.25125 0.25747 0.26116 0.27758 0.28662 Eigenvalues --- 0.29866 0.30391 0.30667 0.32319 0.32840 Eigenvalues --- 0.33240 0.33691 0.34335 0.34774 0.34981 Eigenvalues --- 0.35045 0.35259 0.35289 0.35381 0.35430 Eigenvalues --- 0.35452 0.35471 0.35575 0.35713 0.35950 Eigenvalues --- 0.36087 0.36575 0.38972 0.40574 0.42451 Eigenvalues --- 0.42499 0.44215 0.45775 0.45917 0.46372 Eigenvalues --- 0.46574 0.47795 0.47995 0.49024 0.50211 Eigenvalues --- 0.51034 0.51775 0.51920 0.52695 0.54167 Eigenvalues --- 0.55069 0.56402 0.56887 0.58565 0.61362 Eigenvalues --- 0.64512 0.68812 1.29771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.32369735D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.29722 0.70278 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 -0.00000 0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 -0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 -0.00000 -0.00000 0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 0.00000 0.00000 -0.00000 0.00000 2.80156 R24 2.78305 -0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 0.00000 2.74759 R29 2.54164 0.00000 -0.00000 0.00000 -0.00000 2.54164 R30 2.05692 0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 -0.00000 0.00000 -0.00000 2.51659 R32 2.79248 0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 0.00000 0.00000 -0.00000 0.00000 2.05129 R34 2.58539 -0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 -0.00000 0.00000 0.00000 0.00000 2.78759 R37 2.64801 -0.00000 0.00000 0.00000 0.00000 2.64801 R38 2.64685 -0.00000 -0.00000 0.00000 0.00000 2.64685 R39 2.61856 0.00000 -0.00000 -0.00000 -0.00000 2.61856 R40 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R42 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R43 2.64368 0.00000 -0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 0.00000 0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 0.00000 2.04890 R47 2.04738 0.00000 -0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 -0.00000 -0.00000 0.00000 -0.00000 1.55344 A2 1.87034 -0.00000 0.00000 -0.00000 0.00000 1.87034 A3 1.79467 -0.00000 -0.00000 -0.00000 -0.00000 1.79467 A4 1.79475 0.00000 0.00000 -0.00000 -0.00000 1.79475 A5 1.91189 -0.00000 -0.00000 0.00000 -0.00000 1.91189 A6 2.09725 -0.00000 -0.00000 0.00000 -0.00000 2.09725 A7 2.27402 0.00000 0.00000 -0.00000 0.00000 2.27402 A8 1.94955 -0.00000 0.00000 -0.00000 0.00000 1.94955 A9 1.99894 -0.00000 -0.00000 0.00000 0.00000 1.99894 A10 2.15931 -0.00000 -0.00000 0.00000 0.00000 2.15931 A11 2.12493 0.00000 0.00000 -0.00000 -0.00000 2.12493 A12 1.92450 0.00000 0.00000 -0.00000 0.00000 1.92450 A13 2.21673 -0.00000 0.00000 -0.00000 0.00000 2.21673 A14 2.14194 -0.00000 -0.00000 0.00000 -0.00000 2.14194 A15 1.92480 0.00000 0.00000 -0.00000 0.00000 1.92480 A16 1.88779 0.00000 0.00000 -0.00000 0.00000 1.88779 A17 1.90383 -0.00000 -0.00000 0.00000 -0.00000 1.90383 A18 1.96234 -0.00000 -0.00000 0.00000 -0.00000 1.96234 A19 1.87363 0.00000 0.00000 -0.00000 0.00000 1.87363 A20 1.91090 0.00000 -0.00000 0.00000 -0.00000 1.91090 A21 1.97927 0.00000 0.00000 -0.00000 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0.00000 0.00000 2.11656 A59 2.08734 -0.00000 0.00000 -0.00000 0.00000 2.08734 A60 2.07928 0.00000 -0.00000 0.00000 -0.00000 2.07928 A61 2.10656 0.00000 0.00000 -0.00000 0.00000 2.10656 A62 2.10061 0.00000 0.00000 -0.00000 0.00000 2.10061 A63 2.07598 -0.00000 -0.00000 0.00000 -0.00000 2.07598 A64 2.08724 -0.00000 0.00000 -0.00000 0.00000 2.08724 A65 2.10262 -0.00000 -0.00000 0.00000 -0.00000 2.10262 A66 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A67 2.09970 -0.00000 -0.00000 0.00000 -0.00000 2.09970 A68 2.09098 0.00000 0.00000 -0.00000 0.00000 2.09098 A69 2.09250 0.00000 0.00000 -0.00000 0.00000 2.09250 A70 2.08765 -0.00000 0.00000 0.00000 0.00000 2.08765 A71 2.09284 0.00000 -0.00000 0.00000 -0.00000 2.09284 A72 2.10270 0.00000 -0.00000 -0.00000 -0.00000 2.10270 A73 2.10591 0.00000 0.00000 -0.00000 0.00000 2.10591 A74 2.07795 -0.00000 -0.00000 0.00000 -0.00000 2.07795 A75 2.09932 -0.00000 -0.00000 0.00000 -0.00000 2.09932 A76 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 A77 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0.00000 0.00000 0.00000 3.07234 D55 -2.47346 0.00000 0.00000 -0.00000 0.00000 -2.47345 D56 0.52560 -0.00000 0.00000 0.00000 0.00000 0.52560 D57 1.24221 0.00000 0.00000 -0.00000 0.00000 1.24221 D58 -2.04192 -0.00000 0.00000 0.00000 0.00000 -2.04192 D59 -0.20288 -0.00000 0.00000 -0.00000 0.00000 -0.20288 D60 -2.55640 -0.00000 0.00000 0.00000 0.00000 -2.55640 D61 2.32291 -0.00000 0.00000 -0.00000 -0.00000 2.32291 D62 -0.03061 -0.00000 -0.00000 0.00000 -0.00000 -0.03061 D63 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D64 -0.20872 0.00000 0.00000 -0.00000 0.00000 -0.20872 D65 -0.02157 0.00000 0.00000 -0.00000 -0.00000 -0.02157 D66 2.91802 0.00000 0.00000 -0.00000 -0.00000 2.91802 D67 -2.83055 -0.00000 0.00000 -0.00000 -0.00000 -2.83055 D68 0.51542 0.00000 0.00000 -0.00000 -0.00000 0.51542 D69 0.50887 -0.00000 0.00000 -0.00000 -0.00000 0.50887 D70 -2.42834 -0.00000 -0.00000 -0.00000 -0.00000 -2.42834 D71 -0.27323 -0.00000 -0.00000 0.00000 -0.00000 -0.27323 D72 2.64857 -0.00000 -0.00000 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-0.00001 0.00000 -0.00001 0.01647 D91 0.00695 0.00000 -0.00000 0.00000 -0.00000 0.00695 D92 -3.12606 -0.00000 -0.00001 -0.00000 -0.00001 -3.12607 D93 3.13518 0.00000 0.00001 -0.00000 0.00000 3.13518 D94 -0.00504 -0.00000 0.00000 -0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 0.00000 -0.00000 0.00000 -0.00548 D96 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D99 3.12955 -0.00000 0.00001 0.00000 0.00001 3.12956 D100 -0.00786 0.00000 0.00000 0.00000 0.00001 -0.00786 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13610 0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13958 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.555931D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618143 5.312581 7.284436 2 9 0 -1.113997 7.942128 3.832637 3 9 0 3.890597 9.618381 3.870329 4 8 0 3.106226 5.627727 4.901541 5 1 0 3.255436 5.388008 3.965260 6 7 0 5.272898 7.439839 0.955616 7 7 0 4.363234 6.039339 2.465090 8 7 0 4.956398 7.080647 3.087583 9 7 0 2.048755 7.544104 8.478212 10 7 0 -0.372956 9.400908 15.457647 11 6 0 4.576187 6.301043 1.187993 12 6 0 5.490154 7.904709 2.173827 13 6 0 4.935432 7.172736 4.539293 14 6 0 3.532503 6.929898 5.061229 15 6 0 2.417088 8.010124 4.922028 16 6 0 1.059376 7.519466 4.584776 17 6 0 0.115835 8.375078 4.148266 18 6 0 0.349406 9.805987 4.257572 19 6 0 1.638410 10.186029 4.202727 20 6 0 2.662350 9.349263 4.360362 21 6 0 3.065476 7.582001 6.293761 22 6 0 2.282578 6.923115 7.359870 23 6 0 0.985128 5.532047 8.862346 24 6 0 1.313426 6.768395 9.347574 25 6 0 0.950697 7.317982 10.667572 26 6 0 0.329361 6.523595 11.640419 27 6 0 -0.014668 7.054612 12.873213 28 6 0 0.265956 8.398122 13.149930 29 6 0 0.891187 9.200913 12.189857 30 6 0 1.229507 8.659364 10.958745 31 6 0 -0.087956 8.953651 14.428287 32 1 0 4.216037 5.648230 0.406187 33 1 0 6.011143 8.812954 2.439975 34 1 0 0.827469 6.468510 4.705287 35 1 0 -0.477382 10.443501 4.565427 36 1 0 3.693277 8.374088 6.689694 37 1 0 0.411247 4.748230 9.334518 38 1 0 0.117366 5.478759 11.441326 39 1 0 -0.494742 6.436562 13.623382 40 1 0 1.106735 10.240149 12.411400 41 1 0 1.713421 9.271412 10.207054 42 1 0 5.320195 8.149257 4.822488 43 1 0 5.578068 6.392557 4.956261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127770 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826995 4.930445 4.195707 0.000000 5 H 3.701804 5.062910 4.278843 0.977932 0.000000 6 N 7.611598 7.022961 3.892603 4.852684 4.163907 7 N 5.593728 5.957420 3.873967 2.772325 1.975337 8 N 5.646555 6.176322 2.861594 2.970615 2.555116 9 N 2.567143 5.634074 5.378437 4.193247 5.145052 10 N 9.353089 11.739592 12.348729 11.737673 12.702108 11 C 6.847898 6.485792 4.320844 4.050257 3.207995 12 C 6.915918 6.809395 2.893678 4.278806 3.812739 13 C 4.690458 6.138967 2.742330 2.421625 2.517371 14 C 3.350095 4.911620 2.962164 1.379442 1.911894 15 C 3.673694 3.695938 2.421526 2.480150 2.914399 16 C 3.531392 2.338355 3.596066 2.805104 3.122434 17 C 4.633723 1.341475 3.983952 4.130109 4.337416 18 C 5.564378 2.407507 3.567238 5.047040 5.296131 19 C 5.766094 3.570406 2.346286 4.839518 5.068744 20 C 5.092680 4.064397 1.349499 3.786784 4.024848 21 C 2.868184 4.863622 3.271191 2.399817 3.204935 22 C 1.743842 5.001648 4.693302 2.898243 3.850505 23 C 1.714255 5.959260 7.075316 4.494017 5.399676 24 C 2.543381 6.138776 6.690624 4.927725 5.886101 25 C 3.989076 7.167207 7.754828 6.383603 7.345585 26 C 4.701287 8.065791 9.090347 7.343435 8.292138 27 C 6.077432 9.150313 10.142777 8.678914 9.634458 28 C 6.764096 9.429960 10.036835 9.153040 10.117112 29 C 6.301646 8.686105 8.853546 8.413894 9.368667 30 C 4.985232 7.535772 7.631956 7.028700 7.982168 31 C 8.197730 10.693163 11.302266 10.584114 11.548464 32 H 7.360165 6.738827 5.279042 4.630368 3.695601 33 H 7.417538 7.312008 2.681667 4.964224 4.653029 34 H 2.934851 2.588891 4.472314 2.436835 2.758650 35 H 6.173377 2.683119 4.499247 6.012229 6.312855 36 H 3.746029 5.608854 3.088044 3.329357 4.065824 37 H 2.444980 6.542022 8.104419 5.261912 6.109637 38 H 4.422632 8.091760 9.417735 7.191958 8.108470 39 H 6.775681 9.925165 11.156936 9.470570 10.413579 40 H 7.129392 9.154656 9.004798 9.037167 9.974843 41 H 4.921699 7.098907 6.709290 6.585197 7.511234 42 H 5.273814 6.513182 2.260239 3.356490 3.552826 43 H 4.718872 6.960420 3.799046 2.588043 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185072 6.616552 6.142317 0.000000 10 N 15.685355 14.231590 13.667630 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815395 15.418372 12 C 1.321871 2.198724 1.341240 7.191559 14.597073 13 C 3.609427 2.431936 1.454778 4.897540 12.343184 14 C 4.488327 2.867603 2.438336 3.775516 11.377346 15 C 4.920701 3.702434 3.267600 3.605452 10.987169 16 C 5.561556 4.195154 4.197729 4.017253 11.127027 17 C 6.137018 5.131194 5.121685 4.814055 11.366325 18 C 6.382974 5.788907 5.479118 5.081112 11.230653 19 C 5.594175 5.257288 4.679315 5.042610 11.460158 20 C 4.696079 4.176201 3.468320 4.537817 11.505020 21 C 5.778297 4.326973 3.755864 2.409768 9.955302 22 C 7.086854 5.391573 5.042476 1.300380 8.874982 23 C 9.194619 7.252160 7.177536 2.308080 7.765982 24 C 9.303398 7.563163 7.249568 1.377761 6.863454 25 C 10.631010 8.975581 8.576608 2.459708 5.388455 26 C 11.808602 10.034605 9.740163 3.741298 4.831502 27 C 13.043614 11.336923 10.975916 4.879893 3.508956 28 C 13.216999 11.684064 11.179750 5.072738 2.596025 29 C 12.186424 10.799155 10.191803 4.226262 3.509488 30 C 10.858124 9.424805 8.850834 2.840426 4.833000 31 C 14.578863 13.092913 12.552498 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570241 16.176770 33 H 2.152619 3.226325 2.129031 7.332858 14.510761 34 H 5.896215 4.207648 4.476576 4.108941 11.209514 35 H 7.424180 6.873109 6.558870 5.486143 10.942502 36 H 6.020604 4.873107 4.030343 2.567513 9.719342 37 H 10.054174 8.029583 8.069868 3.351359 7.730142 38 H 11.848015 9.945574 9.786076 4.095847 5.635114 39 H 13.955090 12.176420 11.879934 5.845409 3.488081 40 H 12.507344 11.277441 10.570521 4.860662 3.489044 41 H 10.080360 8.798057 8.124237 2.466767 5.651412 42 H 3.931693 3.305276 2.069824 4.942959 12.127869 43 H 4.146696 2.794015 2.086120 5.117250 12.439613 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060381 3.622119 1.516442 0.000000 15 C 4.639578 4.124009 2.681372 1.558979 0.000000 16 C 5.038913 5.058940 3.891799 2.586688 1.482521 17 C 5.741043 5.744820 4.982674 3.820428 2.455131 18 C 6.290678 5.863799 5.295754 4.364615 2.818145 19 C 5.728199 4.914955 4.479237 3.863548 2.420392 20 C 4.797743 3.855405 3.152172 2.664904 1.472724 21 C 5.476492 4.791352 2.596611 1.470540 1.576499 22 C 6.613599 6.176335 3.880155 2.616507 2.672594 23 C 8.507805 8.406014 6.081574 4.784516 4.870059 24 C 8.800159 8.378479 6.033406 4.829404 4.727095 25 C 10.200038 9.648555 7.311294 6.184449 5.969978 26 C 11.284426 10.870033 8.489009 7.328775 7.190630 27 C 12.577289 12.062445 9.693899 8.580505 8.369456 28 C 12.886574 12.165958 9.871608 8.846078 8.513301 29 C 11.959493 11.097364 8.888225 7.934191 7.521149 30 C 10.593845 9.792722 7.559981 6.563196 6.186584 31 C 14.286215 13.505087 11.233801 10.244270 9.875953 32 H 1.080321 3.136817 4.463654 4.876403 5.404404 33 H 3.152182 1.080358 2.873083 4.069464 4.440985 34 H 5.143179 5.496507 4.171192 2.767089 2.224958 35 H 7.355649 6.912069 6.324329 5.354476 3.798217 36 H 5.945230 4.882841 2.758699 2.182529 2.210378 37 H 9.280293 9.329210 7.024291 5.723890 5.842381 38 H 11.211069 10.983561 8.586115 7.380691 7.361914 39 H 13.430249 13.002567 10.608931 9.474837 9.309588 40 H 12.390260 11.378776 9.275668 8.418262 7.923430 41 H 9.917762 8.981332 6.849038 5.938962 5.478823 42 H 4.144755 2.665351 1.087123 2.177080 2.908143 43 H 3.900255 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090794 4.137315 4.655358 4.585751 3.876529 23 C 4.717303 5.573243 6.314637 6.618033 6.136128 24 C 4.828344 5.572115 6.005366 6.185086 5.775185 25 C 6.087103 6.657011 6.902161 7.105833 6.843739 26 C 7.162876 7.720489 8.079662 8.393229 8.150244 27 C 8.370655 8.825269 9.051623 9.365670 9.214146 28 C 8.646585 9.002946 9.003504 9.226738 9.159906 29 C 7.790559 8.120982 7.973756 8.082267 8.028699 30 C 6.477330 6.906787 6.855293 6.938421 6.787316 31 C 10.013390 10.298306 10.215733 10.443235 10.444319 32 H 5.561172 6.184700 6.860827 6.453642 5.634455 33 H 5.549169 6.153426 6.028685 4.910541 3.897426 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700083 2.727556 37 H 5.537136 6.335496 7.166597 7.576996 7.139972 38 H 7.215549 7.847126 8.389581 8.767513 8.461548 39 H 9.234954 9.690639 9.989195 10.361351 10.210514 40 H 8.286158 8.528761 8.200424 8.226052 8.248202 41 H 5.925125 6.329661 6.127205 6.074051 5.923710 42 H 4.313667 5.252707 5.269974 4.253009 2.952578 43 H 4.671885 5.866791 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098631 4.722051 3.021736 2.507080 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489403 5.518433 4.953961 3.764837 2.422049 30 C 5.127726 4.132242 3.772893 2.485695 1.400650 31 C 8.831538 7.726902 6.621071 5.705511 4.230507 32 H 6.302919 7.329209 9.053115 9.467224 10.897089 33 H 5.004385 6.455933 8.790451 8.600215 9.774273 34 H 2.961720 3.061179 4.264147 4.677276 6.023755 35 H 4.871055 5.274411 6.687662 6.291450 7.003175 36 H 1.085495 2.131791 4.486835 3.912323 4.945768 37 H 4.931673 3.482992 1.080118 2.212502 2.944769 38 H 6.293839 4.840721 2.721578 2.734505 2.162378 39 H 8.228641 6.868902 5.067113 4.654258 3.406319 40 H 6.951829 6.156564 5.897186 4.634958 3.406515 41 H 4.471692 3.734287 4.039988 2.676527 2.147024 42 H 2.751396 4.143532 6.477889 6.199789 7.344967 43 H 3.084931 4.113282 6.090408 6.132867 7.408647 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919752 13.240224 13.622336 12.748767 11.372897 33 H 11.053144 12.175986 12.160691 11.019286 9.770214 34 H 6.953215 8.232116 8.680478 7.967990 6.638314 35 H 8.128470 8.984319 8.856062 7.845313 6.853549 36 H 6.264977 7.329788 7.313123 6.227932 4.937241 37 H 2.911324 4.245370 5.282063 5.311279 4.313309 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604382 9.719732 9.744412 8.660266 7.392401 43 H 8.499651 9.715716 9.968803 9.065243 7.751014 31 32 33 34 35 31 C 0.000000 32 H 15.035606 0.000000 33 H 13.451336 4.168234 0.000000 34 H 10.077234 5.535117 6.123604 0.000000 35 H 9.982350 7.894434 7.019771 4.186018 0.000000 36 H 8.632464 6.869209 4.860578 3.972651 5.117556 37 H 6.624293 9.746873 9.768088 4.956045 7.481311 38 H 4.586826 11.772940 11.264004 6.845295 8.501787 39 H 2.673777 14.053724 13.154558 9.015635 9.904667 40 H 2.673985 13.224168 11.203545 8.584138 8.006877 41 H 4.600515 10.744652 8.888652 6.237837 6.164525 42 H 11.052897 5.194036 2.567932 4.798253 6.240315 43 H 11.330591 4.807528 3.518178 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614233 2.249150 0.000000 39 H 8.328838 4.697408 2.460373 0.000000 40 H 6.550596 6.333410 4.958905 4.301268 0.000000 41 H 4.134834 4.787082 4.295933 4.958191 2.483075 42 H 2.486738 7.484863 8.832327 10.686560 8.928419 43 H 3.237853 6.969145 8.527037 10.583003 9.506623 41 42 43 41 H 0.000000 42 H 6.577356 0.000000 43 H 7.127001 1.780559 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): 0.3272173 0.0637437 0.0618389 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 2865.8978415946 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000074 -0.000053 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2854 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1523. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3277 3185. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000046 -0.000000210 -0.000001017 2 9 -0.000000145 0.000001502 0.000000331 3 9 -0.000000094 0.000001366 0.000000850 4 8 -0.000000148 0.000001019 -0.000000974 5 1 -0.000000185 0.000001333 -0.000001092 6 7 -0.000000296 0.000002717 -0.000000243 7 7 -0.000000253 0.000002057 -0.000000939 8 7 -0.000000171 0.000001780 -0.000000291 9 7 0.000000040 -0.000000780 0.000000015 10 7 0.000000488 -0.000003934 0.000000978 11 6 -0.000000387 0.000002475 -0.000000676 12 6 -0.000000238 0.000002110 -0.000000024 13 6 -0.000000186 0.000001058 -0.000000341 14 6 -0.000000093 0.000000744 -0.000000410 15 6 -0.000000005 0.000000850 0.000000238 16 6 -0.000000213 0.000001135 0.000000024 17 6 -0.000000122 0.000001247 0.000000485 18 6 -0.000000055 0.000001276 0.000001120 19 6 -0.000000114 0.000001317 0.000001200 20 6 -0.000000092 0.000001204 0.000000816 21 6 -0.000000053 0.000000281 -0.000000119 22 6 -0.000000020 -0.000000174 -0.000000289 23 6 0.000000058 -0.000000765 -0.000000957 24 6 0.000000115 -0.000001123 -0.000000258 25 6 0.000000180 -0.000001725 -0.000000068 26 6 0.000000278 -0.000002105 -0.000000495 27 6 0.000000299 -0.000002684 -0.000000118 28 6 0.000000343 -0.000002913 0.000000449 29 6 0.000000301 -0.000002409 0.000000810 30 6 0.000000191 -0.000001960 0.000000526 31 6 0.000000391 -0.000003393 0.000000789 32 1 -0.000000357 0.000002981 -0.000001032 33 1 -0.000000203 0.000002007 0.000000383 34 1 -0.000000123 0.000001048 -0.000000457 35 1 -0.000000065 0.000001152 0.000001472 36 1 0.000000036 0.000000080 0.000000311 37 1 0.000000068 -0.000001095 -0.000001214 38 1 0.000000206 -0.000002079 -0.000000861 39 1 0.000000335 -0.000003074 -0.000000385 40 1 0.000000332 -0.000002533 0.000001288 41 1 0.000000206 -0.000001513 0.000000796 42 1 -0.000000109 0.000000914 0.000000113 43 1 -0.000000092 0.000000817 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003934 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000026 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 29 54 DE= 3.77D-11 DEPred=-3.56D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00038 0.00197 0.00276 0.00576 0.00908 Eigenvalues --- 0.01141 0.01457 0.01529 0.01680 0.01793 Eigenvalues --- 0.01814 0.01880 0.01911 0.02056 0.02077 Eigenvalues --- 0.02099 0.02145 0.02151 0.02181 0.02188 Eigenvalues --- 0.02195 0.02206 0.02219 0.02230 0.02359 Eigenvalues --- 0.02452 0.02512 0.02549 0.02575 0.02648 Eigenvalues --- 0.03009 0.03574 0.04503 0.05170 0.05713 Eigenvalues --- 0.05887 0.05952 0.06707 0.06816 0.07133 Eigenvalues --- 0.08095 0.08437 0.09158 0.10371 0.12498 Eigenvalues --- 0.13046 0.14543 0.15304 0.15816 0.15942 Eigenvalues --- 0.15984 0.15993 0.16001 0.16007 0.16087 Eigenvalues --- 0.16375 0.17038 0.18853 0.19830 0.21033 Eigenvalues --- 0.22006 0.22271 0.22745 0.22878 0.23858 Eigenvalues --- 0.23996 0.24348 0.24451 0.24702 0.24979 Eigenvalues --- 0.25160 0.25774 0.26094 0.27796 0.28672 Eigenvalues --- 0.29856 0.30107 0.30694 0.32409 0.32784 Eigenvalues --- 0.33260 0.33666 0.34325 0.34782 0.34979 Eigenvalues --- 0.35049 0.35253 0.35290 0.35381 0.35427 Eigenvalues --- 0.35454 0.35469 0.35572 0.35716 0.35949 Eigenvalues --- 0.36089 0.36679 0.39061 0.40597 0.42482 Eigenvalues --- 0.42507 0.44156 0.45728 0.45852 0.46391 Eigenvalues --- 0.46558 0.47827 0.47987 0.49027 0.50160 Eigenvalues --- 0.50948 0.51746 0.51934 0.52668 0.54176 Eigenvalues --- 0.54952 0.56387 0.56844 0.58540 0.61386 Eigenvalues --- 0.64518 0.68492 1.29788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.07071471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.62676 0.37324 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 0.00000 0.00000 -0.00000 0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 -0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 -0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 0.00000 -0.00000 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0.00000 3.07234 D55 -2.47345 -0.00000 -0.00000 0.00000 0.00000 -2.47345 D56 0.52560 -0.00000 -0.00000 0.00000 0.00000 0.52560 D57 1.24221 0.00000 -0.00000 0.00000 0.00000 1.24221 D58 -2.04192 -0.00000 -0.00000 0.00000 0.00000 -2.04192 D59 -0.20288 0.00000 -0.00000 0.00000 0.00000 -0.20288 D60 -2.55640 0.00000 -0.00000 -0.00000 -0.00000 -2.55640 D61 2.32291 -0.00000 0.00000 0.00000 0.00000 2.32291 D62 -0.03061 -0.00000 0.00000 -0.00000 -0.00000 -0.03062 D63 3.13487 0.00000 -0.00000 0.00000 -0.00000 3.13487 D64 -0.20872 0.00000 -0.00000 0.00000 0.00000 -0.20872 D65 -0.02157 0.00000 0.00000 0.00000 0.00000 -0.02157 D66 2.91802 0.00000 0.00000 0.00000 0.00000 2.91803 D67 -2.83055 0.00000 0.00000 0.00000 0.00000 -2.83055 D68 0.51542 0.00000 0.00000 0.00000 0.00000 0.51542 D69 0.50887 0.00000 0.00000 0.00000 0.00000 0.50887 D70 -2.42834 0.00000 0.00000 0.00000 0.00000 -2.42834 D71 -0.27323 -0.00000 0.00000 -0.00000 -0.00000 -0.27323 D72 2.64857 -0.00000 0.00000 -0.00000 -0.00000 2.64857 D73 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D109 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.427578D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618112 5.312593 7.284426 2 9 0 -1.113998 7.942141 3.832617 3 9 0 3.890600 9.618380 3.870325 4 8 0 3.106215 5.627730 4.901539 5 1 0 3.255432 5.388008 3.965260 6 7 0 5.272918 7.439825 0.955625 7 7 0 4.363244 6.039331 2.465097 8 7 0 4.956403 7.080641 3.087591 9 7 0 2.048746 7.544107 8.478210 10 7 0 -0.372929 9.400893 15.457663 11 6 0 4.576206 6.301030 1.188000 12 6 0 5.490164 7.904701 2.173836 13 6 0 4.935427 7.172734 4.539300 14 6 0 3.532495 6.929899 5.061229 15 6 0 2.417084 8.010128 4.922022 16 6 0 1.059371 7.519474 4.584764 17 6 0 0.115834 8.375088 4.148251 18 6 0 0.349408 9.805996 4.257557 19 6 0 1.638414 10.186034 4.202716 20 6 0 2.662351 9.349267 4.360356 21 6 0 3.065464 7.582005 6.293758 22 6 0 2.282561 6.923121 7.359866 23 6 0 0.985102 5.532058 8.862337 24 6 0 1.313413 6.768400 9.347571 25 6 0 0.950693 7.317983 10.667573 26 6 0 0.329391 6.523585 11.640432 27 6 0 -0.014631 7.054598 12.873230 28 6 0 0.265968 8.398115 13.149939 29 6 0 0.891167 9.200917 12.189854 30 6 0 1.229479 8.659371 10.958738 31 6 0 -0.087936 8.953640 14.428300 32 1 0 4.216063 5.648214 0.406194 33 1 0 6.011150 8.812948 2.439984 34 1 0 0.827462 6.468518 4.705274 35 1 0 -0.477379 10.443513 4.565410 36 1 0 3.693266 8.374091 6.689693 37 1 0 0.411213 4.748245 9.334507 38 1 0 0.117418 5.478742 11.441346 39 1 0 -0.494679 6.436539 13.623409 40 1 0 1.106697 10.240158 12.411391 41 1 0 1.713369 9.271428 10.207038 42 1 0 5.320189 8.149256 4.822495 43 1 0 5.578060 6.392556 4.956275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127761 0.000000 3 F 5.946434 5.277992 0.000000 4 O 2.826997 4.930445 4.195706 0.000000 5 H 3.701805 5.062914 4.278843 0.977932 0.000000 6 N 7.611599 7.022969 3.892606 4.852683 4.163905 7 N 5.593730 5.957430 3.873971 2.772325 1.975337 8 N 5.646556 6.176326 2.861595 2.970615 2.555114 9 N 2.567143 5.634085 5.378442 4.193247 5.145053 10 N 9.353088 11.739627 12.348740 11.737672 12.702109 11 C 6.847899 6.485805 4.320849 4.050256 3.207994 12 C 6.915919 6.809399 2.893679 4.278805 3.812738 13 C 4.690460 6.138968 2.742330 2.421626 2.517370 14 C 3.350096 4.911620 2.962164 1.379442 1.911894 15 C 3.673690 3.695939 2.421526 2.480149 2.914401 16 C 3.531386 2.338355 3.596065 2.805104 3.122437 17 C 4.633714 1.341475 3.983952 4.130109 4.337419 18 C 5.564370 2.407507 3.567238 5.047039 5.296134 19 C 5.766088 3.570406 2.346286 4.839518 5.068746 20 C 5.092677 4.064397 1.349499 3.786783 4.024849 21 C 2.868184 4.863622 3.271193 2.399817 3.204936 22 C 1.743842 5.001649 4.693304 2.898243 3.850506 23 C 1.714255 5.959262 7.075318 4.494018 5.399677 24 C 2.543381 6.138788 6.690628 4.927724 5.886102 25 C 3.989076 7.167227 7.754834 6.383602 7.345585 26 C 4.701287 8.065833 9.090354 7.343432 8.292136 27 C 6.077431 9.150357 10.142786 8.678911 9.634457 28 C 6.764095 9.429990 10.036844 9.153039 10.117112 29 C 6.301645 8.686116 8.853554 8.413895 9.368669 30 C 4.985232 7.535775 7.631963 7.028702 7.982170 31 C 8.197729 10.693195 11.302276 10.584113 11.548465 32 H 7.360167 6.738844 5.279048 4.630368 3.695601 33 H 7.417539 7.312008 2.681666 4.964223 4.653027 34 H 2.934845 2.588891 4.472313 2.436834 2.758652 35 H 6.173368 2.683120 4.499247 6.012229 6.312858 36 H 3.746030 5.608855 3.088047 3.329357 4.065824 37 H 2.444980 6.542020 8.104420 5.261913 6.109639 38 H 4.422632 8.091815 9.417741 7.191952 8.108466 39 H 6.775681 9.925220 11.156945 9.470566 10.413577 40 H 7.129391 9.154657 9.004806 9.037170 9.974846 41 H 4.921698 7.098891 6.709295 6.585201 7.511238 42 H 5.273816 6.513180 2.260239 3.356490 3.552825 43 H 4.718877 6.960421 3.799046 2.588044 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185075 6.616553 6.142316 0.000000 10 N 15.685359 14.231592 13.667627 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815399 15.418377 12 C 1.321871 2.198724 1.341240 7.191559 14.597072 13 C 3.609427 2.431936 1.454778 4.897536 12.343176 14 C 4.488327 2.867605 2.438336 3.775516 11.377345 15 C 4.920706 3.702440 3.267602 3.605457 10.987180 16 C 5.561562 4.195162 4.197732 4.017262 11.127046 17 C 6.137026 5.131205 5.121689 4.814066 11.366353 18 C 6.382983 5.788917 5.479122 5.081122 11.230684 19 C 5.594183 5.257297 4.679318 5.042618 11.460182 20 C 4.696085 4.176209 3.468323 4.537823 11.505035 21 C 5.778299 4.326976 3.755865 2.409768 9.955303 22 C 7.086855 5.391575 5.042477 1.300380 8.874982 23 C 9.194620 7.252161 7.177536 2.308080 7.765981 24 C 9.303400 7.563165 7.249567 1.377761 6.863453 25 C 10.631012 8.975582 8.576606 2.459708 5.388455 26 C 11.808602 10.034602 9.740156 3.741296 4.831502 27 C 13.043615 11.336921 10.975909 4.879892 3.508956 28 C 13.217003 11.684065 11.179747 5.072738 2.596025 29 C 12.186430 10.799159 10.191805 4.226263 3.509488 30 C 10.858129 9.424809 8.850836 2.840428 4.833000 31 C 14.578867 13.092914 12.552495 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570246 16.176779 33 H 2.152620 3.226325 2.129031 7.332856 14.510759 34 H 5.896218 4.207654 4.476577 4.108950 11.209533 35 H 7.424190 6.873119 6.558874 5.486153 10.942539 36 H 6.020606 4.873108 4.030343 2.567511 9.719340 37 H 10.054175 8.029585 8.069868 3.351359 7.730140 38 H 11.848011 9.945568 9.786065 4.095843 5.635114 39 H 13.955089 12.176416 11.879925 5.845407 3.488080 40 H 12.507352 11.277447 10.570526 4.860665 3.489044 41 H 10.080367 8.798065 8.124244 2.466772 5.651412 42 H 3.931693 3.305277 2.069824 4.942955 12.127860 43 H 4.146695 2.794013 2.086120 5.117242 12.439595 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060383 3.622119 1.516442 0.000000 15 C 4.639584 4.124011 2.681372 1.558979 0.000000 16 C 5.038922 5.058943 3.891799 2.586688 1.482521 17 C 5.741055 5.744824 4.982675 3.820428 2.455131 18 C 6.290691 5.863804 5.295754 4.364615 2.818145 19 C 5.728210 4.914959 4.479236 3.863548 2.420392 20 C 4.797752 3.855408 3.152172 2.664904 1.472724 21 C 5.476495 4.791353 2.596610 1.470540 1.576498 22 C 6.613602 6.176336 3.880154 2.616507 2.672595 23 C 8.507808 8.406014 6.081573 4.784516 4.870060 24 C 8.800162 8.378479 6.033402 4.829403 4.727099 25 C 10.200041 9.648555 7.311288 6.184449 5.969985 26 C 11.284427 10.870028 8.488995 7.328771 7.190640 27 C 12.577291 12.062441 9.693886 8.580502 8.369467 28 C 12.886578 12.165958 9.871601 8.846077 8.513310 29 C 11.959499 11.097367 8.888224 7.934193 7.521155 30 C 10.593851 9.792726 7.559982 6.563198 6.186587 31 C 14.286220 13.505086 11.233793 10.244269 9.875963 32 H 1.080321 3.136817 4.463654 4.876406 5.404412 33 H 3.152183 1.080358 2.873083 4.069463 4.440985 34 H 5.143185 5.496507 4.171192 2.767089 2.224958 35 H 7.355663 6.912074 6.324329 5.354475 3.798217 36 H 5.945232 4.882841 2.758697 2.182529 2.210378 37 H 9.280295 9.329210 7.024291 5.723890 5.842381 38 H 11.211068 10.983552 8.586096 7.380684 7.361926 39 H 13.430250 13.002560 10.608914 9.474833 9.309601 40 H 12.390267 11.378782 9.275671 8.418265 7.923433 41 H 9.917769 8.981340 6.849046 5.938967 5.478822 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900254 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442959 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058228 3.631790 2.650238 22 C 3.090796 4.137316 4.655359 4.585752 3.876530 23 C 4.717305 5.573244 6.314638 6.618034 6.136129 24 C 4.828352 5.572125 6.005376 6.185094 5.775191 25 C 6.087115 6.657028 6.902178 7.105846 6.843747 26 C 7.162899 7.720522 8.079695 8.393253 8.150258 27 C 8.370678 8.825303 9.051659 9.365696 9.214161 28 C 8.646601 9.002969 9.003529 9.226758 9.159919 29 C 7.790566 8.120992 7.973766 8.082277 8.028707 30 C 6.477333 6.906791 6.855297 6.938426 6.787321 31 C 10.013408 10.298332 10.215761 10.443258 10.444333 32 H 5.561184 6.184716 6.860844 6.453656 5.634466 33 H 5.549168 6.153425 6.028685 4.910541 3.897425 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388274 4.375732 3.700083 2.727557 37 H 5.537135 6.335494 7.166595 7.576995 7.139972 38 H 7.215578 7.847169 8.389622 8.767541 8.461564 39 H 9.234983 9.690682 9.989239 10.361382 10.210532 40 H 8.286160 8.528762 8.200426 8.226056 8.248207 41 H 5.925118 6.329649 6.127192 6.074044 5.923709 42 H 4.313666 5.252706 5.269972 4.253006 2.952576 43 H 4.671886 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098629 4.722050 3.021737 2.507079 1.401264 27 C 7.283859 5.974242 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489405 5.518434 4.953959 3.764837 2.422049 30 C 5.127728 4.132243 3.772891 2.485694 1.400650 31 C 8.831539 7.726902 6.621070 5.705511 4.230507 32 H 6.302923 7.329213 9.053119 9.467229 10.897095 33 H 5.004384 6.455932 8.790450 8.600214 9.774271 34 H 2.961721 3.061182 4.264150 4.677285 6.023768 35 H 4.871053 5.274411 6.687662 6.291460 7.003194 36 H 1.085495 2.131791 4.486834 3.912321 4.945766 37 H 4.931673 3.482993 1.080118 2.212501 2.944768 38 H 6.293834 4.840718 2.721581 2.734504 2.162378 39 H 8.228638 6.868901 5.067114 4.654258 3.406319 40 H 6.951833 6.156566 5.897184 4.634957 3.406515 41 H 4.471697 3.734289 4.039985 2.676527 2.147024 42 H 2.751395 4.143530 6.477888 6.199785 7.344961 43 H 3.084930 4.113279 6.090406 6.132859 7.408635 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919757 13.240229 13.622343 12.748775 11.372904 33 H 11.053136 12.175979 12.160688 11.019288 9.770217 34 H 6.953238 8.232139 8.680494 7.967998 6.638318 35 H 8.128509 8.984362 8.856092 7.845324 6.853552 36 H 6.264970 7.329781 7.313120 6.227934 4.937244 37 H 2.911326 4.245371 5.282061 5.311276 4.313305 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604368 9.719718 9.744404 8.660266 7.392402 43 H 8.499627 9.715693 9.968788 9.065237 7.751012 31 32 33 34 35 31 C 0.000000 32 H 15.035614 0.000000 33 H 13.451333 4.168234 0.000000 34 H 10.077252 5.535125 6.123603 0.000000 35 H 9.982384 7.894452 7.019771 4.186019 0.000000 36 H 8.632462 6.869213 4.860577 3.972651 5.117555 37 H 6.624291 9.746876 9.768088 4.956046 7.481307 38 H 4.586826 11.772943 11.263992 6.845325 8.501837 39 H 2.673777 14.053729 13.154548 9.015664 9.904720 40 H 2.673985 13.224177 11.203551 8.584141 8.006877 41 H 4.600515 10.744659 8.888659 6.237832 6.164506 42 H 11.052888 5.194037 2.567932 4.798252 6.240313 43 H 11.330575 4.807527 3.518179 4.757831 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614222 2.249158 0.000000 39 H 8.328829 4.697410 2.460373 0.000000 40 H 6.550601 6.333406 4.958905 4.301268 0.000000 41 H 4.134843 4.787077 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832307 10.686542 8.928423 43 H 3.237849 6.969146 8.527005 10.582973 9.506624 41 42 43 41 H 0.000000 42 H 6.577365 0.000000 43 H 7.127009 1.780559 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): 0.3272166 0.0637437 0.0618389 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 2865.8972337591 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000041 0.000026 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 920 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3292 2692. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000016 -0.000000066 -0.000000968 2 9 -0.000000185 0.000001500 0.000000330 3 9 -0.000000149 0.000001412 0.000000879 4 8 -0.000000133 0.000000893 -0.000000966 5 1 -0.000000205 0.000001328 -0.000001069 6 7 -0.000000332 0.000002709 -0.000000290 7 7 -0.000000219 0.000002072 -0.000000758 8 7 -0.000000212 0.000001642 -0.000000426 9 7 0.000000196 -0.000000662 -0.000000236 10 7 0.000000461 -0.000003901 0.000000954 11 6 -0.000000312 0.000002639 -0.000000714 12 6 -0.000000256 0.000002102 0.000000047 13 6 -0.000000111 0.000001028 -0.000000369 14 6 -0.000000136 0.000000880 -0.000000325 15 6 -0.000000191 0.000001007 0.000000094 16 6 -0.000000033 0.000001117 0.000000028 17 6 -0.000000052 0.000001362 0.000000487 18 6 -0.000000232 0.000001144 0.000001161 19 6 -0.000000013 0.000001466 0.000001217 20 6 -0.000000059 0.000000917 0.000000807 21 6 -0.000000032 0.000000234 0.000000023 22 6 0.000000038 -0.000000197 -0.000000320 23 6 0.000000046 -0.000001080 -0.000000919 24 6 0.000000056 -0.000001151 -0.000000385 25 6 0.000000188 -0.000001707 -0.000000024 26 6 0.000000091 -0.000002239 -0.000000239 27 6 0.000000304 -0.000002550 -0.000000118 28 6 0.000000311 -0.000002797 0.000000574 29 6 0.000000242 -0.000002539 0.000000980 30 6 0.000000309 -0.000001681 0.000000612 31 6 0.000000500 -0.000003579 0.000000507 32 1 -0.000000399 0.000002985 -0.000001009 33 1 -0.000000188 0.000002003 0.000000360 34 1 -0.000000139 0.000001104 -0.000000451 35 1 -0.000000041 0.000001145 0.000001438 36 1 -0.000000027 0.000000037 0.000000261 37 1 0.000000060 -0.000001093 -0.000001213 38 1 0.000000162 -0.000002061 -0.000000912 39 1 0.000000299 -0.000003050 -0.000000456 40 1 0.000000371 -0.000002567 0.000001263 41 1 0.000000244 -0.000001537 0.000000788 42 1 -0.000000092 0.000000879 0.000000091 43 1 -0.000000145 0.000000849 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003901 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 0.000000294 RMS 0.000000060 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 29 55 DE= -3.23D-11 DEPred=-9.43D-12 R= 3.42D+00 Trust test= 3.42D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00061 0.00202 0.00274 0.00558 0.00868 Eigenvalues --- 0.01163 0.01416 0.01541 0.01660 0.01795 Eigenvalues --- 0.01813 0.01882 0.01914 0.02047 0.02079 Eigenvalues --- 0.02099 0.02145 0.02152 0.02182 0.02192 Eigenvalues --- 0.02206 0.02214 0.02229 0.02245 0.02371 Eigenvalues --- 0.02435 0.02511 0.02562 0.02576 0.02641 Eigenvalues --- 0.03039 0.03591 0.04530 0.05300 0.05668 Eigenvalues --- 0.05813 0.05967 0.06720 0.06829 0.07155 Eigenvalues --- 0.08285 0.08547 0.09165 0.10120 0.12575 Eigenvalues --- 0.13020 0.14274 0.15089 0.15821 0.15964 Eigenvalues --- 0.15981 0.15995 0.16003 0.16007 0.16085 Eigenvalues --- 0.16241 0.17013 0.18884 0.20236 0.20952 Eigenvalues --- 0.21992 0.22182 0.22751 0.22934 0.23840 Eigenvalues --- 0.24007 0.24314 0.24524 0.24735 0.24978 Eigenvalues --- 0.25088 0.25799 0.26164 0.27493 0.28689 Eigenvalues --- 0.29903 0.30614 0.30806 0.32093 0.32801 Eigenvalues --- 0.33370 0.34286 0.34515 0.34761 0.34985 Eigenvalues --- 0.35075 0.35256 0.35308 0.35388 0.35435 Eigenvalues --- 0.35468 0.35511 0.35580 0.35712 0.35956 Eigenvalues --- 0.36086 0.36898 0.38769 0.40600 0.42497 Eigenvalues --- 0.42516 0.44387 0.45800 0.45973 0.46238 Eigenvalues --- 0.46595 0.47761 0.47929 0.48990 0.50334 Eigenvalues --- 0.51236 0.51839 0.51995 0.52870 0.54271 Eigenvalues --- 0.55080 0.56512 0.56936 0.58560 0.61424 Eigenvalues --- 0.64544 0.69916 1.29879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-7.18516264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.24093 0.75907 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 -0.00000 0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 -0.00000 0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 0.00000 0.00000 0.00000 2.51659 R32 2.79248 -0.00000 -0.00000 0.00000 -0.00000 2.79248 R33 2.05129 -0.00000 -0.00000 0.00000 -0.00000 2.05129 R34 2.58539 0.00000 0.00000 -0.00000 0.00000 2.58539 R35 2.04113 0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78759 0.00000 0.00000 -0.00000 0.00000 2.78759 R37 2.64801 0.00000 0.00000 -0.00000 0.00000 2.64801 R38 2.64685 0.00000 0.00000 -0.00000 0.00000 2.64685 R39 2.61856 -0.00000 -0.00000 0.00000 -0.00000 2.61856 R40 2.04951 0.00000 -0.00000 0.00000 -0.00000 2.04951 R41 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 -0.00000 -0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 -0.00000 -0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 -0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 0.00000 -0.00000 0.00000 -0.00000 2.04738 A1 1.55344 0.00000 0.00000 -0.00000 0.00000 1.55344 A2 1.87034 0.00000 -0.00000 0.00000 -0.00000 1.87034 A3 1.79467 -0.00000 -0.00000 0.00000 0.00000 1.79467 A4 1.79475 -0.00000 -0.00000 0.00000 0.00000 1.79475 A5 1.91189 0.00000 0.00000 -0.00000 -0.00000 1.91189 A6 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A7 2.27402 -0.00000 -0.00000 0.00000 0.00000 2.27402 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99894 0.00000 0.00000 -0.00000 -0.00000 1.99894 A10 2.15931 -0.00000 0.00000 -0.00000 -0.00000 2.15931 A11 2.12493 -0.00000 -0.00000 0.00000 0.00000 2.12493 A12 1.92450 0.00000 -0.00000 0.00000 0.00000 1.92450 A13 2.21673 -0.00000 -0.00000 0.00000 -0.00000 2.21673 A14 2.14194 0.00000 0.00000 -0.00000 0.00000 2.14194 A15 1.92480 -0.00000 -0.00000 0.00000 -0.00000 1.92480 A16 1.88779 0.00000 -0.00000 0.00000 0.00000 1.88779 A17 1.90383 0.00000 0.00000 -0.00000 0.00000 1.90383 A18 1.96234 0.00000 0.00000 -0.00000 0.00000 1.96234 A19 1.87363 0.00000 -0.00000 0.00000 -0.00000 1.87363 A20 1.91090 -0.00000 0.00000 -0.00000 0.00000 1.91090 A21 1.97927 0.00000 -0.00000 0.00000 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-2.47345 -0.00000 -0.00000 -0.00000 -0.00000 -2.47346 D56 0.52560 0.00000 -0.00000 -0.00000 -0.00000 0.52560 D57 1.24221 -0.00000 -0.00000 -0.00000 -0.00000 1.24221 D58 -2.04192 0.00000 -0.00000 -0.00000 -0.00000 -2.04192 D59 -0.20288 -0.00000 -0.00000 -0.00000 -0.00000 -0.20288 D60 -2.55640 -0.00000 0.00000 -0.00000 0.00000 -2.55640 D61 2.32291 -0.00000 -0.00000 -0.00000 -0.00000 2.32291 D62 -0.03062 -0.00000 0.00000 -0.00000 0.00000 -0.03062 D63 3.13487 -0.00000 0.00000 -0.00000 -0.00000 3.13487 D64 -0.20872 -0.00000 -0.00000 -0.00000 -0.00000 -0.20872 D65 -0.02157 -0.00000 -0.00000 0.00000 -0.00000 -0.02157 D66 2.91803 -0.00000 -0.00000 0.00000 -0.00000 2.91802 D67 -2.83055 -0.00000 -0.00000 0.00000 -0.00000 -2.83055 D68 0.51542 -0.00000 -0.00000 -0.00000 -0.00000 0.51542 D69 0.50887 -0.00000 -0.00000 0.00000 -0.00000 0.50887 D70 -2.42834 -0.00000 -0.00000 -0.00000 -0.00000 -2.42834 D71 -0.27323 0.00000 0.00000 -0.00000 0.00000 -0.27323 D72 2.64857 0.00000 0.00000 0.00000 0.00000 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0.01647 D91 0.00695 0.00000 -0.00000 0.00000 -0.00000 0.00695 D92 -3.12606 -0.00000 -0.00000 0.00000 -0.00000 -3.12607 D93 3.13518 -0.00000 0.00000 0.00000 0.00000 3.13518 D94 -0.00504 -0.00000 0.00000 -0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 0.00000 -0.00000 0.00000 -0.00548 D96 3.13748 -0.00000 0.00000 -0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 -0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D99 3.12956 0.00000 0.00000 -0.00000 0.00000 3.12956 D100 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 -0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.158697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618131 5.312585 7.284432 2 9 0 -1.113998 7.942130 3.832628 3 9 0 3.890597 9.618382 3.870329 4 8 0 3.106222 5.627729 4.901540 5 1 0 3.255436 5.388008 3.965260 6 7 0 5.272906 7.439834 0.955620 7 7 0 4.363239 6.039336 2.465093 8 7 0 4.956400 7.080646 3.087587 9 7 0 2.048752 7.544105 8.478211 10 7 0 -0.372944 9.400903 15.457654 11 6 0 4.576196 6.301038 1.187996 12 6 0 5.490157 7.904707 2.173830 13 6 0 4.935429 7.172737 4.539296 14 6 0 3.532500 6.929899 5.061229 15 6 0 2.417086 8.010125 4.922026 16 6 0 1.059374 7.519468 4.584771 17 6 0 0.115834 8.375080 4.148259 18 6 0 0.349405 9.805989 4.257565 19 6 0 1.638409 10.186030 4.202721 20 6 0 2.662349 9.349264 4.360359 21 6 0 3.065471 7.582002 6.293760 22 6 0 2.282571 6.923117 7.359869 23 6 0 0.985118 5.532051 8.862342 24 6 0 1.313421 6.768397 9.347573 25 6 0 0.950696 7.317983 10.667573 26 6 0 0.329368 6.523593 11.640423 27 6 0 -0.014658 7.054609 12.873218 28 6 0 0.265961 8.398119 13.149934 29 6 0 0.891185 9.200913 12.189858 30 6 0 1.229501 8.659365 10.958745 31 6 0 -0.087947 8.953647 14.428292 32 1 0 4.216050 5.648223 0.406190 33 1 0 6.011144 8.812954 2.439978 34 1 0 0.827467 6.468512 4.705283 35 1 0 -0.477383 10.443503 4.565418 36 1 0 3.693272 8.374090 6.689693 37 1 0 0.411234 4.748235 9.334514 38 1 0 0.117377 5.478755 11.441330 39 1 0 -0.494726 6.436556 13.623389 40 1 0 1.106730 10.240150 12.411401 41 1 0 1.713410 9.271416 10.207052 42 1 0 5.320192 8.149258 4.822491 43 1 0 5.578066 6.392558 4.956266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127766 0.000000 3 F 5.946435 5.277993 0.000000 4 O 2.826996 4.930444 4.195706 0.000000 5 H 3.701805 5.062912 4.278843 0.977932 0.000000 6 N 7.611599 7.022964 3.892606 4.852683 4.163906 7 N 5.593730 5.957424 3.873970 2.772324 1.975337 8 N 5.646556 6.176323 2.861595 2.970615 2.555115 9 N 2.567143 5.634079 5.378438 4.193247 5.145053 10 N 9.353089 11.739608 12.348732 11.737674 12.702109 11 C 6.847899 6.485797 4.320848 4.050256 3.207994 12 C 6.915919 6.809396 2.893680 4.278805 3.812738 13 C 4.690459 6.138967 2.742330 2.421625 2.517370 14 C 3.350096 4.911620 2.962164 1.379442 1.911894 15 C 3.673693 3.695938 2.421526 2.480150 2.914400 16 C 3.531389 2.338355 3.596066 2.805104 3.122435 17 C 4.633719 1.341475 3.983953 4.130108 4.337417 18 C 5.564375 2.407507 3.567238 5.047039 5.296132 19 C 5.766092 3.570407 2.346286 4.839518 5.068745 20 C 5.092678 4.064397 1.349499 3.786783 4.024849 21 C 2.868184 4.863622 3.271191 2.399817 3.204935 22 C 1.743842 5.001649 4.693302 2.898243 3.850506 23 C 1.714255 5.959261 7.075316 4.494018 5.399677 24 C 2.543381 6.138781 6.690625 4.927725 5.886102 25 C 3.989076 7.167216 7.754829 6.383603 7.345586 26 C 4.701287 8.065805 9.090348 7.343435 8.292138 27 C 6.077431 9.150328 10.142779 8.678914 9.634459 28 C 6.764096 9.429973 10.036837 9.153041 10.117113 29 C 6.301646 8.686114 8.853548 8.413894 9.368668 30 C 4.985232 7.535778 7.631958 7.028701 7.982169 31 C 8.197729 10.693177 11.302268 10.584114 11.548465 32 H 7.360166 6.738835 5.279047 4.630368 3.695601 33 H 7.417539 7.312007 2.681667 4.964223 4.653027 34 H 2.934848 2.588891 4.472314 2.436834 2.758651 35 H 6.173374 2.683119 4.499247 6.012229 6.312857 36 H 3.746029 5.608855 3.088044 3.329357 4.065824 37 H 2.444980 6.542021 8.104419 5.261913 6.109639 38 H 4.422632 8.091776 9.417736 7.191957 8.108470 39 H 6.775681 9.925183 11.156938 9.470570 10.413579 40 H 7.129392 9.154664 9.004800 9.037168 9.974844 41 H 4.921699 7.098909 6.709291 6.585199 7.511236 42 H 5.273815 6.513181 2.260239 3.356489 3.552825 43 H 4.718875 6.960420 3.799046 2.588043 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616552 6.142316 0.000000 10 N 15.685357 14.231591 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191559 14.597072 13 C 3.609427 2.431936 1.454778 4.897538 12.343180 14 C 4.488327 2.867604 2.438336 3.775516 11.377346 15 C 4.920703 3.702437 3.267600 3.605454 10.987174 16 C 5.561559 4.195158 4.197730 4.017257 11.127035 17 C 6.137021 5.131198 5.121686 4.814060 11.366337 18 C 6.382977 5.788911 5.479119 5.081117 11.230667 19 C 5.594178 5.257292 4.679316 5.042615 11.460169 20 C 4.696082 4.176205 3.468321 4.537819 11.505025 21 C 5.778298 4.326974 3.755864 2.409768 9.955302 22 C 7.086855 5.391574 5.042477 1.300380 8.874982 23 C 9.194620 7.252161 7.177537 2.308080 7.765982 24 C 9.303399 7.563164 7.249568 1.377761 6.863454 25 C 10.631011 8.975581 8.576607 2.459708 5.388455 26 C 11.808602 10.034605 9.740161 3.741298 4.831502 27 C 13.043615 11.336923 10.975914 4.879893 3.508956 28 C 13.217001 11.684064 11.179749 5.072738 2.596025 29 C 12.186426 10.799156 10.191803 4.226262 3.509488 30 C 10.858126 9.424806 8.850834 2.840427 4.833000 31 C 14.578864 13.092914 12.552497 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570243 16.176774 33 H 2.152620 3.226325 2.129031 7.332857 14.510760 34 H 5.896217 4.207651 4.476576 4.108945 11.209522 35 H 7.424184 6.873112 6.558871 5.486148 10.942519 36 H 6.020605 4.873107 4.030343 2.567512 9.719341 37 H 10.054175 8.029584 8.069868 3.351359 7.730141 38 H 11.848014 9.945573 9.786073 4.095846 5.635114 39 H 13.955090 12.176419 11.879931 5.845409 3.488080 40 H 12.507346 11.277443 10.570522 4.860663 3.489044 41 H 10.080362 8.798060 8.124238 2.466768 5.651412 42 H 3.931693 3.305276 2.069824 4.942957 12.127865 43 H 4.146696 2.794014 2.086120 5.117247 12.439606 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622119 1.516442 0.000000 15 C 4.639581 4.124010 2.681372 1.558979 0.000000 16 C 5.038917 5.058941 3.891799 2.586688 1.482521 17 C 5.741048 5.744821 4.982674 3.820428 2.455131 18 C 6.290683 5.863800 5.295754 4.364615 2.818144 19 C 5.728204 4.914956 4.479237 3.863548 2.420392 20 C 4.797748 3.855406 3.152172 2.664904 1.472724 21 C 5.476494 4.791353 2.596611 1.470540 1.576499 22 C 6.613600 6.176336 3.880155 2.616507 2.672594 23 C 8.507807 8.406014 6.081574 4.784516 4.870059 24 C 8.800161 8.378479 6.033405 4.829404 4.727096 25 C 10.200039 9.648555 7.311291 6.184449 5.969981 26 C 11.284427 10.870032 8.489005 7.328774 7.190633 27 C 12.577290 12.062444 9.693894 8.580504 8.369460 28 C 12.886576 12.165958 9.871605 8.846078 8.513304 29 C 11.959496 11.097365 8.888223 7.934192 7.521153 30 C 10.593847 9.792723 7.559980 6.563196 6.186586 31 C 14.286217 13.505086 11.233798 10.244270 9.875957 32 H 1.080321 3.136817 4.463654 4.876405 5.404408 33 H 3.152183 1.080358 2.873084 4.069463 4.440985 34 H 5.143182 5.496507 4.171192 2.767089 2.224958 35 H 7.355655 6.912070 6.324329 5.354476 3.798217 36 H 5.945231 4.882841 2.758698 2.182529 2.210378 37 H 9.280294 9.329210 7.024291 5.723890 5.842381 38 H 11.211069 10.983559 8.586110 7.380689 7.361917 39 H 13.430250 13.002565 10.608926 9.474836 9.309592 40 H 12.390263 11.378777 9.275667 8.418262 7.923433 41 H 9.917765 8.981334 6.849038 5.938963 5.478824 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900254 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090795 4.137316 4.655359 4.585752 3.876529 23 C 4.717304 5.573244 6.314637 6.618034 6.136128 24 C 4.828347 5.572119 6.005371 6.185090 5.775187 25 C 6.087108 6.657019 6.902168 7.105839 6.843742 26 C 7.162883 7.720500 8.079673 8.393238 8.150248 27 C 8.370663 8.825281 9.051636 9.365679 9.214151 28 C 8.646592 9.002956 9.003515 9.226746 9.159911 29 C 7.790564 8.120990 7.973764 8.082274 8.028703 30 C 6.477334 6.906793 6.855299 6.938427 6.787319 31 C 10.013397 10.298318 10.215746 10.443245 10.444324 32 H 5.561178 6.184707 6.860834 6.453648 5.634461 33 H 5.549168 6.153425 6.028684 4.910541 3.897425 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700084 2.727557 37 H 5.537136 6.335496 7.166597 7.576996 7.139972 38 H 7.215557 7.847139 8.389593 8.767522 8.461553 39 H 9.234963 9.690653 9.989209 10.361361 10.210520 40 H 8.286162 8.528767 8.200431 8.226058 8.248205 41 H 5.925127 6.329663 6.127208 6.074054 5.923712 42 H 4.313666 5.252707 5.269973 4.253008 2.952577 43 H 4.671885 5.866792 6.283198 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098631 4.722051 3.021737 2.507079 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127727 4.132242 3.772892 2.485695 1.400650 31 C 8.831538 7.726902 6.621071 5.705511 4.230507 32 H 6.302921 7.329211 9.053117 9.467226 10.897092 33 H 5.004385 6.455932 8.790451 8.600215 9.774272 34 H 2.961720 3.061180 4.264148 4.677280 6.023760 35 H 4.871055 5.274412 6.687663 6.291455 7.003184 36 H 1.085495 2.131791 4.486835 3.912323 4.945767 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293837 4.840721 2.721579 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951830 6.156564 5.897185 4.634957 3.406515 41 H 4.471693 3.734287 4.039987 2.676527 2.147024 42 H 2.751395 4.143531 6.477889 6.199787 7.344964 43 H 3.084931 4.113281 6.090408 6.132864 7.408643 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919755 13.240227 13.622340 12.748771 11.372900 33 H 11.053142 12.175983 12.160690 11.019285 9.770214 34 H 6.953223 8.232123 8.680484 7.967995 6.638317 35 H 8.128484 8.984335 8.856076 7.845323 6.853557 36 H 6.264975 7.329786 7.313121 6.227932 4.937241 37 H 2.911324 4.245370 5.282062 5.311278 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604377 9.719727 9.744408 8.660264 7.392399 43 H 8.499644 9.715709 9.968797 9.065239 7.751011 31 32 33 34 35 31 C 0.000000 32 H 15.035610 0.000000 33 H 13.451334 4.168234 0.000000 34 H 10.077241 5.535121 6.123604 0.000000 35 H 9.982366 7.894441 7.019770 4.186018 0.000000 36 H 8.632463 6.869211 4.860578 3.972650 5.117557 37 H 6.624292 9.746875 9.768089 4.956045 7.481310 38 H 4.586826 11.772942 11.264001 6.845304 8.501802 39 H 2.673777 14.053727 13.154554 9.015644 9.904685 40 H 2.673985 13.224173 11.203546 8.584142 8.006886 41 H 4.600515 10.744655 8.888652 6.237838 6.164528 42 H 11.052892 5.194037 2.567932 4.798252 6.240315 43 H 11.330585 4.807527 3.518179 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614230 2.249152 0.000000 39 H 8.328836 4.697408 2.460373 0.000000 40 H 6.550596 6.333409 4.958905 4.301268 0.000000 41 H 4.134835 4.787081 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832322 10.686554 8.928418 43 H 3.237852 6.969146 8.527028 10.582994 9.506620 41 42 43 41 H 0.000000 42 H 6.577356 0.000000 43 H 7.127000 1.780559 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): 0.3272169 0.0637437 0.0618389 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 2865.8975636325 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000028 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 51. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1897 23. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 51. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 730 585. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000020 -0.000000168 -0.000001071 2 9 -0.000000188 0.000001495 0.000000321 3 9 -0.000000140 0.000001357 0.000000862 4 8 -0.000000162 0.000000892 -0.000000913 5 1 -0.000000193 0.000001345 -0.000001090 6 7 -0.000000302 0.000002695 -0.000000197 7 7 -0.000000303 0.000001927 -0.000000839 8 7 -0.000000191 0.000001707 -0.000000402 9 7 0.000000055 -0.000000726 0.000000087 10 7 0.000000473 -0.000003905 0.000001015 11 6 -0.000000287 0.000002671 -0.000000706 12 6 -0.000000238 0.000002189 -0.000000093 13 6 -0.000000153 0.000001050 -0.000000278 14 6 -0.000000108 0.000000833 -0.000000392 15 6 -0.000000133 0.000000950 0.000000223 16 6 -0.000000093 0.000001073 0.000000031 17 6 -0.000000091 0.000001305 0.000000479 18 6 -0.000000082 0.000001346 0.000001104 19 6 -0.000000070 0.000001185 0.000001263 20 6 -0.000000064 0.000001226 0.000000741 21 6 -0.000000004 0.000000267 -0.000000089 22 6 0.000000004 -0.000000245 -0.000000363 23 6 0.000000056 -0.000000851 -0.000000846 24 6 0.000000103 -0.000001084 -0.000000331 25 6 0.000000189 -0.000001736 -0.000000095 26 6 0.000000245 -0.000002151 -0.000000436 27 6 0.000000296 -0.000002785 -0.000000146 28 6 0.000000334 -0.000002817 0.000000515 29 6 0.000000317 -0.000002408 0.000000774 30 6 0.000000217 -0.000001884 0.000000538 31 6 0.000000427 -0.000003462 0.000000696 32 1 -0.000000371 0.000002979 -0.000000985 33 1 -0.000000205 0.000001976 0.000000365 34 1 -0.000000138 0.000001061 -0.000000454 35 1 -0.000000075 0.000001151 0.000001467 36 1 0.000000005 0.000000063 0.000000284 37 1 0.000000069 -0.000001090 -0.000001241 38 1 0.000000192 -0.000002053 -0.000000864 39 1 0.000000323 -0.000003069 -0.000000388 40 1 0.000000336 -0.000002527 0.000001285 41 1 0.000000192 -0.000001519 0.000000817 42 1 -0.000000093 0.000000900 0.000000084 43 1 -0.000000129 0.000000838 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003905 RMS 0.000001146 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 0.000000020 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 29 56 DE= -1.36D-12 DEPred=-2.16D-11 R= 6.32D-02 Trust test= 6.32D-02 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00038 0.00197 0.00275 0.00483 0.00921 Eigenvalues --- 0.01081 0.01479 0.01535 0.01692 0.01793 Eigenvalues --- 0.01811 0.01880 0.01914 0.02060 0.02080 Eigenvalues --- 0.02099 0.02145 0.02151 0.02178 0.02184 Eigenvalues --- 0.02195 0.02207 0.02219 0.02234 0.02349 Eigenvalues --- 0.02449 0.02513 0.02553 0.02575 0.02677 Eigenvalues --- 0.03005 0.03588 0.04479 0.05200 0.05640 Eigenvalues --- 0.05869 0.05923 0.06718 0.06826 0.07159 Eigenvalues --- 0.08087 0.08396 0.09167 0.10630 0.12602 Eigenvalues --- 0.12862 0.14797 0.15062 0.15821 0.15951 Eigenvalues --- 0.15984 0.15994 0.16002 0.16007 0.16084 Eigenvalues --- 0.16415 0.17040 0.18922 0.19867 0.20981 Eigenvalues --- 0.22007 0.22159 0.22760 0.22912 0.23857 Eigenvalues --- 0.24000 0.24303 0.24482 0.24726 0.24979 Eigenvalues --- 0.25146 0.25811 0.26136 0.27562 0.28670 Eigenvalues --- 0.29878 0.30073 0.30656 0.32253 0.32740 Eigenvalues --- 0.33290 0.33661 0.34332 0.34690 0.34981 Eigenvalues --- 0.35054 0.35257 0.35291 0.35384 0.35428 Eigenvalues --- 0.35464 0.35466 0.35563 0.35712 0.35950 Eigenvalues --- 0.36090 0.36610 0.38653 0.40625 0.42500 Eigenvalues --- 0.42521 0.44096 0.45705 0.45818 0.46191 Eigenvalues --- 0.46557 0.47757 0.47902 0.48900 0.50248 Eigenvalues --- 0.50976 0.51704 0.52025 0.52778 0.54287 Eigenvalues --- 0.54863 0.56485 0.56844 0.58541 0.61330 Eigenvalues --- 0.64549 0.68721 1.29833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-5.78075281D-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: 0.82518 0.17482 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 -0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 -0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 0.00000 -0.00000 2.54164 R30 2.05692 0.00000 -0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 3.07234 D55 -2.47346 0.00000 0.00000 0.00000 0.00000 -2.47345 D56 0.52560 0.00000 0.00000 0.00000 0.00000 0.52560 D57 1.24221 -0.00000 0.00000 -0.00000 0.00000 1.24221 D58 -2.04192 -0.00000 0.00000 0.00000 0.00000 -2.04192 D59 -0.20288 0.00000 0.00000 0.00000 0.00000 -0.20288 D60 -2.55640 0.00000 -0.00000 0.00000 0.00000 -2.55640 D61 2.32291 0.00000 0.00000 0.00000 0.00000 2.32291 D62 -0.03062 0.00000 -0.00000 0.00000 0.00000 -0.03061 D63 3.13487 -0.00000 0.00000 -0.00000 0.00000 3.13487 D64 -0.20872 0.00000 0.00000 0.00000 0.00000 -0.20872 D65 -0.02157 0.00000 0.00000 -0.00000 -0.00000 -0.02157 D66 2.91802 0.00000 0.00000 -0.00000 0.00000 2.91802 D67 -2.83055 0.00000 0.00000 -0.00000 -0.00000 -2.83055 D68 0.51542 0.00000 0.00000 -0.00000 0.00000 0.51542 D69 0.50887 -0.00000 0.00000 -0.00000 -0.00000 0.50887 D70 -2.42834 -0.00000 0.00000 -0.00000 -0.00000 -2.42834 D71 -0.27323 0.00000 -0.00000 0.00000 0.00000 -0.27323 D72 2.64857 -0.00000 -0.00000 0.00000 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0.01647 D91 0.00695 -0.00000 0.00000 -0.00000 0.00000 0.00695 D92 -3.12607 0.00000 0.00000 -0.00000 0.00000 -3.12606 D93 3.13518 0.00000 -0.00000 0.00000 0.00000 3.13518 D94 -0.00504 0.00000 -0.00000 0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 -0.00000 0.00000 -0.00000 -0.00548 D96 3.13748 0.00000 -0.00000 0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 -0.00000 0.00000 -0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12956 -0.00000 -0.00000 0.00000 -0.00000 3.12956 D100 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D101 -0.00133 -0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D103 3.13611 -0.00000 -0.00000 0.00000 -0.00000 3.13611 D104 -0.00315 0.00000 -0.00000 0.00000 0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 -0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.120963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618128 5.312587 7.284431 2 9 0 -1.113997 7.942133 3.832625 3 9 0 3.890598 9.618381 3.870328 4 8 0 3.106221 5.627729 4.901541 5 1 0 3.255435 5.388008 3.965261 6 7 0 5.272907 7.439832 0.955621 7 7 0 4.363242 6.039333 2.465095 8 7 0 4.956401 7.080644 3.087588 9 7 0 2.048750 7.544106 8.478211 10 7 0 -0.372941 9.400900 15.457656 11 6 0 4.576198 6.301035 1.187998 12 6 0 5.490157 7.904706 2.173831 13 6 0 4.935429 7.172736 4.539297 14 6 0 3.532499 6.929899 5.061229 15 6 0 2.417086 8.010126 4.922025 16 6 0 1.059373 7.519469 4.584770 17 6 0 0.115834 8.375082 4.148257 18 6 0 0.349406 9.805991 4.257562 19 6 0 1.638411 10.186031 4.202720 20 6 0 2.662350 9.349265 4.360358 21 6 0 3.065470 7.582003 6.293760 22 6 0 2.282569 6.923118 7.359868 23 6 0 0.985115 5.532053 8.862342 24 6 0 1.313419 6.768397 9.347573 25 6 0 0.950695 7.317983 10.667573 26 6 0 0.329372 6.523591 11.640424 27 6 0 -0.014653 7.054606 12.873220 28 6 0 0.265963 8.398118 13.149935 29 6 0 0.891182 9.200913 12.189857 30 6 0 1.229497 8.659366 10.958744 31 6 0 -0.087945 8.953645 14.428294 32 1 0 4.216053 5.648219 0.406192 33 1 0 6.011142 8.812954 2.439978 34 1 0 0.827466 6.468514 4.705281 35 1 0 -0.477382 10.443506 4.565414 36 1 0 3.693271 8.374091 6.689693 37 1 0 0.411231 4.748237 9.334513 38 1 0 0.117385 5.478753 11.441333 39 1 0 -0.494717 6.436552 13.623393 40 1 0 1.106724 10.240151 12.411399 41 1 0 1.713402 9.271418 10.207050 42 1 0 5.320192 8.149258 4.822491 43 1 0 5.578065 6.392558 4.956269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127766 0.000000 3 F 5.946434 5.277992 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701804 5.062913 4.278844 0.977932 0.000000 6 N 7.611598 7.022963 3.892605 4.852683 4.163905 7 N 5.593729 5.957427 3.873971 2.772325 1.975337 8 N 5.646555 6.176324 2.861595 2.970615 2.555115 9 N 2.567143 5.634081 5.378439 4.193246 5.145053 10 N 9.353088 11.739613 12.348734 11.737672 12.702109 11 C 6.847898 6.485798 4.320848 4.050256 3.207994 12 C 6.915918 6.809394 2.893678 4.278805 3.812738 13 C 4.690459 6.138967 2.742329 2.421625 2.517370 14 C 3.350095 4.911620 2.962164 1.379442 1.911895 15 C 3.673692 3.695938 2.421526 2.480150 2.914401 16 C 3.531389 2.338355 3.596066 2.805104 3.122436 17 C 4.633719 1.341475 3.983952 4.130109 4.337418 18 C 5.564375 2.407507 3.567238 5.047039 5.296133 19 C 5.766092 3.570406 2.346286 4.839518 5.068746 20 C 5.092678 4.064397 1.349499 3.786784 4.024849 21 C 2.868184 4.863622 3.271191 2.399817 3.204935 22 C 1.743842 5.001649 4.693302 2.898243 3.850505 23 C 1.714255 5.959262 7.075317 4.494017 5.399676 24 C 2.543381 6.138783 6.690625 4.927724 5.886101 25 C 3.989076 7.167219 7.754831 6.383602 7.345585 26 C 4.701287 8.065811 9.090350 7.343433 8.292137 27 C 6.077431 9.150335 10.142781 8.678912 9.634458 28 C 6.764096 9.429977 10.036839 9.153040 10.117112 29 C 6.301646 8.686115 8.853550 8.413894 9.368668 30 C 4.985232 7.535778 7.631960 7.028700 7.982169 31 C 8.197729 10.693182 11.302271 10.584113 11.548464 32 H 7.360165 6.738837 5.279048 4.630368 3.695601 33 H 7.417537 7.312004 2.681664 4.964223 4.653027 34 H 2.934848 2.588891 4.472314 2.436835 2.758652 35 H 6.173374 2.683119 4.499247 6.012229 6.312858 36 H 3.746029 5.608855 3.088044 3.329357 4.065824 37 H 2.444980 6.542023 8.104419 5.261912 6.109638 38 H 4.422632 8.091784 9.417737 7.191955 8.108468 39 H 6.775681 9.925191 11.156939 9.470568 10.413578 40 H 7.129392 9.154663 9.004802 9.037168 9.974844 41 H 4.921699 7.098906 6.709293 6.585199 7.511236 42 H 5.273815 6.513181 2.260238 3.356490 3.552825 43 H 4.718874 6.960420 3.799046 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616553 6.142316 0.000000 10 N 15.685356 14.231591 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191559 14.597072 13 C 3.609427 2.431936 1.454778 4.897538 12.343179 14 C 4.488326 2.867604 2.438336 3.775516 11.377345 15 C 4.920702 3.702439 3.267601 3.605455 10.987175 16 C 5.561558 4.195160 4.197731 4.017258 11.127038 17 C 6.137020 5.131201 5.121686 4.814062 11.366341 18 C 6.382976 5.788914 5.479120 5.081119 11.230671 19 C 5.594178 5.257295 4.679317 5.042616 11.460172 20 C 4.696081 4.176207 3.468322 4.537821 11.505028 21 C 5.778297 4.326975 3.755864 2.409768 9.955303 22 C 7.086854 5.391575 5.042476 1.300380 8.874982 23 C 9.194619 7.252161 7.177536 2.308080 7.765981 24 C 9.303399 7.563164 7.249567 1.377761 6.863453 25 C 10.631010 8.975581 8.576607 2.459708 5.388455 26 C 11.808601 10.034604 9.740160 3.741297 4.831501 27 C 13.043614 11.336923 10.975913 4.879893 3.508956 28 C 13.217001 11.684065 11.179749 5.072738 2.596025 29 C 12.186427 10.799157 10.191803 4.226263 3.509488 30 C 10.858126 9.424808 8.850834 2.840427 4.833000 31 C 14.578864 13.092914 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176775 33 H 2.152619 3.226325 2.129031 7.332856 14.510759 34 H 5.896215 4.207653 4.476577 4.108946 11.209524 35 H 7.424183 6.873116 6.558872 5.486150 10.942525 36 H 6.020604 4.873108 4.030343 2.567512 9.719341 37 H 10.054174 8.029584 8.069867 3.351359 7.730141 38 H 11.848012 9.945572 9.786071 4.095845 5.635114 39 H 13.955089 12.176418 11.879930 5.845408 3.488080 40 H 12.507347 11.277444 10.570523 4.860663 3.489044 41 H 10.080363 8.798061 8.124239 2.466769 5.651412 42 H 3.931693 3.305276 2.069824 4.942957 12.127864 43 H 4.146696 2.794013 2.086120 5.117245 12.439603 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639582 4.124009 2.681372 1.558979 0.000000 16 C 5.038918 5.058940 3.891799 2.586688 1.482521 17 C 5.741050 5.744819 4.982674 3.820428 2.455131 18 C 6.290685 5.863799 5.295754 4.364615 2.818145 19 C 5.728206 4.914955 4.479237 3.863548 2.420392 20 C 4.797749 3.855404 3.152172 2.664904 1.472724 21 C 5.476494 4.791352 2.596611 1.470540 1.576499 22 C 6.613600 6.176335 3.880154 2.616507 2.672594 23 C 8.507806 8.406013 6.081574 4.784516 4.870060 24 C 8.800160 8.378478 6.033404 4.829403 4.727097 25 C 10.200039 9.648554 7.311291 6.184449 5.969982 26 C 11.284427 10.870030 8.489003 7.328773 7.190635 27 C 12.577290 12.062443 9.693893 8.580504 8.369461 28 C 12.886576 12.165957 9.871604 8.846077 8.513306 29 C 11.959497 11.097365 8.888224 7.934192 7.521153 30 C 10.593848 9.792723 7.559980 6.563197 6.186587 31 C 14.286218 13.505086 11.233797 10.244269 9.875958 32 H 1.080321 3.136817 4.463654 4.876405 5.404409 33 H 3.152182 1.080358 2.873084 4.069462 4.440983 34 H 5.143182 5.496506 4.171192 2.767089 2.224958 35 H 7.355656 6.912069 6.324329 5.354476 3.798217 36 H 5.945231 4.882840 2.758698 2.182528 2.210378 37 H 9.280293 9.329209 7.024291 5.723890 5.842382 38 H 11.211068 10.983557 8.586107 7.380688 7.361919 39 H 13.430249 13.002563 10.608923 9.474835 9.309594 40 H 12.390264 11.378778 9.275668 8.418263 7.923433 41 H 9.917766 8.981335 6.849040 5.938964 5.478824 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900254 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090795 4.137316 4.655360 4.585752 3.876529 23 C 4.717304 5.573245 6.314639 6.618035 6.136129 24 C 4.828348 5.572121 6.005373 6.185091 5.775188 25 C 6.087110 6.657021 6.902171 7.105841 6.843744 26 C 7.162886 7.720505 8.079678 8.393241 8.150250 27 C 8.370666 8.825286 9.051642 9.365683 9.214154 28 C 8.646594 9.002960 9.003519 9.226749 9.159913 29 C 7.790565 8.120991 7.973766 8.082275 8.028705 30 C 6.477334 6.906793 6.855300 6.938427 6.787320 31 C 10.013400 10.298321 10.215750 10.443249 10.444327 32 H 5.561179 6.184709 6.860837 6.453650 5.634462 33 H 5.549166 6.153422 6.028680 4.910537 3.897422 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700083 2.727557 37 H 5.537136 6.335497 7.166598 7.576997 7.139973 38 H 7.215561 7.847145 8.389600 8.767526 8.461555 39 H 9.234967 9.690659 9.989216 10.361366 10.210523 40 H 8.286162 8.528767 8.200432 8.226058 8.248207 41 H 5.925125 6.329661 6.127206 6.074053 5.923712 42 H 4.313666 5.252706 5.269973 4.253008 2.952577 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098630 4.722051 3.021736 2.507079 1.401264 27 C 7.283860 5.974242 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953960 3.764837 2.422049 30 C 5.127727 4.132242 3.772892 2.485695 1.400650 31 C 8.831539 7.726902 6.621071 5.705511 4.230507 32 H 6.302921 7.329211 9.053116 9.467226 10.897092 33 H 5.004383 6.455931 8.790450 8.600213 9.774271 34 H 2.961720 3.061180 4.264149 4.677281 6.023762 35 H 4.871055 5.274413 6.687664 6.291457 7.003188 36 H 1.085495 2.131791 4.486835 3.912323 4.945767 37 H 4.931673 3.482993 1.080118 2.212501 2.944769 38 H 6.293837 4.840720 2.721579 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951831 6.156565 5.897185 4.634957 3.406515 41 H 4.471694 3.734288 4.039987 2.676527 2.147024 42 H 2.751396 4.143531 6.477888 6.199787 7.344964 43 H 3.084930 4.113280 6.090407 6.132863 7.408641 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919754 13.240226 13.622340 12.748772 11.372901 33 H 11.053140 12.175982 12.160689 11.019285 9.770214 34 H 6.953226 8.232126 8.680486 7.967995 6.638318 35 H 8.128490 8.984342 8.856081 7.845325 6.853557 36 H 6.264974 7.329785 7.313121 6.227933 4.937242 37 H 2.911325 4.245370 5.282062 5.311278 4.313307 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604376 9.719726 9.744408 8.660265 7.392401 43 H 8.499640 9.715705 9.968795 9.065238 7.751011 31 32 33 34 35 31 C 0.000000 32 H 15.035610 0.000000 33 H 13.451333 4.168234 0.000000 34 H 10.077243 5.535122 6.123601 0.000000 35 H 9.982371 7.894444 7.019766 4.186019 0.000000 36 H 8.632463 6.869211 4.860577 3.972651 5.117557 37 H 6.624292 9.746874 9.768087 4.956046 7.481312 38 H 4.586826 11.772941 11.263998 6.845308 8.501810 39 H 2.673777 14.053726 13.154552 9.015648 9.904693 40 H 2.673985 13.224174 11.203546 8.584142 8.006886 41 H 4.600514 10.744656 8.888653 6.237837 6.164525 42 H 11.052892 5.194037 2.567932 4.798252 6.240314 43 H 11.330582 4.807527 3.518180 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614229 2.249153 0.000000 39 H 8.328835 4.697408 2.460373 0.000000 40 H 6.550598 6.333409 4.958905 4.301268 0.000000 41 H 4.134837 4.787080 4.295933 4.958191 2.483075 42 H 2.486738 7.484863 8.832319 10.686552 8.928419 43 H 3.237851 6.969145 8.527023 10.582989 9.506621 41 42 43 41 H 0.000000 42 H 6.577358 0.000000 43 H 7.127002 1.780559 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): 0.3272169 0.0637437 0.0618389 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 2865.8975186377 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2328. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2230 2145. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2328. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2477 2423. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 2 cycles NFock= 2 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 -0.000000047 -0.000000245 -0.000001051 2 9 -0.000000182 0.000001489 0.000000329 3 9 -0.000000148 0.000001365 0.000000866 4 8 -0.000000131 0.000000923 -0.000001002 5 1 -0.000000197 0.000001349 -0.000001066 6 7 -0.000000308 0.000002684 -0.000000179 7 7 -0.000000341 0.000001966 -0.000000932 8 7 -0.000000183 0.000001777 -0.000000287 9 7 -0.000000024 -0.000000768 0.000000095 10 7 0.000000454 -0.000003880 0.000001010 11 6 -0.000000328 0.000002615 -0.000000716 12 6 -0.000000177 0.000002119 -0.000000141 13 6 -0.000000155 0.000001047 -0.000000271 14 6 -0.000000123 0.000000805 -0.000000405 15 6 -0.000000048 0.000000908 0.000000194 16 6 -0.000000122 0.000001101 0.000000041 17 6 -0.000000137 0.000001262 0.000000478 18 6 -0.000000008 0.000001346 0.000001119 19 6 -0.000000056 0.000001210 0.000001221 20 6 -0.000000109 0.000001261 0.000000761 21 6 -0.000000015 0.000000298 -0.000000100 22 6 0.000000033 -0.000000204 -0.000000319 23 6 0.000000089 -0.000000774 -0.000000874 24 6 0.000000119 -0.000001074 -0.000000280 25 6 0.000000207 -0.000001729 -0.000000108 26 6 0.000000264 -0.000002107 -0.000000515 27 6 0.000000260 -0.000002709 -0.000000123 28 6 0.000000325 -0.000002826 0.000000521 29 6 0.000000333 -0.000002423 0.000000819 30 6 0.000000226 -0.000001984 0.000000534 31 6 0.000000446 -0.000003503 0.000000676 32 1 -0.000000378 0.000002990 -0.000000998 33 1 -0.000000207 0.000001986 0.000000392 34 1 -0.000000141 0.000001038 -0.000000454 35 1 -0.000000089 0.000001151 0.000001482 36 1 0.000000013 0.000000076 0.000000307 37 1 0.000000062 -0.000001093 -0.000001236 38 1 0.000000162 -0.000002055 -0.000000866 39 1 0.000000294 -0.000003060 -0.000000402 40 1 0.000000357 -0.000002541 0.000001296 41 1 0.000000223 -0.000001522 0.000000826 42 1 -0.000000096 0.000000909 0.000000096 43 1 -0.000000113 0.000000821 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003880 RMS 0.000001147 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 0.000000037 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 29 57 DE= 2.73D-12 DEPred=-1.12D-12 R=-2.43D+00 Trust test=-2.43D+00 RLast= 1.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00047 0.00205 0.00268 0.00493 0.00849 Eigenvalues --- 0.01172 0.01446 0.01541 0.01669 0.01794 Eigenvalues --- 0.01812 0.01881 0.01914 0.02045 0.02080 Eigenvalues --- 0.02098 0.02145 0.02152 0.02181 0.02191 Eigenvalues --- 0.02203 0.02206 0.02219 0.02237 0.02366 Eigenvalues --- 0.02442 0.02511 0.02555 0.02580 0.02658 Eigenvalues --- 0.02999 0.03584 0.04500 0.05263 0.05629 Eigenvalues --- 0.05817 0.05962 0.06716 0.06798 0.07181 Eigenvalues --- 0.08144 0.08502 0.09155 0.10278 0.12557 Eigenvalues --- 0.13046 0.14643 0.14958 0.15823 0.15953 Eigenvalues --- 0.15982 0.15993 0.16001 0.16007 0.16086 Eigenvalues --- 0.16291 0.17007 0.18912 0.20172 0.20970 Eigenvalues --- 0.21997 0.22237 0.22715 0.22929 0.23847 Eigenvalues --- 0.24017 0.24264 0.24480 0.24727 0.24979 Eigenvalues --- 0.25149 0.25821 0.26164 0.27631 0.28641 Eigenvalues --- 0.29886 0.30421 0.30689 0.32096 0.32748 Eigenvalues --- 0.33363 0.33935 0.34355 0.34707 0.34983 Eigenvalues --- 0.35062 0.35265 0.35291 0.35386 0.35434 Eigenvalues --- 0.35465 0.35487 0.35572 0.35710 0.35954 Eigenvalues --- 0.36094 0.36525 0.38806 0.40593 0.42499 Eigenvalues --- 0.42549 0.44272 0.45780 0.45798 0.46035 Eigenvalues --- 0.46582 0.47520 0.47911 0.48925 0.50333 Eigenvalues --- 0.51090 0.51815 0.51905 0.52875 0.54239 Eigenvalues --- 0.55030 0.56575 0.56999 0.58550 0.61274 Eigenvalues --- 0.64568 0.69239 1.29835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.05949932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.26522 0.73478 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 -0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 -0.00000 0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 -0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 -0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 0.00000 -0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 0.00000 -0.00000 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1.79467 0.00000 -0.00000 0.00000 -0.00000 1.79467 A4 1.79475 -0.00000 0.00000 -0.00000 0.00000 1.79475 A5 1.91189 -0.00000 -0.00000 0.00000 -0.00000 1.91189 A6 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A7 2.27402 0.00000 0.00000 -0.00000 -0.00000 2.27402 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99894 0.00000 -0.00000 0.00000 -0.00000 1.99894 A10 2.15931 -0.00000 -0.00000 0.00000 -0.00000 2.15931 A11 2.12493 -0.00000 0.00000 -0.00000 0.00000 2.12493 A12 1.92450 0.00000 0.00000 -0.00000 0.00000 1.92450 A13 2.21673 0.00000 0.00000 0.00000 0.00000 2.21673 A14 2.14194 -0.00000 -0.00000 -0.00000 -0.00000 2.14194 A15 1.92480 -0.00000 -0.00000 0.00000 0.00000 1.92480 A16 1.88779 -0.00000 0.00000 -0.00000 -0.00000 1.88779 A17 1.90383 0.00000 0.00000 -0.00000 -0.00000 1.90383 A18 1.96234 0.00000 -0.00000 -0.00000 -0.00000 1.96234 A19 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A20 1.91090 0.00000 0.00000 -0.00000 -0.00000 1.91090 A21 1.97927 -0.00000 -0.00000 0.00000 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0.00000 2.11656 A59 2.08734 -0.00000 -0.00000 0.00000 0.00000 2.08734 A60 2.07928 -0.00000 -0.00000 -0.00000 -0.00000 2.07928 A61 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A62 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A63 2.07598 -0.00000 -0.00000 -0.00000 -0.00000 2.07598 A64 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A65 2.10262 0.00000 -0.00000 0.00000 -0.00000 2.10262 A66 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A67 2.09970 -0.00000 -0.00000 -0.00000 -0.00000 2.09970 A68 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A69 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A70 2.08765 -0.00000 -0.00000 -0.00000 -0.00000 2.08765 A71 2.09284 -0.00000 -0.00000 0.00000 -0.00000 2.09284 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A74 2.07795 -0.00000 -0.00000 0.00000 0.00000 2.07795 A75 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A76 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 A77 3.14159 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3.07234 D55 -2.47345 0.00000 -0.00000 0.00000 0.00000 -2.47345 D56 0.52560 -0.00000 -0.00000 0.00000 0.00000 0.52560 D57 1.24221 0.00000 -0.00000 0.00000 0.00000 1.24221 D58 -2.04192 0.00000 -0.00000 0.00000 0.00000 -2.04192 D59 -0.20288 -0.00000 -0.00000 0.00000 0.00000 -0.20288 D60 -2.55640 -0.00000 -0.00000 0.00000 0.00000 -2.55640 D61 2.32291 -0.00000 -0.00000 0.00000 0.00000 2.32291 D62 -0.03061 -0.00000 -0.00000 0.00000 -0.00000 -0.03062 D63 3.13487 0.00000 -0.00000 0.00000 0.00000 3.13487 D64 -0.20872 0.00000 -0.00000 0.00000 0.00000 -0.20872 D65 -0.02157 0.00000 0.00000 0.00000 0.00000 -0.02157 D66 2.91802 0.00000 -0.00000 0.00000 0.00000 2.91802 D67 -2.83055 -0.00000 0.00000 0.00000 0.00000 -2.83055 D68 0.51542 0.00000 -0.00000 0.00000 0.00000 0.51542 D69 0.50887 -0.00000 0.00000 0.00000 0.00000 0.50887 D70 -2.42834 0.00000 0.00000 0.00000 0.00000 -2.42834 D71 -0.27323 -0.00000 -0.00000 -0.00000 -0.00000 -0.27323 D72 2.64857 -0.00000 -0.00000 -0.00000 -0.00000 2.64857 D73 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0.00000 -0.00000 -0.00000 -0.00000 0.00695 D92 -3.12606 -0.00000 -0.00000 0.00000 -0.00000 -3.12607 D93 3.13518 -0.00000 -0.00000 0.00000 0.00000 3.13518 D94 -0.00504 -0.00000 -0.00000 0.00000 -0.00000 -0.00504 D95 -0.00548 0.00000 0.00000 0.00000 0.00000 -0.00548 D96 3.13748 -0.00000 0.00000 -0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 0.00000 0.00000 -0.00000 0.00000 3.12956 D100 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 -0.00000 -0.00000 0.00000 0.00000 -0.00315 D105 0.00277 0.00000 0.00000 -0.00000 0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 -0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.537120D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618130 5.312587 7.284431 2 9 0 -1.113999 7.942131 3.832629 3 9 0 3.890595 9.618381 3.870324 4 8 0 3.106221 5.627729 4.901540 5 1 0 3.255436 5.388008 3.965260 6 7 0 5.272911 7.439831 0.955620 7 7 0 4.363241 6.039335 2.465094 8 7 0 4.956401 7.080645 3.087587 9 7 0 2.048750 7.544106 8.478211 10 7 0 -0.372942 9.400900 15.457655 11 6 0 4.576199 6.301035 1.187997 12 6 0 5.490160 7.904705 2.173831 13 6 0 4.935429 7.172737 4.539296 14 6 0 3.532499 6.929900 5.061229 15 6 0 2.417085 8.010126 4.922025 16 6 0 1.059373 7.519468 4.584771 17 6 0 0.115832 8.375081 4.148259 18 6 0 0.349404 9.805990 4.257565 19 6 0 1.638408 10.186030 4.202720 20 6 0 2.662348 9.349265 4.360357 21 6 0 3.065470 7.582004 6.293759 22 6 0 2.282570 6.923119 7.359868 23 6 0 0.985116 5.532053 8.862342 24 6 0 1.313420 6.768397 9.347573 25 6 0 0.950695 7.317983 10.667573 26 6 0 0.329369 6.523592 11.640423 27 6 0 -0.014656 7.054607 12.873219 28 6 0 0.265962 8.398118 13.149935 29 6 0 0.891185 9.200913 12.189858 30 6 0 1.229500 8.659366 10.958745 31 6 0 -0.087945 8.953645 14.428293 32 1 0 4.216054 5.648220 0.406191 33 1 0 6.011146 8.812952 2.439978 34 1 0 0.827466 6.468513 4.705282 35 1 0 -0.477384 10.443505 4.565419 36 1 0 3.693271 8.374091 6.689693 37 1 0 0.411233 4.748236 9.334513 38 1 0 0.117379 5.478755 11.441330 39 1 0 -0.494723 6.436554 13.623390 40 1 0 1.106729 10.240150 12.411401 41 1 0 1.713407 9.271417 10.207052 42 1 0 5.320190 8.149260 4.822491 43 1 0 5.578065 6.392560 4.956269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127765 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826996 4.930445 4.195706 0.000000 5 H 3.701805 5.062914 4.278842 0.977932 0.000000 6 N 7.611599 7.022970 3.892605 4.852683 4.163906 7 N 5.593729 5.957427 3.873969 2.772325 1.975337 8 N 5.646555 6.176326 2.861594 2.970615 2.555115 9 N 2.567143 5.634078 5.378441 4.193247 5.145053 10 N 9.353088 11.739609 12.348737 11.737673 12.702109 11 C 6.847899 6.485802 4.320846 4.050256 3.207994 12 C 6.915919 6.809400 2.893679 4.278806 3.812738 13 C 4.690459 6.138968 2.742330 2.421625 2.517370 14 C 3.350096 4.911620 2.962164 1.379442 1.911894 15 C 3.673692 3.695939 2.421526 2.480150 2.914401 16 C 3.531389 2.338355 3.596065 2.805104 3.122436 17 C 4.633718 1.341475 3.983952 4.130109 4.337418 18 C 5.564374 2.407507 3.567238 5.047040 5.296133 19 C 5.766091 3.570406 2.346286 4.839518 5.068745 20 C 5.092678 4.064397 1.349499 3.786783 4.024849 21 C 2.868184 4.863622 3.271193 2.399817 3.204936 22 C 1.743842 5.001648 4.693304 2.898243 3.850506 23 C 1.714255 5.959260 7.075318 4.494017 5.399676 24 C 2.543381 6.138780 6.690627 4.927725 5.886101 25 C 3.989076 7.167216 7.754833 6.383603 7.345585 26 C 4.701287 8.065805 9.090351 7.343434 8.292137 27 C 6.077431 9.150329 10.142783 8.678913 9.634458 28 C 6.764096 9.429974 10.036841 9.153040 10.117112 29 C 6.301646 8.686114 8.853553 8.413894 9.368668 30 C 4.985232 7.535777 7.631962 7.028700 7.982169 31 C 8.197729 10.693178 11.302273 10.584113 11.548464 32 H 7.360166 6.738841 5.279045 4.630368 3.695601 33 H 7.417539 7.312011 2.681668 4.964224 4.653028 34 H 2.934847 2.588892 4.472313 2.436835 2.758652 35 H 6.173372 2.683120 4.499247 6.012229 6.312858 36 H 3.746029 5.608854 3.088047 3.329357 4.065824 37 H 2.444980 6.542020 8.104420 5.261912 6.109638 38 H 4.422632 8.091777 9.417739 7.191956 8.108468 39 H 6.775681 9.925184 11.156941 9.470569 10.413578 40 H 7.129392 9.154663 9.004805 9.037168 9.974844 41 H 4.921699 7.098908 6.709296 6.585199 7.511236 42 H 5.273815 6.513181 2.260239 3.356490 3.552825 43 H 4.718874 6.960421 3.799046 2.588044 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185075 6.616553 6.142316 0.000000 10 N 15.685358 14.231591 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418376 12 C 1.321871 2.198724 1.341240 7.191560 14.597073 13 C 3.609427 2.431936 1.454778 4.897538 12.343179 14 C 4.488327 2.867604 2.438336 3.775516 11.377346 15 C 4.920705 3.702438 3.267602 3.605455 10.987175 16 C 5.561562 4.195160 4.197732 4.017257 11.127036 17 C 6.137026 5.131201 5.121688 4.814060 11.366338 18 C 6.382982 5.788914 5.479121 5.081117 11.230668 19 C 5.594182 5.257294 4.679317 5.042615 11.460171 20 C 4.696084 4.176205 3.468322 4.537821 11.505028 21 C 5.778298 4.326975 3.755865 2.409768 9.955303 22 C 7.086855 5.391574 5.042477 1.300380 8.874982 23 C 9.194620 7.252160 7.177536 2.308080 7.765981 24 C 9.303400 7.563164 7.249567 1.377761 6.863453 25 C 10.631012 8.975581 8.576607 2.459708 5.388455 26 C 11.808603 10.034604 9.740161 3.741297 4.831502 27 C 13.043616 11.336923 10.975913 4.879893 3.508956 28 C 13.217002 11.684064 11.179749 5.072738 2.596025 29 C 12.186428 10.799156 10.191803 4.226262 3.509488 30 C 10.858127 9.424807 8.850834 2.840427 4.833000 31 C 14.578866 13.092914 12.552497 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176775 33 H 2.152620 3.226325 2.129031 7.332858 14.510761 34 H 5.896219 4.207652 4.476578 4.108945 11.209523 35 H 7.424189 6.873116 6.558874 5.486147 10.942520 36 H 6.020605 4.873108 4.030343 2.567512 9.719341 37 H 10.054175 8.029584 8.069868 3.351358 7.730141 38 H 11.848014 9.945572 9.786072 4.095845 5.635114 39 H 13.955091 12.176418 11.879930 5.845408 3.488081 40 H 12.507348 11.277443 10.570523 4.860663 3.489044 41 H 10.080364 8.798060 8.124239 2.466769 5.651412 42 H 3.931693 3.305276 2.069824 4.942957 12.127864 43 H 4.146695 2.794014 2.086120 5.117245 12.439603 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622120 1.516442 0.000000 15 C 4.639583 4.124012 2.681372 1.558979 0.000000 16 C 5.038920 5.058944 3.891799 2.586688 1.482521 17 C 5.741053 5.744825 4.982675 3.820428 2.455131 18 C 6.290688 5.863804 5.295754 4.364615 2.818145 19 C 5.728207 4.914959 4.479236 3.863548 2.420392 20 C 4.797749 3.855408 3.152172 2.664904 1.472724 21 C 5.476494 4.791353 2.596610 1.470540 1.576498 22 C 6.613601 6.176336 3.880154 2.616507 2.672594 23 C 8.507807 8.406014 6.081573 4.784516 4.870059 24 C 8.800161 8.378480 6.033404 4.829404 4.727097 25 C 10.200040 9.648556 7.311291 6.184449 5.969982 26 C 11.284427 10.870032 8.489003 7.328773 7.190634 27 C 12.577290 12.062445 9.693893 8.580504 8.369461 28 C 12.886576 12.165959 9.871604 8.846078 8.513306 29 C 11.959497 11.097366 8.888223 7.934192 7.521153 30 C 10.593848 9.792724 7.559979 6.563197 6.186587 31 C 14.286218 13.505087 11.233797 10.244270 9.875958 32 H 1.080321 3.136817 4.463654 4.876405 5.404409 33 H 3.152182 1.080358 2.873083 4.069464 4.440987 34 H 5.143184 5.496509 4.171192 2.767089 2.224958 35 H 7.355660 6.912074 6.324329 5.354475 3.798217 36 H 5.945232 4.882842 2.758698 2.182529 2.210378 37 H 9.280294 9.329210 7.024291 5.723890 5.842381 38 H 11.211069 10.983558 8.586108 7.380688 7.361918 39 H 13.430250 13.002565 10.608924 9.474836 9.309593 40 H 12.390264 11.378779 9.275667 8.418263 7.923434 41 H 9.917766 8.981336 6.849038 5.938963 5.478825 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900254 3.168007 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058228 3.631790 2.650238 22 C 3.090794 4.137315 4.655358 4.585752 3.876530 23 C 4.717303 5.573243 6.314637 6.618034 6.136129 24 C 4.828347 5.572119 6.005371 6.185090 5.775189 25 C 6.087108 6.657019 6.902168 7.105840 6.843744 26 C 7.162884 7.720500 8.079674 8.393239 8.150250 27 C 8.370664 8.825282 9.051637 9.365681 9.214153 28 C 8.646593 9.002957 9.003516 9.226748 9.159914 29 C 7.790565 8.120990 7.973765 8.082275 8.028706 30 C 6.477334 6.906793 6.855299 6.938428 6.787322 31 C 10.013398 10.298319 10.215747 10.443247 10.444327 32 H 5.561181 6.184712 6.860839 6.453651 5.634462 33 H 5.549171 6.153428 6.028688 4.910544 3.897427 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375731 3.700083 2.727558 37 H 5.537135 6.335495 7.166596 7.576995 7.139973 38 H 7.215558 7.847139 8.389594 8.767523 8.461554 39 H 9.234964 9.690654 9.989211 10.361363 10.210522 40 H 8.286163 8.528767 8.200432 8.226059 8.248208 41 H 5.925127 6.329662 6.127207 6.074054 5.923714 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098631 4.722051 3.021736 2.507079 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953960 3.764837 2.422049 30 C 5.127727 4.132242 3.772892 2.485695 1.400650 31 C 8.831539 7.726902 6.621071 5.705511 4.230507 32 H 6.302922 7.329212 9.053117 9.467227 10.897092 33 H 5.004385 6.455933 8.790451 8.600215 9.774273 34 H 2.961720 3.061180 4.264148 4.677280 6.023761 35 H 4.871053 5.274410 6.687661 6.291454 7.003183 36 H 1.085495 2.131791 4.486835 3.912323 4.945767 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293837 4.840720 2.721579 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951831 6.156564 5.897185 4.634957 3.406515 41 H 4.471694 3.734288 4.039987 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199787 7.344964 43 H 3.084930 4.113280 6.090407 6.132863 7.408640 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919755 13.240227 13.622340 12.748772 11.372901 33 H 11.053142 12.175984 12.160691 11.019287 9.770216 34 H 6.953223 8.232124 8.680485 7.967996 6.638318 35 H 8.128484 8.984335 8.856076 7.845323 6.853555 36 H 6.264975 7.329785 7.313121 6.227932 4.937241 37 H 2.911324 4.245370 5.282062 5.311278 4.313307 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604376 9.719726 9.744407 8.660264 7.392399 43 H 8.499641 9.715706 9.968794 9.065236 7.751009 31 32 33 34 35 31 C 0.000000 32 H 15.035611 0.000000 33 H 13.451335 4.168234 0.000000 34 H 10.077243 5.535123 6.123605 0.000000 35 H 9.982366 7.894447 7.019774 4.186019 0.000000 36 H 8.632463 6.869211 4.860578 3.972651 5.117555 37 H 6.624292 9.746875 9.768089 4.956045 7.481309 38 H 4.586826 11.772941 11.264001 6.845305 8.501802 39 H 2.673777 14.053727 13.154555 9.015646 9.904686 40 H 2.673985 13.224174 11.203548 8.584143 8.006885 41 H 4.600514 10.744657 8.888655 6.237839 6.164525 42 H 11.052892 5.194037 2.567932 4.798252 6.240313 43 H 11.330582 4.807527 3.518178 4.757831 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614230 2.249152 0.000000 39 H 8.328835 4.697408 2.460373 0.000000 40 H 6.550597 6.333409 4.958905 4.301268 0.000000 41 H 4.134835 4.787081 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832320 10.686553 8.928418 43 H 3.237850 6.969145 8.527025 10.582990 9.506618 41 42 43 41 H 0.000000 42 H 6.577356 0.000000 43 H 7.126999 1.780559 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): 0.3272169 0.0637437 0.0618389 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 2865.8974816701 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1761 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1479. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3329 325. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 2 cycles NFock= 2 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 -0.000000054 -0.000000221 -0.000001056 2 9 -0.000000152 0.000001499 0.000000304 3 9 -0.000000079 0.000001382 0.000000907 4 8 -0.000000159 0.000000893 -0.000000947 5 1 -0.000000189 0.000001341 -0.000001093 6 7 -0.000000451 0.000002717 -0.000000143 7 7 -0.000000178 0.000001820 -0.000000879 8 7 -0.000000159 0.000001752 -0.000000286 9 7 0.000000024 -0.000000756 0.000000088 10 7 0.000000471 -0.000003898 0.000001032 11 6 -0.000000262 0.000002694 -0.000000750 12 6 -0.000000272 0.000002186 -0.000000210 13 6 -0.000000131 0.000001025 -0.000000277 14 6 -0.000000094 0.000000843 -0.000000387 15 6 -0.000000115 0.000000944 0.000000152 16 6 -0.000000086 0.000001074 0.000000073 17 6 -0.000000160 0.000001345 0.000000457 18 6 -0.000000032 0.000001295 0.000001085 19 6 -0.000000039 0.000001223 0.000001262 20 6 -0.000000186 0.000001212 0.000000763 21 6 0.000000002 0.000000266 -0.000000071 22 6 0.000000018 -0.000000200 -0.000000319 23 6 0.000000054 -0.000000841 -0.000000857 24 6 0.000000148 -0.000001060 -0.000000361 25 6 0.000000192 -0.000001735 -0.000000089 26 6 0.000000288 -0.000002152 -0.000000428 27 6 0.000000347 -0.000002682 -0.000000090 28 6 0.000000307 -0.000002790 0.000000601 29 6 0.000000232 -0.000002446 0.000000839 30 6 0.000000175 -0.000001891 0.000000521 31 6 0.000000471 -0.000003543 0.000000523 32 1 -0.000000373 0.000002977 -0.000000980 33 1 -0.000000229 0.000002002 0.000000389 34 1 -0.000000146 0.000001041 -0.000000448 35 1 -0.000000085 0.000001147 0.000001447 36 1 0.000000004 0.000000079 0.000000291 37 1 0.000000064 -0.000001092 -0.000001244 38 1 0.000000209 -0.000002068 -0.000000855 39 1 0.000000349 -0.000003074 -0.000000396 40 1 0.000000316 -0.000002532 0.000001267 41 1 0.000000176 -0.000001511 0.000000804 42 1 -0.000000089 0.000000912 0.000000092 43 1 -0.000000126 0.000000821 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003898 RMS 0.000001147 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 0.000000065 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 29 58 DE= -3.77D-11 DEPred=-2.54D-12 R= 1.49D+01 Trust test= 1.49D+01 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00036 0.00192 0.00257 0.00470 0.00928 Eigenvalues --- 0.01118 0.01475 0.01536 0.01681 0.01793 Eigenvalues --- 0.01810 0.01878 0.01912 0.02065 0.02079 Eigenvalues --- 0.02099 0.02145 0.02151 0.02181 0.02190 Eigenvalues --- 0.02205 0.02207 0.02217 0.02238 0.02359 Eigenvalues --- 0.02450 0.02512 0.02549 0.02575 0.02661 Eigenvalues --- 0.02985 0.03582 0.04461 0.05209 0.05639 Eigenvalues --- 0.05894 0.05941 0.06703 0.06850 0.07197 Eigenvalues --- 0.08123 0.08428 0.09158 0.10430 0.12562 Eigenvalues --- 0.12979 0.14533 0.15264 0.15820 0.15938 Eigenvalues --- 0.15981 0.15993 0.16002 0.16007 0.16085 Eigenvalues --- 0.16409 0.17057 0.18933 0.19813 0.21057 Eigenvalues --- 0.22009 0.22242 0.22742 0.22892 0.23867 Eigenvalues --- 0.24006 0.24303 0.24470 0.24725 0.24980 Eigenvalues --- 0.25165 0.25818 0.26143 0.27737 0.28690 Eigenvalues --- 0.29859 0.30198 0.30571 0.32468 0.32734 Eigenvalues --- 0.33192 0.33502 0.34332 0.34666 0.34982 Eigenvalues --- 0.35056 0.35260 0.35293 0.35384 0.35428 Eigenvalues --- 0.35456 0.35471 0.35564 0.35715 0.35951 Eigenvalues --- 0.36098 0.36506 0.39149 0.40595 0.42499 Eigenvalues --- 0.42580 0.44248 0.45700 0.45809 0.46082 Eigenvalues --- 0.46555 0.47602 0.47935 0.48956 0.50198 Eigenvalues --- 0.50917 0.51704 0.51970 0.52771 0.54228 Eigenvalues --- 0.54928 0.56536 0.56875 0.58531 0.61312 Eigenvalues --- 0.64542 0.68376 1.29782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-8.77969625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.39821 0.60179 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 -0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 -0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 -0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 -0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 0.00000 -0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 -0.00000 0.00000 -0.00000 2.04651 R28 2.74759 0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 -0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 0.00000 0.00000 0.00000 2.51659 R32 2.79248 0.00000 -0.00000 0.00000 -0.00000 2.79248 R33 2.05129 0.00000 -0.00000 0.00000 -0.00000 2.05129 R34 2.58539 -0.00000 0.00000 -0.00000 0.00000 2.58539 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 -0.00000 0.00000 -0.00000 -0.00000 2.78759 R37 2.64801 -0.00000 0.00000 -0.00000 0.00000 2.64801 R38 2.64685 -0.00000 0.00000 -0.00000 0.00000 2.64685 R39 2.61856 0.00000 -0.00000 -0.00000 -0.00000 2.61856 R40 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 -0.00000 -0.00000 0.00000 0.00000 2.64585 R42 2.04860 -0.00000 -0.00000 0.00000 0.00000 2.04860 R43 2.64368 -0.00000 -0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 -0.00000 -0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 0.00000 0.00000 2.04890 R47 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 -0.00000 0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 -0.00000 0.00000 0.00000 0.00000 1.87034 A3 1.79467 0.00000 0.00000 0.00000 0.00000 1.79467 A4 1.79475 -0.00000 -0.00000 -0.00000 -0.00000 1.79475 A5 1.91189 -0.00000 0.00000 -0.00000 -0.00000 1.91189 A6 2.09725 -0.00000 -0.00000 -0.00000 -0.00000 2.09725 A7 2.27402 0.00000 0.00000 0.00000 0.00000 2.27403 A8 1.94955 0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99894 0.00000 0.00000 0.00000 0.00000 1.99894 A10 2.15931 0.00000 0.00000 0.00000 0.00000 2.15931 A11 2.12493 -0.00000 -0.00000 -0.00000 -0.00000 2.12493 A12 1.92450 -0.00000 -0.00000 -0.00000 -0.00000 1.92450 A13 2.21673 0.00000 -0.00000 0.00000 0.00000 2.21673 A14 2.14194 -0.00000 0.00000 -0.00000 0.00000 2.14194 A15 1.92480 -0.00000 -0.00000 -0.00000 -0.00000 1.92480 A16 1.88779 0.00000 0.00000 0.00000 0.00000 1.88779 A17 1.90383 0.00000 0.00000 0.00000 0.00000 1.90383 A18 1.96234 -0.00000 0.00000 0.00000 0.00000 1.96234 A19 1.87363 0.00000 -0.00000 -0.00000 -0.00000 1.87363 A20 1.91090 -0.00000 0.00000 0.00000 0.00000 1.91090 A21 1.97927 0.00000 -0.00000 -0.00000 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3.14153 A77 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00907 -0.00000 -0.00000 -0.00000 -0.00000 0.00907 D2 3.13825 -0.00000 -0.00000 0.00000 0.00000 3.13825 D3 -0.01021 0.00000 0.00000 0.00000 0.00000 -0.01021 D4 3.12742 0.00000 -0.00000 -0.00000 -0.00000 3.12742 D5 -0.89479 0.00000 0.00000 0.00000 0.00000 -0.89479 D6 1.65035 -0.00000 0.00000 0.00000 0.00000 1.65035 D7 2.87009 0.00000 0.00000 0.00000 0.00000 2.87009 D8 -0.00694 0.00000 -0.00000 -0.00000 -0.00000 -0.00694 D9 3.13439 0.00000 -0.00000 -0.00000 -0.00000 3.13439 D10 0.00581 -0.00000 0.00000 0.00000 0.00000 0.00581 D11 -3.13010 0.00000 -0.00000 -0.00000 -0.00000 -3.13010 D12 -0.00114 -0.00000 0.00000 0.00000 0.00000 -0.00114 D13 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D14 0.00510 -0.00000 -0.00000 0.00000 -0.00000 0.00510 D15 -3.13624 0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D16 -0.00314 0.00000 -0.00000 -0.00000 -0.00000 -0.00314 D17 3.13306 -0.00000 0.00000 0.00000 0.00000 3.13306 D18 -3.13736 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0.00000 0.00000 0.01647 D91 0.00695 -0.00000 0.00000 -0.00000 0.00000 0.00695 D92 -3.12607 0.00000 0.00000 -0.00000 -0.00000 -3.12607 D93 3.13518 0.00000 -0.00000 -0.00000 -0.00000 3.13518 D94 -0.00504 0.00000 0.00000 -0.00000 -0.00000 -0.00504 D95 -0.00548 -0.00000 -0.00000 -0.00000 -0.00000 -0.00548 D96 3.13748 0.00000 -0.00000 0.00000 0.00000 3.13748 D97 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 -0.00000 -0.00000 0.00000 0.00000 3.12956 D100 -0.00786 -0.00000 -0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 -0.00000 -0.00000 0.00000 0.00000 3.13611 D104 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 -0.00000 -0.00000 0.00000 -0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 0.00000 0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 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=-1.078911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618133 5.312584 7.284434 2 9 0 -1.113992 7.942130 3.832621 3 9 0 3.890604 9.618382 3.870341 4 8 0 3.106223 5.627728 4.901542 5 1 0 3.255437 5.388007 3.965262 6 7 0 5.272890 7.439841 0.955619 7 7 0 4.363241 6.039332 2.465094 8 7 0 4.956399 7.080645 3.087586 9 7 0 2.048754 7.544104 8.478213 10 7 0 -0.372948 9.400904 15.457652 11 6 0 4.576188 6.301040 1.187996 12 6 0 5.490145 7.904712 2.173829 13 6 0 4.935432 7.172733 4.539296 14 6 0 3.532502 6.929897 5.061231 15 6 0 2.417088 8.010125 4.922028 16 6 0 1.059377 7.519468 4.584771 17 6 0 0.115839 8.375080 4.148254 18 6 0 0.349410 9.805989 4.257558 19 6 0 1.638415 10.186031 4.202720 20 6 0 2.662353 9.349264 4.360363 21 6 0 3.065474 7.582001 6.293762 22 6 0 2.282574 6.923116 7.359870 23 6 0 0.985119 5.532051 8.862344 24 6 0 1.313422 6.768396 9.347575 25 6 0 0.950696 7.317982 10.667574 26 6 0 0.329370 6.523592 11.640424 27 6 0 -0.014658 7.054608 12.873219 28 6 0 0.265959 8.398120 13.149934 29 6 0 0.891182 9.200914 12.189857 30 6 0 1.229500 8.659365 10.958745 31 6 0 -0.087950 8.953648 14.428291 32 1 0 4.216042 5.648224 0.406191 33 1 0 6.011127 8.812962 2.439976 34 1 0 0.827469 6.468513 4.705284 35 1 0 -0.477379 10.443504 4.565406 36 1 0 3.693275 8.374088 6.689695 37 1 0 0.411235 4.748235 9.334515 38 1 0 0.117380 5.478754 11.441332 39 1 0 -0.494725 6.436556 13.623390 40 1 0 1.106725 10.240151 12.411399 41 1 0 1.713407 9.271416 10.207051 42 1 0 5.320197 8.149253 4.822492 43 1 0 5.578066 6.392553 4.956264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127771 0.000000 3 F 5.946432 5.277994 0.000000 4 O 2.826995 4.930442 4.195707 0.000000 5 H 3.701804 5.062909 4.278846 0.977932 0.000000 6 N 7.611594 7.022940 3.892603 4.852681 4.163904 7 N 5.593730 5.957420 3.873978 2.772326 1.975338 8 N 5.646555 6.176315 2.861596 2.970615 2.555114 9 N 2.567143 5.634085 5.378432 4.193246 5.145053 10 N 9.353088 11.739613 12.348723 11.737672 12.702108 11 C 6.847897 6.485782 4.320852 4.050255 3.207993 12 C 6.915915 6.809376 2.893673 4.278803 3.812736 13 C 4.690459 6.138964 2.742328 2.421625 2.517369 14 C 3.350096 4.911619 2.962163 1.379442 1.911895 15 C 3.673693 3.695938 2.421526 2.480150 2.914401 16 C 3.531391 2.338355 3.596067 2.805103 3.122435 17 C 4.633723 1.341475 3.983954 4.130107 4.337415 18 C 5.564380 2.407507 3.567238 5.047039 5.296130 19 C 5.766095 3.570407 2.346286 4.839518 5.068746 20 C 5.092678 4.064397 1.349499 3.786784 4.024850 21 C 2.868184 4.863625 3.271186 2.399817 3.204935 22 C 1.743842 5.001653 4.693298 2.898242 3.850505 23 C 1.714256 5.959267 7.075312 4.494017 5.399676 24 C 2.543381 6.138787 6.690619 4.927724 5.886101 25 C 3.989076 7.167222 7.754823 6.383602 7.345585 26 C 4.701287 8.065813 9.090342 7.343434 8.292137 27 C 6.077431 9.150336 10.142772 8.678912 9.634458 28 C 6.764096 9.429980 10.036829 9.153040 10.117112 29 C 6.301646 8.686119 8.853540 8.413893 9.368667 30 C 4.985232 7.535783 7.631950 7.028700 7.982168 31 C 8.197729 10.693183 11.302260 10.584113 11.548464 32 H 7.360164 6.738819 5.279053 4.630367 3.695600 33 H 7.417534 7.311985 2.681653 4.964221 4.653025 34 H 2.934848 2.588891 4.472316 2.436834 2.758651 35 H 6.173380 2.683118 4.499247 6.012229 6.312856 36 H 3.746029 5.608857 3.088036 3.329357 4.065824 37 H 2.444980 6.542028 8.104415 5.261912 6.109638 38 H 4.422632 8.091785 9.417731 7.191956 8.108468 39 H 6.775681 9.925191 11.156931 9.470569 10.413578 40 H 7.129392 9.154667 9.004791 9.037168 9.974844 41 H 4.921699 7.098912 6.709283 6.585198 7.511236 42 H 5.273815 6.513181 2.260236 3.356489 3.552824 43 H 4.718875 6.960417 3.799044 2.588042 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185069 6.616554 6.142316 0.000000 10 N 15.685351 14.231592 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815395 15.418372 12 C 1.321871 2.198724 1.341240 7.191555 14.597068 13 C 3.609427 2.431936 1.454778 4.897540 12.343182 14 C 4.488323 2.867606 2.438335 3.775516 11.377345 15 C 4.920694 3.702440 3.267599 3.605454 10.987172 16 C 5.561545 4.195158 4.197726 4.017258 11.127034 17 C 6.137000 5.131196 5.121679 4.814065 11.366341 18 C 6.382955 5.788909 5.479113 5.081123 11.230672 19 C 5.594161 5.257293 4.679312 5.042618 11.460170 20 C 4.696071 4.176208 3.468319 4.537818 11.505023 21 C 5.778293 4.326976 3.755864 2.409768 9.955302 22 C 7.086850 5.391576 5.042476 1.300380 8.874981 23 C 9.194615 7.252162 7.177536 2.308080 7.765981 24 C 9.303394 7.563165 7.249567 1.377761 6.863453 25 C 10.631005 8.975582 8.576607 2.459708 5.388455 26 C 11.808597 10.034605 9.740161 3.741297 4.831501 27 C 13.043610 11.336924 10.975914 4.879892 3.508956 28 C 13.216995 11.684066 11.179749 5.072738 2.596025 29 C 12.186421 10.799158 10.191803 4.226262 3.509488 30 C 10.858120 9.424808 8.850834 2.840426 4.833000 31 C 14.578859 13.092915 12.552497 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570242 16.176771 33 H 2.152619 3.226326 2.129031 7.332851 14.510754 34 H 5.896206 4.207652 4.476574 4.108944 11.209519 35 H 7.424160 6.873110 6.558866 5.486158 10.942529 36 H 6.020601 4.873109 4.030343 2.567513 9.719341 37 H 10.054170 8.029585 8.069868 3.351359 7.730141 38 H 11.848009 9.945574 9.786073 4.095845 5.635114 39 H 13.955085 12.176420 11.879931 5.845408 3.488081 40 H 12.507341 11.277445 10.570523 4.860663 3.489044 41 H 10.080357 8.798062 8.124239 2.466768 5.651412 42 H 3.931693 3.305277 2.069824 4.942959 12.127867 43 H 4.146699 2.794010 2.086120 5.117250 12.439610 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060381 3.622115 1.516442 0.000000 15 C 4.639578 4.124001 2.681373 1.558979 0.000000 16 C 5.038910 5.058928 3.891798 2.586688 1.482520 17 C 5.741036 5.744803 4.982672 3.820428 2.455131 18 C 6.290671 5.863781 5.295753 4.364615 2.818145 19 C 5.728196 4.914940 4.479237 3.863549 2.420393 20 C 4.797744 3.855394 3.152172 2.664904 1.472724 21 C 5.476492 4.791348 2.596612 1.470539 1.576499 22 C 6.613598 6.176331 3.880156 2.616507 2.672594 23 C 8.507804 8.406010 6.081575 4.784516 4.870059 24 C 8.800158 8.378475 6.033406 4.829404 4.727096 25 C 10.200037 9.648551 7.311293 6.184449 5.969980 26 C 11.284425 10.870028 8.489006 7.328773 7.190633 27 C 12.577288 12.062440 9.693896 8.580504 8.369459 28 C 12.886573 12.165954 9.871607 8.846077 8.513303 29 C 11.959494 11.097361 8.888226 7.934191 7.521151 30 C 10.593845 9.792719 7.559982 6.563196 6.186585 31 C 14.286215 13.505082 11.233800 10.244269 9.875955 32 H 1.080321 3.136817 4.463654 4.876404 5.404405 33 H 3.152182 1.080358 2.873084 4.069458 4.440973 34 H 5.143176 5.496497 4.171191 2.767089 2.224958 35 H 7.355641 6.912051 6.324330 5.354477 3.798218 36 H 5.945230 4.882837 2.758700 2.182528 2.210378 37 H 9.280291 9.329206 7.024292 5.723890 5.842381 38 H 11.211067 10.983555 8.586110 7.380688 7.361917 39 H 13.430248 13.002561 10.608927 9.474836 9.309591 40 H 12.390260 11.378773 9.275670 8.418262 7.923430 41 H 9.917762 8.981330 6.849041 5.938963 5.478822 42 H 4.144756 2.665351 1.087123 2.177080 2.908144 43 H 3.900254 3.168012 1.093400 2.117567 3.550985 16 17 18 19 20 16 C 0.000000 17 C 1.346434 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366590 1.344980 0.000000 20 C 2.442959 2.734732 2.359846 1.331720 0.000000 21 C 2.636093 3.732630 4.058232 3.631793 2.650237 22 C 3.090796 4.137320 4.655364 4.585755 3.876529 23 C 4.717305 5.573249 6.314643 6.618037 6.136128 24 C 4.828348 5.572124 6.005377 6.185093 5.775186 25 C 6.087109 6.657024 6.902175 7.105842 6.843740 26 C 7.162884 7.720506 8.079681 8.393241 8.150247 27 C 8.370664 8.825286 9.051643 9.365682 9.214149 28 C 8.646592 9.002960 9.003522 9.226749 9.159909 29 C 7.790563 8.120993 7.973769 8.082275 8.028701 30 C 6.477333 6.906796 6.855305 6.938428 6.787317 31 C 10.013397 10.298321 10.215751 10.443247 10.444322 32 H 5.561171 6.184695 6.860822 6.453641 5.634459 33 H 5.549153 6.153403 6.028660 4.910518 3.897408 34 H 1.082964 2.109905 3.401139 3.837987 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388277 4.375736 3.700085 2.727555 37 H 5.537137 6.335500 7.166602 7.576999 7.139972 38 H 7.215559 7.847145 8.389601 8.767525 8.461552 39 H 9.234964 9.690659 9.989217 10.361365 10.210519 40 H 8.286161 8.528769 8.200436 8.226058 8.248202 41 H 5.925125 6.329665 6.127212 6.074054 5.923709 42 H 4.313667 5.252707 5.269976 4.253010 2.952579 43 H 4.671884 5.866790 6.283199 5.520793 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098630 4.722051 3.021736 2.507079 1.401264 27 C 7.283860 5.974242 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489404 5.518433 4.953960 3.764837 2.422049 30 C 5.127727 4.132242 3.772892 2.485694 1.400650 31 C 8.831538 7.726902 6.621070 5.705511 4.230506 32 H 6.302919 7.329209 9.053115 9.467224 10.897089 33 H 5.004378 6.455927 8.790446 8.600209 9.774267 34 H 2.961720 3.061180 4.264148 4.677279 6.023759 35 H 4.871060 5.274420 6.687672 6.291465 7.003195 36 H 1.085495 2.131791 4.486835 3.912323 4.945768 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293837 4.840720 2.721579 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951830 6.156564 5.897185 4.634957 3.406515 41 H 4.471694 3.734288 4.039987 2.676527 2.147024 42 H 2.751397 4.143532 6.477890 6.199789 7.344966 43 H 3.084932 4.113283 6.090409 6.132867 7.408646 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919752 13.240224 13.622337 12.748768 11.372898 33 H 11.053136 12.175978 12.160684 11.019280 9.770208 34 H 6.953222 8.232122 8.680482 7.967992 6.638315 35 H 8.128495 8.984347 8.856086 7.845333 6.853566 36 H 6.264975 7.329786 7.313122 6.227933 4.937242 37 H 2.911324 4.245370 5.282062 5.311278 4.313307 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604379 9.719729 9.744411 8.660268 7.392403 43 H 8.499646 9.715712 9.968801 9.065244 7.751016 31 32 33 34 35 31 C 0.000000 32 H 15.035607 0.000000 33 H 13.451328 4.168234 0.000000 34 H 10.077239 5.535116 6.123592 0.000000 35 H 9.982376 7.894428 7.019746 4.186018 0.000000 36 H 8.632463 6.869210 4.860572 3.972650 5.117563 37 H 6.624292 9.746872 9.768084 4.956045 7.481319 38 H 4.586826 11.772939 11.263996 6.845304 8.501814 39 H 2.673777 14.053724 13.154549 9.015644 9.904697 40 H 2.673985 13.224170 11.203540 8.584139 8.006894 41 H 4.600514 10.744653 8.888646 6.237836 6.164536 42 H 11.052895 5.194037 2.567932 4.798253 6.240318 43 H 11.330589 4.807525 3.518185 4.757829 7.295986 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614230 2.249152 0.000000 39 H 8.328836 4.697408 2.460373 0.000000 40 H 6.550598 6.333409 4.958905 4.301268 0.000000 41 H 4.134836 4.787081 4.295933 4.958191 2.483075 42 H 2.486740 7.484864 8.832322 10.686555 8.928422 43 H 3.237855 6.969147 8.527029 10.582996 9.506626 41 42 43 41 H 0.000000 42 H 6.577360 0.000000 43 H 7.127006 1.780559 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): 0.3272172 0.0637437 0.0618389 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 2865.8978044207 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000003 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 414. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2325 1841. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 414. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2267 208. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 Conv=0.17D-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 -0.000000127 -0.000000941 2 9 -0.000000107 0.000001504 0.000000356 3 9 -0.000000101 0.000001389 0.000000815 4 8 -0.000000087 0.000001003 -0.000001047 5 1 -0.000000207 0.000001336 -0.000001030 6 7 -0.000000195 0.000002749 -0.000000363 7 7 -0.000000238 0.000002231 -0.000000823 8 7 -0.000000229 0.000001739 -0.000000433 9 7 0.000000200 -0.000000727 -0.000000286 10 7 0.000000511 -0.000003972 0.000000876 11 6 -0.000000418 0.000002409 -0.000000643 12 6 -0.000000266 0.000002012 0.000000196 13 6 -0.000000157 0.000001076 -0.000000414 14 6 -0.000000185 0.000000678 -0.000000358 15 6 0.000000076 0.000000934 0.000000258 16 6 -0.000000273 0.000001204 -0.000000039 17 6 -0.000000071 0.000001288 0.000000466 18 6 -0.000000091 0.000001222 0.000001182 19 6 -0.000000237 0.000001370 0.000001168 20 6 -0.000000063 0.000001069 0.000000859 21 6 -0.000000092 0.000000301 -0.000000044 22 6 -0.000000003 -0.000000119 -0.000000213 23 6 0.000000049 -0.000000990 -0.000001014 24 6 0.000000089 -0.000001182 -0.000000341 25 6 0.000000169 -0.000001682 -0.000000007 26 6 0.000000176 -0.000002198 -0.000000328 27 6 0.000000301 -0.000002646 -0.000000106 28 6 0.000000360 -0.000002990 0.000000335 29 6 0.000000296 -0.000002410 0.000000862 30 6 0.000000241 -0.000001807 0.000000543 31 6 0.000000348 -0.000003326 0.000000987 32 1 -0.000000369 0.000002966 -0.000001069 33 1 -0.000000193 0.000002021 0.000000373 34 1 -0.000000124 0.000001046 -0.000000462 35 1 -0.000000009 0.000001125 0.000001459 36 1 0.000000008 0.000000055 0.000000305 37 1 0.000000055 -0.000001090 -0.000001205 38 1 0.000000193 -0.000002081 -0.000000887 39 1 0.000000329 -0.000003058 -0.000000414 40 1 0.000000343 -0.000002541 0.000001285 41 1 0.000000224 -0.000001516 0.000000770 42 1 -0.000000105 0.000000893 0.000000115 43 1 -0.000000108 0.000000840 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003972 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 0.000000185 RMS 0.000000045 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 29 59 DE= 5.91D-11 DEPred=-1.08D-11 R=-5.48D+00 Trust test=-5.48D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00038 0.00197 0.00259 0.00473 0.00879 Eigenvalues --- 0.01190 0.01442 0.01536 0.01665 0.01794 Eigenvalues --- 0.01809 0.01878 0.01913 0.02056 0.02079 Eigenvalues --- 0.02099 0.02145 0.02151 0.02181 0.02190 Eigenvalues --- 0.02201 0.02207 0.02218 0.02236 0.02365 Eigenvalues --- 0.02450 0.02512 0.02556 0.02579 0.02649 Eigenvalues --- 0.02985 0.03582 0.04462 0.05217 0.05677 Eigenvalues --- 0.05832 0.05971 0.06710 0.06805 0.07221 Eigenvalues --- 0.08092 0.08465 0.09144 0.10209 0.12542 Eigenvalues --- 0.13115 0.14264 0.15168 0.15814 0.15937 Eigenvalues --- 0.15982 0.15994 0.16002 0.16007 0.16090 Eigenvalues --- 0.16313 0.17017 0.18928 0.19872 0.21023 Eigenvalues --- 0.22002 0.22268 0.22722 0.22883 0.23861 Eigenvalues --- 0.24007 0.24322 0.24474 0.24721 0.24980 Eigenvalues --- 0.25148 0.25817 0.26151 0.27777 0.28712 Eigenvalues --- 0.29855 0.30305 0.30677 0.32447 0.32767 Eigenvalues --- 0.33169 0.33469 0.34326 0.34722 0.34982 Eigenvalues --- 0.35054 0.35264 0.35294 0.35377 0.35428 Eigenvalues --- 0.35442 0.35472 0.35573 0.35715 0.35951 Eigenvalues --- 0.36098 0.36450 0.39391 0.40617 0.42501 Eigenvalues --- 0.42541 0.44357 0.45708 0.45820 0.46157 Eigenvalues --- 0.46547 0.47552 0.47932 0.48998 0.50187 Eigenvalues --- 0.51006 0.51693 0.51928 0.52679 0.54171 Eigenvalues --- 0.55062 0.56401 0.56917 0.58569 0.61210 Eigenvalues --- 0.64528 0.68331 1.29805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.96006576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.00862 -0.00862 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 -0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 0.00000 0.00000 2.05436 R20 2.06623 0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 -0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 -0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 -0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 0.00000 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3.07234 D55 -2.47346 0.00000 -0.00000 0.00001 0.00001 -2.47345 D56 0.52559 -0.00000 -0.00000 0.00001 0.00001 0.52560 D57 1.24220 0.00000 -0.00000 0.00001 0.00001 1.24221 D58 -2.04193 0.00000 -0.00000 0.00001 0.00001 -2.04192 D59 -0.20288 -0.00000 -0.00000 0.00000 0.00000 -0.20288 D60 -2.55640 -0.00000 -0.00000 0.00000 0.00000 -2.55640 D61 2.32291 -0.00000 -0.00000 0.00000 0.00000 2.32291 D62 -0.03061 -0.00000 0.00000 -0.00000 -0.00000 -0.03062 D63 3.13487 0.00000 -0.00000 0.00000 0.00000 3.13487 D64 -0.20872 -0.00000 -0.00000 0.00000 0.00000 -0.20872 D65 -0.02157 0.00000 -0.00000 0.00000 0.00000 -0.02157 D66 2.91802 -0.00000 -0.00000 0.00000 0.00000 2.91803 D67 -2.83055 0.00000 -0.00000 0.00000 0.00000 -2.83055 D68 0.51542 -0.00000 -0.00000 0.00000 0.00000 0.51542 D69 0.50887 0.00000 -0.00000 0.00000 0.00000 0.50887 D70 -2.42834 0.00000 -0.00000 0.00000 0.00000 -2.42834 D71 -0.27323 -0.00000 0.00000 -0.00000 -0.00000 -0.27324 D72 2.64857 -0.00000 0.00000 -0.00000 -0.00000 2.64857 D73 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-0.00000 0.00000 0.00000 0.00000 0.00695 D92 -3.12607 0.00000 -0.00000 0.00000 0.00000 -3.12606 D93 3.13518 0.00000 -0.00000 0.00000 0.00000 3.13518 D94 -0.00504 0.00000 -0.00000 0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 -0.00000 0.00000 0.00000 -0.00548 D96 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 -0.00000 0.00000 -0.00000 -0.00000 3.12956 D100 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 -0.00000 0.00000 0.00000 -3.14059 D103 3.13611 -0.00000 0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 0.00000 -0.00000 0.00000 0.00000 -0.00315 D105 0.00277 -0.00000 -0.00000 0.00000 0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.854088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618119 5.312591 7.284428 2 9 0 -1.114003 7.942131 3.832623 3 9 0 3.890591 9.618381 3.870317 4 8 0 3.106218 5.627731 4.901539 5 1 0 3.255435 5.388010 3.965259 6 7 0 5.272927 7.439824 0.955624 7 7 0 4.363243 6.039335 2.465097 8 7 0 4.956403 7.080645 3.087590 9 7 0 2.048745 7.544108 8.478209 10 7 0 -0.372928 9.400894 15.457663 11 6 0 4.576210 6.301031 1.188000 12 6 0 5.490170 7.904701 2.173835 13 6 0 4.935425 7.172740 4.539299 14 6 0 3.532494 6.929901 5.061228 15 6 0 2.417081 8.010128 4.922021 16 6 0 1.059369 7.519470 4.584766 17 6 0 0.115829 8.375081 4.148254 18 6 0 0.349400 9.805991 4.257559 19 6 0 1.638405 10.186031 4.202714 20 6 0 2.662344 9.349266 4.360352 21 6 0 3.065463 7.582007 6.293757 22 6 0 2.282562 6.923122 7.359866 23 6 0 0.985108 5.532056 8.862339 24 6 0 1.313415 6.768400 9.347572 25 6 0 0.950694 7.317983 10.667573 26 6 0 0.329374 6.523590 11.640425 27 6 0 -0.014648 7.054604 12.873223 28 6 0 0.265969 8.398116 13.149939 29 6 0 0.891185 9.200912 12.189860 30 6 0 1.229497 8.659367 10.958745 31 6 0 -0.087935 8.953641 14.428300 32 1 0 4.216068 5.648214 0.406194 33 1 0 6.011158 8.812947 2.439983 34 1 0 0.827462 6.468514 4.705277 35 1 0 -0.477388 10.443505 4.565413 36 1 0 3.693264 8.374094 6.689692 37 1 0 0.411224 4.748241 9.334510 38 1 0 0.117386 5.478752 11.441333 39 1 0 -0.494710 6.436550 13.623396 40 1 0 1.106729 10.240149 12.411403 41 1 0 1.713400 9.271419 10.207050 42 1 0 5.320185 8.149264 4.822493 43 1 0 5.578062 6.392565 4.956275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127761 0.000000 3 F 5.946436 5.277991 0.000000 4 O 2.826997 4.930445 4.195705 0.000000 5 H 3.701806 5.062915 4.278840 0.977932 0.000000 6 N 7.611602 7.022984 3.892608 4.852684 4.163907 7 N 5.593730 5.957430 3.873965 2.772324 1.975336 8 N 5.646556 6.176330 2.861593 2.970615 2.555115 9 N 2.567143 5.634081 5.378445 4.193247 5.145054 10 N 9.353088 11.739623 12.348744 11.737673 12.702110 11 C 6.847901 6.485812 4.320846 4.050257 3.207994 12 C 6.915921 6.809411 2.893684 4.278807 3.812739 13 C 4.690459 6.138968 2.742330 2.421626 2.517370 14 C 3.350096 4.911620 2.962165 1.379442 1.911894 15 C 3.673691 3.695939 2.421526 2.480150 2.914401 16 C 3.531386 2.338355 3.596065 2.805104 3.122437 17 C 4.633715 1.341475 3.983951 4.130109 4.337420 18 C 5.564371 2.407507 3.567238 5.047039 5.296134 19 C 5.766089 3.570406 2.346286 4.839517 5.068745 20 C 5.092678 4.064397 1.349499 3.786783 4.024848 21 C 2.868184 4.863621 3.271195 2.399818 3.204936 22 C 1.743842 5.001647 4.693306 2.898244 3.850507 23 C 1.714255 5.959259 7.075320 4.494018 5.399678 24 C 2.543381 6.138783 6.690631 4.927725 5.886102 25 C 3.989076 7.167222 7.754838 6.383603 7.345586 26 C 4.701287 8.065815 9.090356 7.343434 8.292138 27 C 6.077431 9.150341 10.142788 8.678913 9.634459 28 C 6.764096 9.429985 10.036848 9.153040 10.117113 29 C 6.301646 8.686123 8.853559 8.413895 9.368669 30 C 4.985232 7.535783 7.631968 7.028701 7.982170 31 C 8.197729 10.693191 11.302280 10.584114 11.548465 32 H 7.360169 6.738851 5.279044 4.630369 3.695602 33 H 7.417542 7.312023 2.681676 4.964225 4.653028 34 H 2.934845 2.588892 4.472312 2.436834 2.758653 35 H 6.173368 2.683120 4.499247 6.012229 6.312859 36 H 3.746029 5.608854 3.088051 3.329357 4.065824 37 H 2.444980 6.542019 8.104423 5.261914 6.109640 38 H 4.422632 8.091788 9.417743 7.191956 8.108469 39 H 6.775681 9.925197 11.156947 9.470568 10.413579 40 H 7.129392 9.154671 9.004812 9.037169 9.974846 41 H 4.921699 7.098911 6.709302 6.585200 7.511238 42 H 5.273815 6.513180 2.260239 3.356490 3.552825 43 H 4.718875 6.960422 3.799046 2.588045 2.717690 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185078 6.616552 6.142316 0.000000 10 N 15.685363 14.231590 13.667627 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815400 15.418379 12 C 1.321871 2.198724 1.341240 7.191562 14.597075 13 C 3.609427 2.431936 1.454778 4.897535 12.343175 14 C 4.488330 2.867603 2.438336 3.775516 11.377346 15 C 4.920712 3.702438 3.267603 3.605457 10.987180 16 C 5.561572 4.195161 4.197734 4.017259 11.127045 17 C 6.137039 5.131204 5.121692 4.814062 11.366350 18 C 6.382996 5.788916 5.479124 5.081119 11.230681 19 C 5.594193 5.257294 4.679320 5.042618 11.460182 20 C 4.696092 4.176205 3.468323 4.537824 11.505036 21 C 5.778302 4.326974 3.755865 2.409768 9.955303 22 C 7.086859 5.391574 5.042477 1.300380 8.874982 23 C 9.194623 7.252160 7.177536 2.308080 7.765981 24 C 9.303404 7.563164 7.249567 1.377761 6.863454 25 C 10.631015 8.975581 8.576606 2.459708 5.388456 26 C 11.808606 10.034603 9.740159 3.741297 4.831501 27 C 13.043619 11.336922 10.975911 4.879893 3.508955 28 C 13.217006 11.684064 11.179747 5.072739 2.596025 29 C 12.186433 10.799156 10.191803 4.226263 3.509489 30 C 10.858132 9.424807 8.850834 2.840427 4.833000 31 C 14.578870 13.092913 12.552495 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570247 16.176780 33 H 2.152620 3.226325 2.129031 7.332861 14.510763 34 H 5.896227 4.207653 4.476579 4.108948 11.209532 35 H 7.424203 6.873117 6.558877 5.486149 10.942535 36 H 6.020608 4.873107 4.030343 2.567511 9.719339 37 H 10.054178 8.029584 8.069868 3.351359 7.730141 38 H 11.848017 9.945571 9.786070 4.095845 5.635114 39 H 13.955093 12.176417 11.879928 5.845408 3.488080 40 H 12.507354 11.277444 10.570522 4.860663 3.489045 41 H 10.080370 8.798061 8.124239 2.466769 5.651413 42 H 3.931693 3.305276 2.069823 4.942954 12.127859 43 H 4.146693 2.794016 2.086120 5.117240 12.439593 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060384 3.622122 1.516442 0.000000 15 C 4.639587 4.124017 2.681371 1.558978 0.000000 16 C 5.038927 5.058952 3.891799 2.586688 1.482521 17 C 5.741062 5.744835 4.982675 3.820428 2.455131 18 C 6.290696 5.863815 5.295754 4.364615 2.818145 19 C 5.728213 4.914969 4.479236 3.863548 2.420392 20 C 4.797753 3.855415 3.152171 2.664904 1.472725 21 C 5.476496 4.791356 2.596609 1.470540 1.576498 22 C 6.613603 6.176339 3.880153 2.616507 2.672594 23 C 8.507809 8.406016 6.081573 4.784516 4.870060 24 C 8.800163 8.378482 6.033402 4.829404 4.727099 25 C 10.200042 9.648558 7.311288 6.184449 5.969985 26 C 11.284429 10.870033 8.488999 7.328773 7.190637 27 C 12.577293 12.062446 9.693889 8.580503 8.369465 28 C 12.886579 12.165961 9.871600 8.846077 8.513310 29 C 11.959500 11.097369 8.888220 7.934192 7.521157 30 C 10.593852 9.792727 7.559977 6.563197 6.186590 31 C 14.286221 13.505089 11.233792 10.244270 9.875963 32 H 1.080321 3.136817 4.463655 4.876406 5.404414 33 H 3.152183 1.080358 2.873083 4.069467 4.440993 34 H 5.143189 5.496515 4.171192 2.767088 2.224958 35 H 7.355669 6.912085 6.324329 5.354475 3.798216 36 H 5.945233 4.882844 2.758696 2.182529 2.210378 37 H 9.280296 9.329213 7.024290 5.723890 5.842382 38 H 11.211070 10.983559 8.586104 7.380687 7.361921 39 H 13.430252 13.002565 10.608919 9.474835 9.309597 40 H 12.390268 11.378782 9.275664 8.418263 7.923437 41 H 9.917770 8.981340 6.849037 5.938964 5.478828 42 H 4.144756 2.665351 1.087123 2.177079 2.908139 43 H 3.900254 3.168004 1.093400 2.117568 3.550983 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453962 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732626 4.058227 3.631790 2.650239 22 C 3.090794 4.137314 4.655357 4.585752 3.876531 23 C 4.717304 5.573243 6.314637 6.618034 6.136130 24 C 4.828350 5.572122 6.005373 6.185093 5.775192 25 C 6.087113 6.657025 6.902174 7.105845 6.843748 26 C 7.162890 7.720509 8.079682 8.393246 8.150255 27 C 8.370671 8.825291 9.051647 9.365689 9.214159 28 C 8.646600 9.002966 9.003526 9.226757 9.159920 29 C 7.790571 8.120998 7.973773 8.082283 8.028712 30 C 6.477339 6.906798 6.855305 6.938433 6.787327 31 C 10.013406 10.298329 10.215758 10.443257 10.444334 32 H 5.561188 6.184721 6.860848 6.453657 5.634466 33 H 5.549179 6.153440 6.028700 4.910555 3.897436 34 H 1.082964 2.109904 3.401139 3.837985 3.432855 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375731 3.700084 2.727559 37 H 5.537136 6.335494 7.166595 7.576996 7.139974 38 H 7.215565 7.847148 8.389602 8.767530 8.461559 39 H 9.234972 9.690664 9.989222 10.361372 10.210528 40 H 8.286169 8.528775 8.200440 8.226067 8.248214 41 H 5.925130 6.329666 6.127210 6.074059 5.923718 42 H 4.313665 5.252705 5.269971 4.253005 2.952574 43 H 4.671886 5.866793 6.283198 5.520792 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098630 4.722051 3.021737 2.507079 1.401264 27 C 7.283860 5.974243 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489405 5.518434 4.953960 3.764837 2.422049 30 C 5.127727 4.132242 3.772892 2.485695 1.400650 31 C 8.831539 7.726903 6.621071 5.705511 4.230507 32 H 6.302924 7.329214 9.053120 9.467230 10.897096 33 H 5.004389 6.455936 8.790454 8.600218 9.774275 34 H 2.961720 3.061180 4.264149 4.677284 6.023766 35 H 4.871051 5.274409 6.687660 6.291456 7.003189 36 H 1.085495 2.131791 4.486834 3.912322 4.945766 37 H 4.931673 3.482993 1.080119 2.212501 2.944769 38 H 6.293837 4.840720 2.721580 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951831 6.156565 5.897185 4.634957 3.406515 41 H 4.471695 3.734288 4.039987 2.676528 2.147024 42 H 2.751394 4.143529 6.477887 6.199784 7.344960 43 H 3.084928 4.113278 6.090405 6.132859 7.408634 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919758 13.240231 13.622345 12.748777 11.372906 33 H 11.053143 12.175985 12.160693 11.019290 9.770219 34 H 6.953230 8.232132 8.680493 7.968002 6.638323 35 H 8.128493 8.984347 8.856087 7.845332 6.853561 36 H 6.264973 7.329783 7.313120 6.227931 4.937241 37 H 2.911325 4.245370 5.282062 5.311278 4.313307 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604372 9.719721 9.744403 8.660260 7.392396 43 H 8.499633 9.715697 9.968786 9.065230 7.751004 31 32 33 34 35 31 C 0.000000 32 H 15.035615 0.000000 33 H 13.451337 4.168234 0.000000 34 H 10.077250 5.535129 6.123612 0.000000 35 H 9.982380 7.894456 7.019786 4.186019 0.000000 36 H 8.632461 6.869213 4.860581 3.972651 5.117554 37 H 6.624292 9.746878 9.768091 4.956046 7.481307 38 H 4.586826 11.772944 11.264001 6.845312 8.501812 39 H 2.673777 14.053730 13.154555 9.015654 9.904698 40 H 2.673985 13.224179 11.203551 8.584149 8.006893 41 H 4.600515 10.744661 8.888659 6.237842 6.164528 42 H 11.052886 5.194037 2.567932 4.798251 6.240311 43 H 11.330573 4.807528 3.518174 4.757832 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614227 2.249154 0.000000 39 H 8.328833 4.697408 2.460373 0.000000 40 H 6.550596 6.333408 4.958905 4.301268 0.000000 41 H 4.134836 4.787080 4.295933 4.958191 2.483075 42 H 2.486735 7.484862 8.832315 10.686547 8.928414 43 H 3.237847 6.969144 8.527017 10.582981 9.506612 41 42 43 41 H 0.000000 42 H 6.577354 0.000000 43 H 7.126995 1.780559 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): 0.3272164 0.0637436 0.0618389 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 2865.8970838674 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000014 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2660. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2106 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2492 2415. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000028 -0.000000206 -0.000001126 2 9 -0.000000166 0.000001504 0.000000328 3 9 -0.000000155 0.000001384 0.000000902 4 8 -0.000000216 0.000000707 -0.000000876 5 1 -0.000000198 0.000001362 -0.000001112 6 7 -0.000000485 0.000002728 -0.000000221 7 7 -0.000000155 0.000001813 -0.000000672 8 7 -0.000000258 0.000001577 -0.000000424 9 7 0.000000002 -0.000000686 0.000000234 10 7 0.000000444 -0.000003849 0.000001004 11 6 -0.000000176 0.000002917 -0.000000751 12 6 -0.000000246 0.000002159 -0.000000177 13 6 -0.000000029 0.000000976 -0.000000363 14 6 -0.000000006 0.000001113 -0.000000398 15 6 -0.000000356 0.000000910 0.000000058 16 6 0.000000084 0.000001002 0.000000097 17 6 -0.000000213 0.000001394 0.000000451 18 6 -0.000000207 0.000001283 0.000001049 19 6 0.000000178 0.000001194 0.000001319 20 6 -0.000000100 0.000001229 0.000000735 21 6 0.000000033 0.000000218 0.000000015 22 6 -0.000000004 -0.000000316 -0.000000364 23 6 0.000000077 -0.000000857 -0.000000766 24 6 0.000000127 -0.000001026 -0.000000432 25 6 0.000000200 -0.000001744 -0.000000076 26 6 0.000000216 -0.000002157 -0.000000445 27 6 0.000000258 -0.000002970 -0.000000223 28 6 0.000000339 -0.000002737 0.000000504 29 6 0.000000384 -0.000002370 0.000000650 30 6 0.000000279 -0.000001874 0.000000533 31 6 0.000000419 -0.000003507 0.000000810 32 1 -0.000000399 0.000002988 -0.000000937 33 1 -0.000000209 0.000001987 0.000000353 34 1 -0.000000150 0.000001073 -0.000000433 35 1 -0.000000094 0.000001158 0.000001464 36 1 -0.000000010 0.000000079 0.000000245 37 1 0.000000090 -0.000001071 -0.000001269 38 1 0.000000186 -0.000002010 -0.000000865 39 1 0.000000301 -0.000003057 -0.000000361 40 1 0.000000330 -0.000002505 0.000001305 41 1 0.000000174 -0.000001545 0.000000849 42 1 -0.000000090 0.000000891 0.000000086 43 1 -0.000000171 0.000000840 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003849 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000067 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 29 60 DE= -1.50D-11 DEPred=-5.85D-12 R= 2.56D+00 Trust test= 2.56D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00039 0.00192 0.00269 0.00570 0.00886 Eigenvalues --- 0.01138 0.01451 0.01542 0.01674 0.01795 Eigenvalues --- 0.01812 0.01878 0.01915 0.02055 0.02079 Eigenvalues --- 0.02099 0.02145 0.02151 0.02179 0.02186 Eigenvalues --- 0.02195 0.02207 0.02218 0.02235 0.02367 Eigenvalues --- 0.02445 0.02512 0.02556 0.02578 0.02658 Eigenvalues --- 0.03014 0.03600 0.04475 0.05233 0.05709 Eigenvalues --- 0.05896 0.05981 0.06710 0.06809 0.07233 Eigenvalues --- 0.08093 0.08433 0.09150 0.10276 0.12553 Eigenvalues --- 0.13065 0.14418 0.15148 0.15814 0.15939 Eigenvalues --- 0.15988 0.15993 0.16002 0.16007 0.16090 Eigenvalues --- 0.16329 0.17039 0.18945 0.19936 0.21019 Eigenvalues --- 0.22003 0.22236 0.22744 0.22880 0.23848 Eigenvalues --- 0.24013 0.24325 0.24490 0.24743 0.24981 Eigenvalues --- 0.25159 0.25834 0.26164 0.27736 0.28755 Eigenvalues --- 0.29869 0.30249 0.30644 0.32427 0.32828 Eigenvalues --- 0.33172 0.33518 0.34334 0.34703 0.34979 Eigenvalues --- 0.35055 0.35264 0.35293 0.35380 0.35428 Eigenvalues --- 0.35452 0.35468 0.35576 0.35717 0.35952 Eigenvalues --- 0.36100 0.36527 0.39287 0.40609 0.42503 Eigenvalues --- 0.42540 0.44209 0.45742 0.45871 0.46422 Eigenvalues --- 0.46587 0.47664 0.47951 0.49010 0.50191 Eigenvalues --- 0.51023 0.51789 0.51930 0.52729 0.54204 Eigenvalues --- 0.55040 0.56417 0.56885 0.58571 0.61326 Eigenvalues --- 0.64554 0.68433 1.29843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-6.68336757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.89700371D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 0.00000 0.00000 2.94605 R22 2.77892 0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 0.00000 -0.00000 -0.00000 2.78304 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 0.00000 0.00000 2.54165 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 0.00000 0.00000 0.00000 2.51659 R32 2.79248 0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 -0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 -0.00000 0.00000 0.00000 0.00000 2.78759 R37 2.64801 -0.00000 0.00000 0.00000 0.00000 2.64801 R38 2.64685 -0.00000 0.00000 0.00000 0.00000 2.64685 R39 2.61856 -0.00000 0.00000 -0.00000 -0.00000 2.61856 R40 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R42 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R43 2.64368 0.00000 0.00000 0.00000 0.00000 2.64368 R44 2.71757 0.00000 0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 -0.00000 0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 -0.00000 0.00000 0.00000 0.00000 1.87034 A3 1.79467 -0.00000 0.00000 -0.00000 -0.00000 1.79467 A4 1.79475 -0.00000 0.00000 -0.00000 -0.00000 1.79475 A5 1.91189 0.00000 0.00000 -0.00000 -0.00000 1.91189 A6 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09724 A7 2.27402 0.00000 0.00000 0.00000 0.00000 2.27403 A8 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99894 0.00000 0.00000 0.00000 0.00000 1.99894 A10 2.15931 -0.00000 0.00000 0.00000 0.00000 2.15931 A11 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21673 -0.00000 0.00000 -0.00000 -0.00000 2.21673 A14 2.14194 0.00000 0.00000 0.00000 0.00000 2.14194 A15 1.92480 -0.00000 0.00000 -0.00000 -0.00000 1.92480 A16 1.88779 0.00000 0.00000 0.00000 0.00000 1.88779 A17 1.90383 0.00000 0.00000 0.00000 0.00000 1.90383 A18 1.96234 0.00000 0.00000 0.00000 0.00000 1.96234 A19 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A20 1.91090 -0.00000 0.00000 0.00000 0.00000 1.91090 A21 1.97927 0.00000 0.00000 -0.00000 -0.00000 1.97927 A22 2.00717 0.00000 0.00000 -0.00000 -0.00000 2.00717 A23 2.00148 -0.00000 0.00000 -0.00000 -0.00000 2.00148 A24 2.11791 -0.00000 0.00000 0.00000 0.00000 2.11791 A25 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A26 2.03335 0.00000 0.00000 -0.00000 -0.00000 2.03334 A27 2.14713 -0.00000 0.00000 -0.00000 -0.00000 2.14713 A28 1.94625 0.00000 0.00000 0.00000 0.00000 1.94626 A29 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A30 2.10631 -0.00000 0.00000 -0.00000 -0.00000 2.10631 A31 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A32 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A33 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A34 2.11021 0.00000 0.00000 -0.00000 -0.00000 2.11021 A35 2.07440 -0.00000 0.00000 -0.00000 -0.00000 2.07440 A36 2.08110 -0.00000 0.00000 0.00000 0.00000 2.08110 A37 2.01415 -0.00000 0.00000 0.00000 0.00000 2.01416 A38 2.06650 0.00000 0.00000 -0.00000 -0.00000 2.06650 A39 2.18219 0.00000 0.00000 -0.00000 -0.00000 2.18219 A40 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15857 A41 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 A42 2.13119 -0.00000 0.00000 -0.00000 -0.00000 2.13118 A43 2.08109 0.00000 0.00000 0.00000 0.00000 2.08110 A44 2.18367 0.00000 0.00000 0.00000 0.00000 2.18368 A45 2.03266 -0.00000 0.00000 0.00000 0.00000 2.03266 A46 2.13050 -0.00000 0.00000 -0.00000 -0.00000 2.13050 A47 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A48 1.94832 0.00000 0.00000 0.00000 0.00000 1.94832 A49 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A50 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A51 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10095 A54 2.25007 0.00000 0.00000 0.00000 0.00000 2.25007 A55 1.99662 0.00000 0.00000 -0.00000 -0.00000 1.99661 A56 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 A57 2.20811 -0.00000 0.00000 0.00000 0.00000 2.20812 A58 2.11656 -0.00000 0.00000 0.00000 0.00000 2.11656 A59 2.08734 -0.00000 0.00000 -0.00000 -0.00000 2.08734 A60 2.07928 0.00000 0.00000 -0.00000 -0.00000 2.07928 A61 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A62 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A63 2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A64 2.08724 -0.00000 0.00000 0.00000 0.00000 2.08724 A65 2.10262 0.00000 0.00000 0.00000 0.00000 2.10262 A66 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A67 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A68 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A69 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A70 2.08765 -0.00000 0.00000 0.00000 0.00000 2.08765 A71 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A74 2.07795 0.00000 0.00000 -0.00000 -0.00000 2.07795 A75 2.09932 -0.00000 0.00000 0.00000 0.00000 2.09932 A76 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00908 0.00000 0.00000 -0.00000 -0.00000 0.00907 D2 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D3 -0.01021 0.00000 0.00000 0.00000 0.00000 -0.01021 D4 3.12742 -0.00000 0.00000 0.00001 0.00001 3.12743 D5 -0.89479 0.00000 0.00000 0.00001 0.00001 -0.89478 D6 1.65035 -0.00000 0.00000 0.00000 0.00000 1.65035 D7 2.87009 -0.00000 0.00000 0.00000 0.00000 2.87009 D8 -0.00694 0.00000 0.00000 -0.00000 -0.00000 -0.00694 D9 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D10 0.00581 -0.00000 0.00000 0.00000 0.00000 0.00581 D11 -3.13010 0.00000 0.00000 0.00000 0.00000 -3.13010 D12 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D13 3.13396 -0.00000 0.00000 -0.00001 -0.00001 3.13395 D14 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D15 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D16 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D17 3.13306 -0.00000 0.00000 0.00000 0.00000 3.13306 D18 -3.13737 0.00000 0.00000 0.00001 0.00001 -3.13735 D19 -0.00118 0.00000 0.00000 0.00001 0.00001 -0.00116 D20 -0.83324 -0.00000 0.00000 -0.00002 -0.00002 -0.83326 D21 -2.98571 0.00000 0.00000 -0.00002 -0.00002 -2.98573 D22 1.22036 -0.00000 0.00000 -0.00002 -0.00002 1.22034 D23 2.30033 -0.00000 0.00000 -0.00003 -0.00003 2.30029 D24 0.14786 -0.00000 0.00000 -0.00003 -0.00003 0.14783 D25 -1.92925 -0.00000 0.00000 -0.00003 -0.00003 -1.92929 D26 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D27 -3.13513 -0.00000 0.00000 -0.00001 -0.00001 -3.13513 D28 -0.00301 0.00000 0.00000 0.00001 0.00001 -0.00300 D29 -3.13761 0.00000 0.00000 0.00000 0.00000 -3.13760 D30 1.20424 0.00000 0.00000 0.00000 0.00000 1.20425 D31 -1.29873 0.00000 0.00000 0.00001 0.00001 -1.29872 D32 -2.60249 0.00000 0.00000 0.00001 0.00001 -2.60249 D33 -2.97051 -0.00000 0.00000 0.00000 0.00000 -2.97050 D34 0.80970 -0.00000 0.00000 0.00001 0.00001 0.80971 D35 -0.49406 -0.00000 0.00000 0.00001 0.00001 -0.49405 D36 -0.86790 -0.00000 0.00000 0.00001 0.00001 -0.86789 D37 2.91231 0.00000 0.00000 0.00001 0.00001 2.91232 D38 1.60855 0.00000 0.00000 0.00001 0.00001 1.60856 D39 -0.04122 -0.00000 0.00000 -0.00000 -0.00000 -0.04122 D40 -2.56092 -0.00000 0.00000 -0.00000 -0.00000 -2.56092 D41 2.45236 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-0.00001 -0.00001 -0.20288 D60 -2.55640 0.00000 0.00000 -0.00000 -0.00000 -2.55640 D61 2.32291 0.00000 0.00000 -0.00000 -0.00000 2.32290 D62 -0.03062 0.00000 0.00000 0.00000 0.00000 -0.03061 D63 3.13487 -0.00000 0.00000 -0.00000 -0.00000 3.13487 D64 -0.20872 0.00000 0.00000 -0.00000 -0.00000 -0.20872 D65 -0.02157 -0.00000 0.00000 -0.00000 -0.00000 -0.02157 D66 2.91803 0.00000 0.00000 -0.00000 -0.00000 2.91802 D67 -2.83055 -0.00000 0.00000 -0.00001 -0.00001 -2.83056 D68 0.51542 0.00000 0.00000 -0.00001 -0.00001 0.51542 D69 0.50887 -0.00000 0.00000 -0.00000 -0.00000 0.50887 D70 -2.42834 -0.00000 0.00000 -0.00001 -0.00001 -2.42835 D71 -0.27324 0.00000 0.00000 0.00000 0.00000 -0.27323 D72 2.64857 0.00000 0.00000 0.00001 0.00001 2.64857 D73 2.73958 0.00000 0.00000 0.00001 0.00001 2.73959 D74 -0.25356 -0.00000 0.00000 0.00000 0.00000 -0.25356 D75 -0.12377 0.00000 0.00000 0.00002 0.00002 -0.12375 D76 3.00472 0.00000 0.00000 0.00003 0.00003 3.00474 D77 1.19503 0.00000 0.00000 0.00002 0.00002 1.19505 D78 -1.95966 0.00000 0.00000 0.00003 0.00003 -1.95964 D79 -2.73950 -0.00000 0.00000 0.00001 0.00001 -2.73949 D80 0.38899 0.00000 0.00000 0.00002 0.00002 0.38901 D81 0.00978 -0.00000 0.00000 -0.00001 -0.00001 0.00978 D82 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D83 -3.12742 0.00000 0.00000 -0.00001 -0.00001 -3.12744 D84 0.00657 -0.00000 0.00000 -0.00001 -0.00001 0.00656 D85 -3.02171 -0.00000 0.00000 -0.00011 -0.00011 -3.02183 D86 0.12083 -0.00000 0.00000 -0.00011 -0.00011 0.12072 D87 0.12780 -0.00000 0.00000 -0.00011 -0.00011 0.12769 D88 -3.01284 -0.00000 0.00000 -0.00011 -0.00011 -3.01295 D89 -3.13370 0.00000 0.00000 -0.00000 -0.00000 -3.13370 D90 0.01647 0.00000 0.00000 -0.00001 -0.00001 0.01646 D91 0.00695 0.00000 0.00000 -0.00001 -0.00001 0.00694 D92 -3.12606 -0.00000 0.00000 -0.00001 -0.00001 -3.12608 D93 3.13518 -0.00000 0.00000 0.00000 0.00000 3.13518 D94 -0.00504 -0.00000 0.00000 0.00000 0.00000 -0.00504 D95 -0.00548 -0.00000 0.00000 0.00000 0.00000 -0.00548 D96 3.13748 0.00000 0.00000 0.00001 0.00001 3.13749 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00357 D98 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 0.00000 0.00000 0.00001 0.00001 3.12957 D100 -0.00786 0.00000 0.00000 0.00001 0.00001 -0.00785 D101 -0.00133 -0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 0.00001 0.00001 3.13611 D104 -0.00315 -0.00000 0.00000 0.00000 0.00000 -0.00315 D105 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D109 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000393 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.931674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618194 5.312562 7.284455 2 9 0 -1.113995 7.942084 3.832656 3 9 0 3.890585 9.618391 3.870346 4 8 0 3.106251 5.627725 4.901545 5 1 0 3.255461 5.388005 3.965264 6 7 0 5.272846 7.439869 0.955601 7 7 0 4.363246 6.039340 2.465087 8 7 0 4.956393 7.080662 3.087573 9 7 0 2.048769 7.544100 8.478215 10 7 0 -0.372988 9.400932 15.457627 11 6 0 4.576169 6.301054 1.187987 12 6 0 5.490110 7.904741 2.173809 13 6 0 4.935441 7.172749 4.539282 14 6 0 3.532518 6.929899 5.061232 15 6 0 2.417092 8.010116 4.922037 16 6 0 1.059384 7.519445 4.584792 17 6 0 0.115834 8.375047 4.148280 18 6 0 0.349391 9.805958 4.257579 19 6 0 1.638392 10.186015 4.202733 20 6 0 2.662339 9.349258 4.360372 21 6 0 3.065494 7.581998 6.293766 22 6 0 2.282604 6.923106 7.359879 23 6 0 0.985170 5.532031 8.862360 24 6 0 1.313446 6.768388 9.347581 25 6 0 0.950704 7.317981 10.667572 26 6 0 0.329271 6.523625 11.640383 27 6 0 -0.014767 7.054648 12.873172 28 6 0 0.265943 8.398133 13.149921 29 6 0 0.891269 9.200894 12.189883 30 6 0 1.229597 8.659339 10.958776 31 6 0 -0.087979 8.953669 14.428271 32 1 0 4.216024 5.648233 0.406185 33 1 0 6.011079 8.813000 2.439950 34 1 0 0.827486 6.468488 4.705311 35 1 0 -0.477405 10.443464 4.565428 36 1 0 3.693289 8.374091 6.689694 37 1 0 0.411307 4.748205 9.334539 38 1 0 0.117198 5.478810 11.441262 39 1 0 -0.494918 6.436622 13.623311 40 1 0 1.106883 10.240112 12.411450 41 1 0 1.713583 9.271364 10.207113 42 1 0 5.320200 8.149272 4.822476 43 1 0 5.578087 6.392573 4.956243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127782 0.000000 3 F 5.946433 5.277997 0.000000 4 O 2.826995 4.930441 4.195708 0.000000 5 H 3.701806 5.062909 4.278850 0.977932 0.000000 6 N 7.611590 7.022920 3.892601 4.852676 4.163899 7 N 5.593731 5.957419 3.873986 2.772325 1.975336 8 N 5.646554 6.176309 2.861599 2.970613 2.555112 9 N 2.567143 5.634065 5.378422 4.193248 5.145054 10 N 9.353091 11.739560 12.348701 11.737677 12.702111 11 C 6.847895 6.485771 4.320857 4.050252 3.207989 12 C 6.915911 6.809359 2.893668 4.278800 3.812732 13 C 4.690458 6.138963 2.742328 2.421625 2.517367 14 C 3.350095 4.911619 2.962163 1.379442 1.911895 15 C 3.673698 3.695938 2.421525 2.480151 2.914403 16 C 3.531399 2.338355 3.596069 2.805103 3.122436 17 C 4.633734 1.341475 3.983955 4.130106 4.337415 18 C 5.564391 2.407506 3.567238 5.047038 5.296130 19 C 5.766105 3.570408 2.346285 4.839520 5.068748 20 C 5.092683 4.064396 1.349499 3.786784 4.024851 21 C 2.868184 4.863625 3.271183 2.399817 3.204935 22 C 1.743842 5.001650 4.693294 2.898243 3.850506 23 C 1.714255 5.959259 7.075308 4.494018 5.399678 24 C 2.543381 6.138764 6.690610 4.927727 5.886103 25 C 3.989077 7.167187 7.754810 6.383606 7.345587 26 C 4.701288 8.065707 9.090325 7.343446 8.292145 27 C 6.077432 9.150233 10.142752 8.678923 9.634465 28 C 6.764098 9.429932 10.036810 9.153044 10.117115 29 C 6.301648 8.686134 8.853525 8.413891 9.368665 30 C 4.985235 7.535812 7.631939 7.028696 7.982166 31 C 8.197732 10.693132 11.302240 10.584117 11.548467 32 H 7.360162 6.738809 5.279060 4.630364 3.695597 33 H 7.417529 7.311963 2.681637 4.964217 4.653020 34 H 2.934854 2.588891 4.472318 2.436834 2.758655 35 H 6.173394 2.683115 4.499247 6.012230 6.312856 36 H 3.746028 5.608857 3.088031 3.329357 4.065824 37 H 2.444978 6.542027 8.104412 5.261912 6.109638 38 H 4.422632 8.091628 9.417715 7.191976 8.108483 39 H 6.775681 9.925049 11.156909 9.470583 10.413588 40 H 7.129395 9.154722 9.004777 9.037160 9.974838 41 H 4.921702 7.099006 6.709276 6.585187 7.511228 42 H 5.273814 6.513181 2.260235 3.356489 3.552823 43 H 4.718871 6.960416 3.799044 2.588041 2.717680 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185063 6.616556 6.142318 0.000000 10 N 15.685342 14.231595 13.667632 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815392 15.418367 12 C 1.321871 2.198724 1.341240 7.191552 14.597065 13 C 3.609427 2.431935 1.454778 4.897547 12.343195 14 C 4.488320 2.867607 2.438335 3.775517 11.377346 15 C 4.920684 3.702442 3.267597 3.605445 10.987154 16 C 5.561531 4.195159 4.197722 4.017242 11.127004 17 C 6.136980 5.131196 5.121673 4.814047 11.366297 18 C 6.382934 5.788909 5.479107 5.081108 11.230625 19 C 5.594144 5.257296 4.679309 5.042605 11.460132 20 C 4.696060 4.176212 3.468318 4.537808 11.504996 21 C 5.778288 4.326977 3.755863 2.409768 9.955301 22 C 7.086845 5.391577 5.042476 1.300380 8.874982 23 C 9.194610 7.252162 7.177537 2.308080 7.765985 24 C 9.303389 7.563167 7.249570 1.377761 6.863455 25 C 10.631000 8.975585 8.576611 2.459708 5.388456 26 C 11.808599 10.034617 9.740180 3.741303 4.831502 27 C 13.043609 11.336934 10.975930 4.879896 3.508957 28 C 13.216988 11.684069 11.179753 5.072738 2.596025 29 C 12.186407 10.799153 10.191794 4.226257 3.509488 30 C 10.858107 9.424803 8.850823 2.840420 4.833000 31 C 14.578851 13.092918 12.552501 6.477326 1.157949 32 H 2.151439 2.100884 3.128872 8.570237 16.176763 33 H 2.152619 3.226325 2.129031 7.332847 14.510750 34 H 5.896196 4.207655 4.476572 4.108927 11.209490 35 H 7.424138 6.873110 6.558860 5.486144 10.942475 36 H 6.020598 4.873111 4.030343 2.567516 9.719344 37 H 10.054164 8.029584 8.069866 3.351358 7.730148 38 H 11.848019 9.945594 9.786106 4.095857 5.635114 39 H 13.955088 12.176434 11.879956 5.845414 3.488082 40 H 12.507322 11.277434 10.570503 4.860655 3.489044 41 H 10.080338 8.798049 8.124213 2.466755 5.651412 42 H 3.931694 3.305277 2.069824 4.942967 12.127879 43 H 4.146702 2.794006 2.086120 5.117263 12.439637 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537506 0.000000 14 C 4.060379 3.622111 1.516443 0.000000 15 C 4.639573 4.123991 2.681374 1.558981 0.000000 16 C 5.038903 5.058916 3.891797 2.586688 1.482520 17 C 5.741025 5.744786 4.982671 3.820427 2.455130 18 C 6.290660 5.863763 5.295753 4.364616 2.818144 19 C 5.728190 4.914924 4.479238 3.863551 2.420394 20 C 4.797742 3.855383 3.152173 2.664905 1.472724 21 C 5.476490 4.791343 2.596613 1.470539 1.576499 22 C 6.613596 6.176328 3.880158 2.616508 2.672593 23 C 8.507801 8.406007 6.081578 4.784516 4.870057 24 C 8.800155 8.378473 6.033414 4.829405 4.727088 25 C 10.200034 9.648549 7.311303 6.184451 5.969968 26 C 11.284426 10.870039 8.489039 7.328785 7.190607 27 C 12.577287 12.062449 9.693927 8.580513 8.369432 28 C 12.886569 12.165951 9.871619 8.846079 8.513288 29 C 11.959485 11.097346 8.888216 7.934185 7.521148 30 C 10.593837 9.792703 7.559969 6.563188 6.186587 31 C 14.286210 13.505080 11.233812 10.244271 9.875939 32 H 1.080321 3.136817 4.463653 4.876403 5.404402 33 H 3.152182 1.080358 2.873085 4.069453 4.440959 34 H 5.143173 5.496488 4.171191 2.767088 2.224957 35 H 7.355630 6.912032 6.324331 5.354479 3.798219 36 H 5.945229 4.882835 2.758702 2.182528 2.210378 37 H 9.280287 9.329202 7.024292 5.723889 5.842381 38 H 11.211074 10.983579 8.586165 7.380709 7.361883 39 H 13.430250 13.002578 10.608971 9.474850 9.309558 40 H 12.390249 11.378749 9.275646 8.418250 7.923436 41 H 9.917751 8.981302 6.849004 5.938946 5.478841 42 H 4.144756 2.665352 1.087123 2.177080 2.908146 43 H 3.900253 3.168017 1.093400 2.117567 3.550986 16 17 18 19 20 16 C 0.000000 17 C 1.346434 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755325 2.366591 1.344981 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636092 3.732630 4.058235 3.631796 2.650237 22 C 3.090792 4.137318 4.655364 4.585756 3.876526 23 C 4.717299 5.573243 6.314640 6.618035 6.136124 24 C 4.828332 5.572105 6.005360 6.185080 5.775176 25 C 6.087086 6.656994 6.902146 7.105820 6.843724 26 C 7.162827 7.720423 8.079598 8.393183 8.150213 27 C 8.370608 8.825205 9.051561 9.365623 9.214114 28 C 8.646564 9.002922 9.003481 9.226716 9.159886 29 C 7.790568 8.121004 7.973781 8.082278 8.028695 30 C 6.477346 6.906820 6.855330 6.938442 6.787318 31 C 10.013368 10.298280 10.215707 10.443211 10.444297 32 H 5.561165 6.184686 6.860813 6.453637 5.634458 33 H 5.549136 6.153381 6.028635 4.910496 3.897390 34 H 1.082964 2.109905 3.401138 3.837989 3.432856 35 H 3.303329 2.191870 1.088475 2.162041 3.331264 36 H 3.478289 4.388277 4.375738 3.700087 2.727554 37 H 5.537136 6.335501 7.166605 7.577001 7.139970 38 H 7.215476 7.847024 8.389483 8.767446 8.461509 39 H 9.234890 9.690549 9.989105 10.361286 10.210474 40 H 8.286185 8.528812 8.200482 8.226085 8.248208 41 H 5.925175 6.329743 6.127297 6.074111 5.923731 42 H 4.313668 5.252708 5.269977 4.253012 2.952581 43 H 4.671883 5.866789 6.283198 5.520795 4.195073 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424020 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539606 1.475132 0.000000 26 C 6.098638 4.722056 3.021733 2.507080 1.401264 27 C 7.283865 5.974246 4.405093 3.778345 2.422013 28 C 7.450531 6.306124 5.207207 4.267449 2.792432 29 C 6.489397 5.518430 4.953966 3.764838 2.422049 30 C 5.127719 4.132238 3.772898 2.485695 1.400650 31 C 8.831538 7.726902 6.621074 5.705512 4.230508 32 H 6.302917 7.329207 9.053110 9.467220 10.897084 33 H 5.004372 6.455921 8.790442 8.600206 9.774264 34 H 2.961717 3.061173 4.264139 4.677261 6.023735 35 H 4.871065 5.274422 6.687670 6.291448 7.003164 36 H 1.085495 2.131792 4.486835 3.912326 4.945772 37 H 4.931672 3.482992 1.080118 2.212502 2.944772 38 H 6.293852 4.840730 2.721570 2.734506 2.162378 39 H 8.228648 6.868907 5.067110 4.654259 3.406319 40 H 6.951819 6.156559 5.897192 4.634958 3.406515 41 H 4.471678 3.734279 4.039995 2.676527 2.147024 42 H 2.751398 4.143535 6.477893 6.199797 7.344977 43 H 3.084935 4.113288 6.090416 6.132882 7.408666 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455694 3.722907 32 H 11.919746 13.240217 13.622330 12.748762 11.372892 33 H 11.053151 12.175990 12.160681 11.019261 9.770188 34 H 6.953164 8.232067 8.680455 7.967994 6.638325 35 H 8.128398 8.984248 8.856041 7.845353 6.853602 36 H 6.264995 7.329802 7.313125 6.227921 4.937227 37 H 2.911316 4.245367 5.282069 5.311289 4.313319 38 H 1.084556 2.133318 3.385866 3.874729 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604415 9.719762 9.744423 8.660255 7.392387 43 H 8.499704 9.715766 9.968826 9.065234 7.751000 31 32 33 34 35 31 C 0.000000 32 H 15.035599 0.000000 33 H 13.451325 4.168234 0.000000 34 H 10.077210 5.535113 6.123579 0.000000 35 H 9.982326 7.894416 7.019721 4.186018 0.000000 36 H 8.632467 6.869210 4.860567 3.972648 5.117568 37 H 6.624298 9.746867 9.768079 4.956040 7.481324 38 H 4.586825 11.772935 11.264026 6.845219 8.501673 39 H 2.673777 14.053717 13.154571 9.015570 9.904562 40 H 2.673985 13.224163 11.203509 8.584160 8.006959 41 H 4.600515 10.744649 8.888610 6.237877 6.164646 42 H 11.052907 5.194037 2.567933 4.798253 6.240321 43 H 11.330615 4.807524 3.518192 4.757829 7.295987 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614264 2.249126 0.000000 39 H 8.328860 4.697400 2.460371 0.000000 40 H 6.550574 6.333423 4.958905 4.301268 0.000000 41 H 4.134800 4.787095 4.295933 4.958190 2.483075 42 H 2.486742 7.484864 8.832380 10.686602 8.928392 43 H 3.237859 6.969149 8.527118 10.583072 9.506594 41 42 43 41 H 0.000000 42 H 6.577316 0.000000 43 H 7.126953 1.780559 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): 0.3272181 0.0637438 0.0618390 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 2865.8985930877 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000112 -0.000071 0.000048 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2365 1477. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2153 395. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000044 -0.000000145 -0.000001018 2 9 -0.000000222 0.000001442 0.000000306 3 9 -0.000000156 0.000001272 0.000000866 4 8 -0.000000140 0.000001000 -0.000000944 5 1 -0.000000201 0.000001319 -0.000001055 6 7 -0.000000210 0.000002655 -0.000000327 7 7 -0.000000323 0.000002186 -0.000000920 8 7 -0.000000181 0.000001709 -0.000000473 9 7 0.000000101 -0.000000766 -0.000000155 10 7 0.000000483 -0.000003992 0.000000950 11 6 -0.000000431 0.000002371 -0.000000653 12 6 -0.000000240 0.000002196 0.000000253 13 6 -0.000000246 0.000001119 -0.000000287 14 6 -0.000000163 0.000000779 -0.000000394 15 6 0.000000095 0.000000841 0.000000348 16 6 -0.000000326 0.000001194 -0.000000037 17 6 0.000000052 0.000001258 0.000000509 18 6 -0.000000017 0.000001357 0.000001151 19 6 -0.000000327 0.000001130 0.000001182 20 6 0.000000101 0.000001333 0.000000755 21 6 -0.000000084 0.000000251 -0.000000080 22 6 -0.000000045 -0.000000117 -0.000000309 23 6 0.000000003 -0.000000818 -0.000000961 24 6 0.000000132 -0.000001187 -0.000000267 25 6 0.000000167 -0.000001684 -0.000000028 26 6 0.000000263 -0.000002142 -0.000000425 27 6 0.000000315 -0.000002504 -0.000000047 28 6 0.000000325 -0.000003022 0.000000405 29 6 0.000000234 -0.000002430 0.000000983 30 6 0.000000165 -0.000001942 0.000000512 31 6 0.000000455 -0.000003340 0.000000676 32 1 -0.000000343 0.000002979 -0.000001061 33 1 -0.000000186 0.000002009 0.000000364 34 1 -0.000000114 0.000001030 -0.000000485 35 1 -0.000000026 0.000001163 0.000001493 36 1 0.000000053 0.000000062 0.000000295 37 1 0.000000050 -0.000001116 -0.000001210 38 1 0.000000202 -0.000002108 -0.000000873 39 1 0.000000340 -0.000003073 -0.000000426 40 1 0.000000344 -0.000002556 0.000001269 41 1 0.000000229 -0.000001491 0.000000787 42 1 -0.000000077 0.000000936 0.000000098 43 1 -0.000000093 0.000000842 -0.000000766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003992 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 0.000000209 RMS 0.000000053 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 29 61 DE= 2.27D-12 DEPred=-2.93D-11 R=-7.76D-02 Trust test=-7.76D-02 RLast= 2.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 ITU= 0 Eigenvalues --- 0.00036 0.00194 0.00254 0.00566 0.00894 Eigenvalues --- 0.01133 0.01457 0.01542 0.01677 0.01796 Eigenvalues --- 0.01813 0.01878 0.01916 0.02061 0.02079 Eigenvalues --- 0.02099 0.02145 0.02151 0.02180 0.02185 Eigenvalues --- 0.02195 0.02207 0.02219 0.02236 0.02364 Eigenvalues --- 0.02457 0.02513 0.02554 0.02579 0.02660 Eigenvalues --- 0.03024 0.03595 0.04478 0.05222 0.05711 Eigenvalues --- 0.05924 0.05973 0.06703 0.06821 0.07243 Eigenvalues --- 0.08083 0.08417 0.09146 0.10333 0.12491 Eigenvalues --- 0.13022 0.14371 0.15157 0.15818 0.15944 Eigenvalues --- 0.15988 0.15993 0.16002 0.16007 0.16088 Eigenvalues --- 0.16357 0.17039 0.18948 0.19869 0.21049 Eigenvalues --- 0.22003 0.22236 0.22697 0.22880 0.23854 Eigenvalues --- 0.24007 0.24309 0.24487 0.24745 0.24982 Eigenvalues --- 0.25173 0.25832 0.26136 0.27763 0.28723 Eigenvalues --- 0.29861 0.30191 0.30591 0.32459 0.32794 Eigenvalues --- 0.33255 0.33606 0.34323 0.34711 0.34977 Eigenvalues --- 0.35056 0.35260 0.35293 0.35386 0.35431 Eigenvalues --- 0.35465 0.35473 0.35570 0.35718 0.35953 Eigenvalues --- 0.36102 0.36649 0.39204 0.40566 0.42497 Eigenvalues --- 0.42523 0.44160 0.45700 0.45841 0.46276 Eigenvalues --- 0.46561 0.47622 0.47936 0.48958 0.50201 Eigenvalues --- 0.50989 0.51815 0.51925 0.52687 0.54145 Eigenvalues --- 0.54945 0.56391 0.56864 0.58567 0.61392 Eigenvalues --- 0.64562 0.68412 1.29846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.18496418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.46704 0.53296 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 0.00000 2.49797 R9 2.55194 0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 0.00000 2.05436 R20 2.06623 0.00000 0.00000 -0.00000 0.00000 2.06623 R21 2.94605 -0.00000 -0.00000 0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 0.00000 -0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 -0.00000 0.00000 2.80156 R24 2.78304 0.00000 0.00000 -0.00000 0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 -0.00000 0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 0.00000 2.74759 R29 2.54165 -0.00000 -0.00000 0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 0.00000 -0.00000 2.05692 R31 2.51659 0.00000 -0.00000 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1.87034 A3 1.79467 0.00000 0.00000 -0.00000 0.00000 1.79467 A4 1.79475 0.00000 0.00000 -0.00000 0.00000 1.79475 A5 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A6 2.09724 0.00000 0.00000 -0.00000 0.00000 2.09725 A7 2.27403 -0.00000 -0.00000 0.00000 -0.00000 2.27403 A8 1.94955 0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99894 -0.00000 -0.00000 0.00000 -0.00000 1.99894 A10 2.15931 -0.00000 -0.00000 0.00000 -0.00000 2.15931 A11 2.12493 0.00000 0.00000 -0.00000 0.00000 2.12493 A12 1.92450 -0.00000 -0.00000 -0.00000 -0.00000 1.92450 A13 2.21673 0.00000 0.00000 -0.00000 -0.00000 2.21673 A14 2.14194 0.00000 -0.00000 0.00000 0.00000 2.14194 A15 1.92480 0.00000 0.00000 -0.00000 0.00000 1.92480 A16 1.88779 -0.00000 -0.00000 0.00000 -0.00000 1.88779 A17 1.90383 -0.00000 -0.00000 0.00000 -0.00000 1.90383 A18 1.96234 -0.00000 -0.00000 0.00000 -0.00000 1.96234 A19 1.87363 -0.00000 0.00000 -0.00000 0.00000 1.87363 A20 1.91090 0.00000 -0.00000 0.00000 -0.00000 1.91090 A21 1.97927 0.00000 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3.07233 -0.00000 0.00000 -0.00000 0.00000 3.07233 D55 -2.47347 0.00000 0.00001 -0.00000 0.00001 -2.47346 D56 0.52559 0.00000 0.00000 -0.00000 0.00000 0.52560 D57 1.24220 0.00000 0.00001 -0.00000 0.00001 1.24220 D58 -2.04193 -0.00000 0.00001 -0.00000 0.00000 -2.04193 D59 -0.20288 0.00000 0.00000 -0.00000 0.00000 -0.20288 D60 -2.55640 -0.00000 0.00000 -0.00000 0.00000 -2.55640 D61 2.32290 0.00000 0.00000 0.00000 0.00000 2.32291 D62 -0.03061 -0.00000 -0.00000 0.00000 -0.00000 -0.03061 D63 3.13487 0.00000 0.00000 -0.00000 0.00000 3.13487 D64 -0.20872 0.00000 0.00000 -0.00000 0.00000 -0.20872 D65 -0.02157 0.00000 0.00000 -0.00000 0.00000 -0.02157 D66 2.91802 0.00000 0.00000 -0.00000 0.00000 2.91802 D67 -2.83056 0.00000 0.00000 -0.00000 0.00000 -2.83055 D68 0.51542 0.00000 0.00000 -0.00000 0.00000 0.51542 D69 0.50887 0.00000 0.00000 -0.00000 0.00000 0.50887 D70 -2.42835 0.00000 0.00000 0.00000 0.00000 -2.42834 D71 -0.27323 -0.00000 -0.00000 0.00000 -0.00000 -0.27323 D72 2.64857 -0.00000 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0.00001 0.01647 D91 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00695 D92 -3.12608 0.00000 0.00001 0.00000 0.00001 -3.12607 D93 3.13518 0.00000 -0.00000 -0.00000 -0.00000 3.13518 D94 -0.00504 0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D95 -0.00548 0.00000 -0.00000 -0.00000 -0.00000 -0.00548 D96 3.13749 -0.00000 -0.00000 0.00000 -0.00000 3.13749 D97 -0.00357 0.00000 -0.00000 0.00000 -0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12957 -0.00000 -0.00001 -0.00000 -0.00001 3.12956 D100 -0.00785 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D103 3.13611 -0.00000 -0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D106 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D108 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 0.00000 0.00000 -0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.965448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618158 5.312576 7.284442 2 9 0 -1.113994 7.942112 3.832638 3 9 0 3.890595 9.618386 3.870338 4 8 0 3.106234 5.627728 4.901543 5 1 0 3.255447 5.388006 3.965263 6 7 0 5.272874 7.439849 0.955611 7 7 0 4.363244 6.039334 2.465092 8 7 0 4.956397 7.080651 3.087581 9 7 0 2.048760 7.544103 8.478213 10 7 0 -0.372964 9.400914 15.457642 11 6 0 4.576183 6.301042 1.187993 12 6 0 5.490132 7.904723 2.173820 13 6 0 4.935435 7.172741 4.539290 14 6 0 3.532508 6.929899 5.061231 15 6 0 2.417090 8.010122 4.922031 16 6 0 1.059379 7.519459 4.584780 17 6 0 0.115836 8.375068 4.148267 18 6 0 0.349402 9.805977 4.257570 19 6 0 1.638405 10.186025 4.202726 20 6 0 2.662347 9.349262 4.360365 21 6 0 3.065482 7.582001 6.293763 22 6 0 2.282586 6.923113 7.359873 23 6 0 0.985140 5.532043 8.862350 24 6 0 1.313432 6.768393 9.347576 25 6 0 0.950699 7.317982 10.667573 26 6 0 0.329329 6.523605 11.640406 27 6 0 -0.014702 7.054624 12.873199 28 6 0 0.265953 8.398125 13.149928 29 6 0 0.891218 9.200905 12.189868 30 6 0 1.229539 8.659355 10.958758 31 6 0 -0.087962 8.953656 14.428283 32 1 0 4.216038 5.648223 0.406190 33 1 0 6.011108 8.812976 2.439964 34 1 0 0.827476 6.468503 4.705294 35 1 0 -0.477390 10.443489 4.565421 36 1 0 3.693281 8.374091 6.689694 37 1 0 0.411265 4.748223 9.334524 38 1 0 0.117306 5.478777 11.441303 39 1 0 -0.494804 6.436582 13.623358 40 1 0 1.106790 10.240135 12.411421 41 1 0 1.713479 9.271395 10.207077 42 1 0 5.320197 8.149263 4.822484 43 1 0 5.578075 6.392563 4.956256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127774 0.000000 3 F 5.946433 5.277994 0.000000 4 O 2.826994 4.930443 4.195707 0.000000 5 H 3.701804 5.062911 4.278847 0.977932 0.000000 6 N 7.611592 7.022937 3.892602 4.852679 4.163901 7 N 5.593729 5.957423 3.873980 2.772325 1.975337 8 N 5.646554 6.176315 2.861597 2.970614 2.555113 9 N 2.567143 5.634074 5.378431 4.193247 5.145053 10 N 9.353089 11.739589 12.348719 11.737674 12.702109 11 C 6.847895 6.485783 4.320853 4.050254 3.207991 12 C 6.915913 6.809372 2.893671 4.278802 3.812734 13 C 4.690458 6.138965 2.742329 2.421625 2.517368 14 C 3.350095 4.911619 2.962163 1.379442 1.911895 15 C 3.673694 3.695938 2.421526 2.480150 2.914402 16 C 3.531394 2.338355 3.596067 2.805103 3.122436 17 C 4.633726 1.341475 3.983954 4.130107 4.337417 18 C 5.564382 2.407506 3.567238 5.047039 5.296132 19 C 5.766097 3.570407 2.346286 4.839519 5.068747 20 C 5.092680 4.064397 1.349499 3.786784 4.024851 21 C 2.868184 4.863624 3.271187 2.399817 3.204935 22 C 1.743842 5.001650 4.693298 2.898242 3.850506 23 C 1.714255 5.959262 7.075312 4.494017 5.399676 24 C 2.543381 6.138775 6.690618 4.927725 5.886101 25 C 3.989076 7.167205 7.754821 6.383603 7.345586 26 C 4.701287 8.065767 9.090338 7.343438 8.292140 27 C 6.077432 9.150291 10.142768 8.678916 9.634460 28 C 6.764097 9.429958 10.036825 9.153041 10.117113 29 C 6.301647 8.686123 8.853538 8.413892 9.368666 30 C 4.985233 7.535793 7.631949 7.028698 7.982167 31 C 8.197730 10.693160 11.302256 10.584114 11.548465 32 H 7.360162 6.738822 5.279055 4.630366 3.695599 33 H 7.417531 7.311978 2.681646 4.964219 4.653023 34 H 2.934851 2.588891 4.472316 2.436834 2.758653 35 H 6.173383 2.683118 4.499247 6.012229 6.312857 36 H 3.746029 5.608856 3.088037 3.329357 4.065824 37 H 2.444979 6.542025 8.104416 5.261911 6.109637 38 H 4.422632 8.091718 9.417727 7.191964 8.108474 39 H 6.775681 9.925130 11.156926 9.470574 10.413582 40 H 7.129393 9.154688 9.004790 9.037164 9.974841 41 H 4.921700 7.098949 6.709284 6.585193 7.511233 42 H 5.273815 6.513181 2.260236 3.356489 3.552824 43 H 4.718873 6.960418 3.799044 2.588042 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185067 6.616555 6.142317 0.000000 10 N 15.685349 14.231593 13.667631 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815394 15.418371 12 C 1.321871 2.198724 1.341240 7.191554 14.597068 13 C 3.609427 2.431935 1.454778 4.897542 12.343187 14 C 4.488322 2.867606 2.438335 3.775517 11.377346 15 C 4.920691 3.702441 3.267599 3.605450 10.987166 16 C 5.561541 4.195160 4.197726 4.017251 11.127022 17 C 6.136996 5.131199 5.121679 4.814056 11.366321 18 C 6.382952 5.788913 5.479113 5.081114 11.230651 19 C 5.594158 5.257297 4.679312 5.042611 11.460154 20 C 4.696069 4.176211 3.468320 4.537815 11.505014 21 C 5.778291 4.326977 3.755864 2.409768 9.955302 22 C 7.086848 5.391576 5.042476 1.300380 8.874982 23 C 9.194613 7.252161 7.177536 2.308080 7.765983 24 C 9.303393 7.563166 7.249568 1.377761 6.863454 25 C 10.631004 8.975583 8.576609 2.459708 5.388456 26 C 11.808598 10.034609 9.740168 3.741300 4.831502 27 C 13.043610 11.336928 10.975920 4.879894 3.508956 28 C 13.216994 11.684067 11.179751 5.072738 2.596025 29 C 12.186417 10.799156 10.191800 4.226260 3.509488 30 C 10.858116 9.424806 8.850830 2.840424 4.833000 31 C 14.578857 13.092916 12.552499 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570240 16.176769 33 H 2.152619 3.226326 2.129031 7.332850 14.510754 34 H 5.896202 4.207654 4.476573 4.108938 11.209509 35 H 7.424157 6.873114 6.558866 5.486147 10.942502 36 H 6.020601 4.873110 4.030343 2.567514 9.719343 37 H 10.054167 8.029583 8.069866 3.351359 7.730144 38 H 11.848013 9.945581 9.786086 4.095850 5.635114 39 H 13.955087 12.176425 11.879941 5.845411 3.488081 40 H 12.507335 11.277441 10.570515 4.860660 3.489044 41 H 10.080351 8.798057 8.124229 2.466763 5.651412 42 H 3.931693 3.305277 2.069824 4.942962 12.127873 43 H 4.146700 2.794009 2.086120 5.117254 12.439620 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060381 3.622114 1.516442 0.000000 15 C 4.639577 4.123998 2.681373 1.558980 0.000000 16 C 5.038909 5.058925 3.891798 2.586688 1.482520 17 C 5.741036 5.744799 4.982672 3.820428 2.455131 18 C 6.290672 5.863777 5.295753 4.364615 2.818145 19 C 5.728198 4.914936 4.479237 3.863549 2.420393 20 C 4.797745 3.855391 3.152172 2.664904 1.472724 21 C 5.476492 4.791347 2.596612 1.470539 1.576499 22 C 6.613597 6.176330 3.880156 2.616507 2.672593 23 C 8.507802 8.406009 6.081576 4.784516 4.870058 24 C 8.800157 8.378475 6.033409 4.829404 4.727093 25 C 10.200036 9.648551 7.311297 6.184450 5.969976 26 C 11.284425 10.870033 8.489019 7.328778 7.190622 27 C 12.577288 12.062445 9.693908 8.580508 8.369448 28 C 12.886572 12.165954 9.871612 8.846078 8.513297 29 C 11.959491 11.097356 8.888222 7.934189 7.521150 30 C 10.593843 9.792713 7.559977 6.563193 6.186586 31 C 14.286214 13.505082 11.233805 10.244270 9.875949 32 H 1.080321 3.136817 4.463654 4.876404 5.404406 33 H 3.152182 1.080358 2.873084 4.069456 4.440968 34 H 5.143176 5.496494 4.171191 2.767089 2.224958 35 H 7.355643 6.912047 6.324330 5.354477 3.798218 36 H 5.945230 4.882837 2.758700 2.182528 2.210378 37 H 9.280289 9.329204 7.024292 5.723889 5.842381 38 H 11.211069 10.983565 8.586132 7.380697 7.361903 39 H 13.430248 13.002568 10.608945 9.474841 9.309578 40 H 12.390257 11.378765 9.275660 8.418258 7.923434 41 H 9.917759 8.981320 6.849026 5.938956 5.478831 42 H 4.144756 2.665351 1.087123 2.177080 2.908144 43 H 3.900253 3.168014 1.093400 2.117567 3.550985 16 17 18 19 20 16 C 0.000000 17 C 1.346434 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366590 1.344981 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732629 4.058232 3.631793 2.650237 22 C 3.090794 4.137317 4.655362 4.585754 3.876528 23 C 4.717302 5.573245 6.314640 6.618035 6.136126 24 C 4.828341 5.572115 6.005368 6.185086 5.775182 25 C 6.087099 6.657010 6.902160 7.105832 6.843735 26 C 7.162860 7.720470 8.079644 8.393216 8.150234 27 C 8.370641 8.825251 9.051607 9.365657 9.214136 28 C 8.646580 9.002943 9.003502 9.226735 9.159901 29 C 7.790565 8.120996 7.973771 8.082276 8.028700 30 C 6.477338 6.906804 6.855312 6.938433 6.787318 31 C 10.013385 10.298303 10.215731 10.443232 10.444313 32 H 5.561172 6.184697 6.860825 6.453644 5.634461 33 H 5.549147 6.153397 6.028653 4.910511 3.897402 34 H 1.082964 2.109905 3.401139 3.837987 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388276 4.375735 3.700085 2.727555 37 H 5.537136 6.335499 7.166601 7.576998 7.139971 38 H 7.215525 7.847094 8.389550 8.767492 8.461535 39 H 9.234934 9.690612 9.989169 10.361331 10.210501 40 H 8.286171 8.528785 8.200452 8.226069 8.248206 41 H 5.925146 6.329696 6.127244 6.074077 5.923719 42 H 4.313667 5.252707 5.269975 4.253010 2.952579 43 H 4.671884 5.866790 6.283199 5.520793 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098633 4.722053 3.021735 2.507080 1.401264 27 C 7.283862 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267449 2.792432 29 C 6.489401 5.518432 4.953963 3.764837 2.422049 30 C 5.127724 4.132240 3.772895 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302919 7.329209 9.053112 9.467222 10.897087 33 H 5.004376 6.455925 8.790444 8.600209 9.774267 34 H 2.961719 3.061177 4.264144 4.677272 6.023750 35 H 4.871059 5.274417 6.687667 6.291453 7.003177 36 H 1.085495 2.131792 4.486835 3.912324 4.945769 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293843 4.840724 2.721575 2.734505 2.162378 39 H 8.228643 6.868904 5.067112 4.654258 3.406319 40 H 6.951826 6.156562 5.897188 4.634958 3.406515 41 H 4.471688 3.734284 4.039990 2.676527 2.147024 42 H 2.751398 4.143533 6.477891 6.199793 7.344971 43 H 3.084933 4.113284 6.090411 6.132872 7.408653 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919749 13.240221 13.622335 12.748767 11.372896 33 H 11.053143 12.175984 12.160684 11.019274 9.770202 34 H 6.953199 8.232100 8.680472 7.967994 6.638320 35 H 8.128451 8.984301 8.856063 7.845336 6.853576 36 H 6.264983 7.329793 7.313124 6.227928 4.937236 37 H 2.911321 4.245369 5.282065 5.311283 4.313312 38 H 1.084556 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604394 9.719743 9.744416 8.660263 7.392396 43 H 8.499669 9.715733 9.968810 9.065239 7.751008 31 32 33 34 35 31 C 0.000000 32 H 15.035605 0.000000 33 H 13.451329 4.168234 0.000000 34 H 10.077228 5.535116 6.123587 0.000000 35 H 9.982351 7.894431 7.019739 4.186018 0.000000 36 H 8.632465 6.869211 4.860571 3.972650 5.117562 37 H 6.624295 9.746869 9.768082 4.956043 7.481317 38 H 4.586826 11.772937 11.264009 6.845270 8.501752 39 H 2.673777 14.053721 13.154559 9.015614 9.904637 40 H 2.673985 13.224169 11.203529 8.584149 8.006916 41 H 4.600515 10.744653 8.888633 6.237854 6.164576 42 H 11.052901 5.194037 2.567932 4.798253 6.240318 43 H 11.330599 4.807525 3.518188 4.757830 7.295985 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614244 2.249142 0.000000 39 H 8.328846 4.697405 2.460372 0.000000 40 H 6.550588 6.333415 4.958905 4.301268 0.000000 41 H 4.134822 4.787087 4.295933 4.958191 2.483075 42 H 2.486740 7.484864 8.832346 10.686575 8.928410 43 H 3.237855 6.969147 8.527065 10.583026 9.506612 41 42 43 41 H 0.000000 42 H 6.577342 0.000000 43 H 7.126983 1.780559 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): 0.3272176 0.0637437 0.0618390 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 2865.8981076992 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000060 0.000040 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 977. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2341 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 977. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3418 2676. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000024 -0.000000156 -0.000000986 2 9 -0.000000151 0.000001488 0.000000328 3 9 -0.000000084 0.000001382 0.000000838 4 8 -0.000000105 0.000001005 -0.000001004 5 1 -0.000000198 0.000001336 -0.000001048 6 7 -0.000000246 0.000002730 -0.000000250 7 7 -0.000000278 0.000002079 -0.000000906 8 7 -0.000000185 0.000001787 -0.000000393 9 7 0.000000099 -0.000000738 -0.000000138 10 7 0.000000482 -0.000003937 0.000000963 11 6 -0.000000389 0.000002458 -0.000000684 12 6 -0.000000221 0.000002109 0.000000055 13 6 -0.000000182 0.000001070 -0.000000310 14 6 -0.000000182 0.000000700 -0.000000348 15 6 0.000000043 0.000000918 0.000000208 16 6 -0.000000202 0.000001160 0.000000009 17 6 -0.000000094 0.000001309 0.000000488 18 6 -0.000000054 0.000001246 0.000001161 19 6 -0.000000173 0.000001327 0.000001189 20 6 -0.000000124 0.000001122 0.000000817 21 6 -0.000000046 0.000000284 -0.000000089 22 6 0.000000016 -0.000000159 -0.000000291 23 6 0.000000064 -0.000000897 -0.000000958 24 6 0.000000084 -0.000001148 -0.000000272 25 6 0.000000183 -0.000001698 -0.000000065 26 6 0.000000227 -0.000002169 -0.000000392 27 6 0.000000305 -0.000002602 -0.000000080 28 6 0.000000338 -0.000002917 0.000000448 29 6 0.000000266 -0.000002442 0.000000909 30 6 0.000000208 -0.000001872 0.000000542 31 6 0.000000429 -0.000003429 0.000000708 32 1 -0.000000365 0.000002983 -0.000001036 33 1 -0.000000216 0.000001989 0.000000373 34 1 -0.000000129 0.000001040 -0.000000459 35 1 -0.000000041 0.000001141 0.000001458 36 1 0.000000011 0.000000063 0.000000304 37 1 0.000000053 -0.000001097 -0.000001208 38 1 0.000000180 -0.000002081 -0.000000883 39 1 0.000000316 -0.000003061 -0.000000424 40 1 0.000000354 -0.000002551 0.000001280 41 1 0.000000231 -0.000001513 0.000000789 42 1 -0.000000095 0.000000911 0.000000102 43 1 -0.000000105 0.000000834 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003937 RMS 0.000001147 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 0.000000026 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 29 62 DE= 3.14D-11 DEPred=-1.97D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 ITU= 1 0 Eigenvalues --- 0.00036 0.00192 0.00255 0.00567 0.00874 Eigenvalues --- 0.01157 0.01447 0.01542 0.01672 0.01797 Eigenvalues --- 0.01813 0.01879 0.01916 0.02056 0.02079 Eigenvalues --- 0.02099 0.02145 0.02152 0.02180 0.02184 Eigenvalues --- 0.02194 0.02207 0.02219 0.02237 0.02366 Eigenvalues --- 0.02457 0.02512 0.02556 0.02579 0.02653 Eigenvalues --- 0.03018 0.03593 0.04497 0.05243 0.05718 Eigenvalues --- 0.05891 0.05984 0.06708 0.06819 0.07253 Eigenvalues --- 0.08100 0.08444 0.09149 0.10262 0.12510 Eigenvalues --- 0.13068 0.14427 0.15128 0.15818 0.15937 Eigenvalues --- 0.15986 0.15993 0.16002 0.16007 0.16088 Eigenvalues --- 0.16338 0.17037 0.18964 0.19959 0.21034 Eigenvalues --- 0.22002 0.22246 0.22703 0.22879 0.23851 Eigenvalues --- 0.24014 0.24305 0.24483 0.24746 0.24981 Eigenvalues --- 0.25171 0.25842 0.26162 0.27771 0.28746 Eigenvalues --- 0.29861 0.30347 0.30610 0.32411 0.32826 Eigenvalues --- 0.33159 0.33546 0.34331 0.34721 0.34979 Eigenvalues --- 0.35048 0.35262 0.35295 0.35388 0.35431 Eigenvalues --- 0.35460 0.35470 0.35572 0.35718 0.35953 Eigenvalues --- 0.36105 0.36501 0.39193 0.40562 0.42495 Eigenvalues --- 0.42511 0.44209 0.45725 0.45853 0.46273 Eigenvalues --- 0.46570 0.47611 0.47942 0.48994 0.50192 Eigenvalues --- 0.51051 0.51838 0.51945 0.52715 0.54145 Eigenvalues --- 0.54983 0.56362 0.56898 0.58573 0.61342 Eigenvalues --- 0.64552 0.68482 1.29805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-8.52231337D-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: 0.68261 0.31739 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 -0.00000 0.00000 0.00000 2.05436 R20 2.06623 0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 -0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 -0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 -0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 0.00000 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1.79467 0.00000 -0.00000 0.00000 -0.00000 1.79467 A4 1.79475 0.00000 -0.00000 0.00000 0.00000 1.79475 A5 1.91189 -0.00000 -0.00000 -0.00000 -0.00000 1.91189 A6 2.09725 0.00000 -0.00000 0.00000 0.00000 2.09725 A7 2.27403 -0.00000 0.00000 -0.00000 -0.00000 2.27402 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99894 -0.00000 0.00000 -0.00000 -0.00000 1.99894 A10 2.15931 -0.00000 0.00000 -0.00000 -0.00000 2.15931 A11 2.12493 0.00000 -0.00000 0.00000 0.00000 2.12493 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21673 0.00000 0.00000 0.00000 0.00000 2.21673 A14 2.14194 -0.00000 -0.00000 -0.00000 -0.00000 2.14194 A15 1.92480 0.00000 -0.00000 0.00000 0.00000 1.92480 A16 1.88779 -0.00000 0.00000 -0.00000 -0.00000 1.88779 A17 1.90383 -0.00000 0.00000 -0.00000 -0.00000 1.90383 A18 1.96234 -0.00000 0.00000 -0.00000 -0.00000 1.96234 A19 1.87363 -0.00000 -0.00000 0.00000 0.00000 1.87363 A20 1.91090 0.00000 0.00000 -0.00000 -0.00000 1.91090 A21 1.97927 0.00000 -0.00000 0.00000 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0.00000 2.11656 A59 2.08734 0.00000 -0.00000 0.00000 0.00000 2.08734 A60 2.07928 -0.00000 -0.00000 -0.00000 -0.00000 2.07928 A61 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A62 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A63 2.07598 0.00000 -0.00000 -0.00000 -0.00000 2.07598 A64 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A65 2.10262 -0.00000 0.00000 -0.00000 -0.00000 2.10262 A66 2.09331 0.00000 -0.00000 0.00000 0.00000 2.09331 A67 2.09970 0.00000 -0.00000 0.00000 -0.00000 2.09969 A68 2.09098 -0.00000 0.00000 0.00000 0.00000 2.09098 A69 2.09250 -0.00000 0.00000 -0.00000 0.00000 2.09250 A70 2.08765 0.00000 0.00000 -0.00000 0.00000 2.08765 A71 2.09284 0.00000 -0.00000 0.00000 0.00000 2.09284 A72 2.10270 -0.00000 -0.00000 -0.00000 -0.00000 2.10270 A73 2.10591 -0.00000 0.00000 0.00000 0.00000 2.10591 A74 2.07795 0.00000 -0.00000 0.00000 -0.00000 2.07795 A75 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A76 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A77 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D1 0.00907 0.00000 -0.00000 0.00000 0.00000 0.00907 D2 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D3 -0.01021 -0.00000 0.00000 -0.00000 -0.00000 -0.01021 D4 3.12743 0.00000 0.00000 0.00000 0.00000 3.12743 D5 -0.89478 -0.00000 0.00000 -0.00000 -0.00000 -0.89479 D6 1.65035 0.00000 0.00000 0.00000 0.00000 1.65035 D7 2.87009 0.00000 0.00000 0.00000 0.00000 2.87010 D8 -0.00694 -0.00000 -0.00000 0.00000 0.00000 -0.00694 D9 3.13439 -0.00000 -0.00000 0.00000 0.00000 3.13439 D10 0.00581 0.00000 -0.00000 -0.00000 -0.00000 0.00581 D11 -3.13010 -0.00000 0.00000 0.00000 0.00000 -3.13010 D12 -0.00114 0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D13 3.13395 0.00000 -0.00000 0.00001 0.00000 3.13396 D14 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00510 D15 -3.13624 -0.00000 0.00000 -0.00000 0.00000 -3.13624 D16 -0.00314 -0.00000 0.00000 0.00000 0.00000 -0.00314 D17 3.13306 0.00000 -0.00000 -0.00000 -0.00000 3.13306 D18 -3.13736 -0.00000 0.00000 -0.00001 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3.07233 D55 -2.47346 0.00000 -0.00000 0.00001 0.00001 -2.47345 D56 0.52560 -0.00000 -0.00000 0.00000 0.00000 0.52560 D57 1.24220 0.00000 -0.00000 0.00001 0.00001 1.24221 D58 -2.04193 0.00000 -0.00000 0.00001 0.00001 -2.04192 D59 -0.20288 -0.00000 -0.00000 0.00000 0.00000 -0.20288 D60 -2.55640 -0.00000 -0.00000 0.00000 0.00000 -2.55640 D61 2.32291 -0.00000 -0.00000 0.00000 0.00000 2.32291 D62 -0.03061 -0.00000 0.00000 -0.00000 -0.00000 -0.03062 D63 3.13487 0.00000 -0.00000 0.00000 0.00000 3.13487 D64 -0.20872 -0.00000 -0.00000 0.00000 0.00000 -0.20872 D65 -0.02157 -0.00000 -0.00000 0.00000 0.00000 -0.02157 D66 2.91802 -0.00000 -0.00000 0.00000 0.00000 2.91802 D67 -2.83055 0.00000 -0.00000 0.00000 0.00000 -2.83055 D68 0.51542 -0.00000 -0.00000 0.00000 0.00000 0.51542 D69 0.50887 0.00000 -0.00000 0.00000 0.00000 0.50887 D70 -2.42834 0.00000 -0.00000 0.00000 0.00000 -2.42834 D71 -0.27323 -0.00000 0.00000 -0.00000 -0.00000 -0.27323 D72 2.64857 0.00000 0.00000 -0.00000 -0.00000 2.64857 D73 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D91 0.00695 0.00000 -0.00000 0.00000 -0.00000 0.00695 D92 -3.12607 -0.00000 -0.00000 0.00000 -0.00000 -3.12607 D93 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 0.00000 0.00000 0.00000 -0.00548 D96 3.13749 -0.00000 0.00000 -0.00000 0.00000 3.13749 D97 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 -0.00000 0.00000 -0.00000 0.00000 3.12956 D100 -0.00786 -0.00000 0.00000 -0.00000 0.00000 -0.00785 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 -0.00000 0.00000 0.00000 -3.14059 D103 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.401195D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618161 5.312577 7.284442 2 9 0 -1.114003 7.942102 3.832645 3 9 0 3.890580 9.618386 3.870320 4 8 0 3.106237 5.627730 4.901543 5 1 0 3.255452 5.388008 3.965263 6 7 0 5.272893 7.439842 0.955612 7 7 0 4.363248 6.039337 2.465094 8 7 0 4.956399 7.080656 3.087582 9 7 0 2.048755 7.544107 8.478211 10 7 0 -0.372955 9.400910 15.457647 11 6 0 4.576197 6.301038 1.187995 12 6 0 5.490142 7.904721 2.173821 13 6 0 4.935432 7.172750 4.539290 14 6 0 3.532506 6.929903 5.061229 15 6 0 2.417084 8.010122 4.922028 16 6 0 1.059374 7.519455 4.584779 17 6 0 0.115827 8.375060 4.148270 18 6 0 0.349389 9.805971 4.257573 19 6 0 1.638391 10.186021 4.202723 20 6 0 2.662336 9.349262 4.360358 21 6 0 3.065477 7.582006 6.293760 22 6 0 2.282583 6.923117 7.359872 23 6 0 0.985143 5.532044 8.862350 24 6 0 1.313431 6.768395 9.347575 25 6 0 0.950698 7.317983 10.667572 26 6 0 0.329308 6.523612 11.640398 27 6 0 -0.014721 7.054630 12.873191 28 6 0 0.265957 8.398124 13.149930 29 6 0 0.891242 9.200899 12.189878 30 6 0 1.229561 8.659349 10.958766 31 6 0 -0.087955 8.953654 14.428287 32 1 0 4.216056 5.648216 0.406192 33 1 0 6.011119 8.812975 2.439964 34 1 0 0.827475 6.468498 4.705293 35 1 0 -0.477402 10.443481 4.565428 36 1 0 3.693274 8.374097 6.689691 37 1 0 0.411272 4.748221 9.334526 38 1 0 0.117265 5.478789 11.441287 39 1 0 -0.494838 6.436593 13.623343 40 1 0 1.106832 10.240123 12.411438 41 1 0 1.713516 9.271385 10.207092 42 1 0 5.320188 8.149276 4.822482 43 1 0 5.578076 6.392578 4.956261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127770 0.000000 3 F 5.946436 5.277992 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701804 5.062916 4.278844 0.977932 0.000000 6 N 7.611596 7.022964 3.892604 4.852681 4.163903 7 N 5.593729 5.957432 3.873974 2.772324 1.975336 8 N 5.646554 6.176325 2.861595 2.970614 2.555113 9 N 2.567143 5.634068 5.378439 4.193247 5.145053 10 N 9.353090 11.739588 12.348731 11.737674 12.702110 11 C 6.847897 6.485803 4.320850 4.050255 3.207992 12 C 6.915916 6.809393 2.893676 4.278803 3.812736 13 C 4.690457 6.138967 2.742329 2.421625 2.517369 14 C 3.350095 4.911620 2.962165 1.379442 1.911895 15 C 3.673694 3.695939 2.421526 2.480150 2.914403 16 C 3.531392 2.338355 3.596066 2.805104 3.122439 17 C 4.633722 1.341475 3.983952 4.130109 4.337421 18 C 5.564379 2.407507 3.567238 5.047040 5.296135 19 C 5.766095 3.570406 2.346286 4.839518 5.068747 20 C 5.092681 4.064397 1.349499 3.786784 4.024850 21 C 2.868184 4.863621 3.271193 2.399817 3.204936 22 C 1.743842 5.001645 4.693304 2.898243 3.850506 23 C 1.714255 5.959255 7.075317 4.494017 5.399676 24 C 2.543381 6.138769 6.690626 4.927725 5.886102 25 C 3.989077 7.167199 7.754830 6.383604 7.345586 26 C 4.701287 8.065746 9.090346 7.343440 8.292141 27 C 6.077432 9.150274 10.142776 8.678917 9.634461 28 C 6.764097 9.429955 10.036836 9.153041 10.117113 29 C 6.301648 8.686134 8.853551 8.413891 9.368666 30 C 4.985234 7.535804 7.631962 7.028697 7.982167 31 C 8.197731 10.693158 11.302268 10.584114 11.548465 32 H 7.360165 6.738844 5.279050 4.630367 3.695600 33 H 7.417535 7.312000 2.681659 4.964221 4.653025 34 H 2.934850 2.588892 4.472313 2.436834 2.758655 35 H 6.173378 2.683119 4.499247 6.012229 6.312860 36 H 3.746028 5.608855 3.088048 3.329357 4.065824 37 H 2.444979 6.542020 8.104420 5.261911 6.109637 38 H 4.422632 8.091684 9.417733 7.191967 8.108476 39 H 6.775681 9.925104 11.156933 9.470576 10.413583 40 H 7.129394 9.154709 9.004804 9.037163 9.974841 41 H 4.921701 7.098974 6.709299 6.585192 7.511232 42 H 5.273814 6.513180 2.260238 3.356489 3.552824 43 H 4.718872 6.960421 3.799045 2.588045 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616554 6.142317 0.000000 10 N 15.685356 14.231593 13.667630 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191559 14.597072 13 C 3.609427 2.431936 1.454778 4.897541 12.343183 14 C 4.488326 2.867605 2.438336 3.775517 11.377346 15 C 4.920702 3.702442 3.267601 3.605451 10.987169 16 C 5.561558 4.195164 4.197731 4.017249 11.127025 17 C 6.137021 5.131206 5.121687 4.814051 11.366322 18 C 6.382977 5.788919 5.479121 5.081108 11.230651 19 C 5.594178 5.257299 4.679317 5.042609 11.460158 20 C 4.696082 4.176210 3.468322 4.537817 11.505020 21 C 5.778297 4.326976 3.755865 2.409768 9.955302 22 C 7.086853 5.391575 5.042477 1.300380 8.874982 23 C 9.194617 7.252160 7.177536 2.308080 7.765984 24 C 9.303398 7.563165 7.249569 1.377761 6.863454 25 C 10.631010 8.975583 8.576609 2.459708 5.388456 26 C 11.808605 10.034610 9.740171 3.741301 4.831501 27 C 13.043617 11.336928 10.975922 4.879895 3.508956 28 C 13.217000 11.684066 11.179751 5.072738 2.596025 29 C 12.186423 10.799154 10.191797 4.226260 3.509489 30 C 10.858122 9.424804 8.850827 2.840423 4.833000 31 C 14.578863 13.092915 12.552498 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176774 33 H 2.152620 3.226325 2.129031 7.332856 14.510759 34 H 5.896215 4.207656 4.476577 4.108937 11.209513 35 H 7.424184 6.873120 6.558873 5.486138 10.942499 36 H 6.020605 4.873109 4.030344 2.567514 9.719342 37 H 10.054171 8.029582 8.069866 3.351358 7.730145 38 H 11.848020 9.945583 9.786091 4.095852 5.635113 39 H 13.955093 12.176426 11.879944 5.845412 3.488080 40 H 12.507341 11.277438 10.570511 4.860658 3.489045 41 H 10.080357 8.798054 8.124224 2.466760 5.651412 42 H 3.931693 3.305277 2.069824 4.942960 12.127868 43 H 4.146696 2.794012 2.086120 5.117250 12.439611 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060383 3.622118 1.516442 0.000000 15 C 4.639584 4.124007 2.681372 1.558979 0.000000 16 C 5.038921 5.058939 3.891799 2.586688 1.482521 17 C 5.741054 5.744819 4.982674 3.820428 2.455131 18 C 6.290689 5.863798 5.295754 4.364615 2.818145 19 C 5.728209 4.914953 4.479236 3.863548 2.420392 20 C 4.797752 3.855403 3.152171 2.664904 1.472724 21 C 5.476495 4.791351 2.596611 1.470540 1.576498 22 C 6.613600 6.176334 3.880155 2.616507 2.672593 23 C 8.507805 8.406012 6.081574 4.784515 4.870058 24 C 8.800160 8.378479 6.033407 4.829404 4.727093 25 C 10.200039 9.648555 7.311295 6.184450 5.969977 26 C 11.284429 10.870039 8.489021 7.328780 7.190620 27 C 12.577291 12.062450 9.693909 8.580509 8.369447 28 C 12.886576 12.165958 9.871608 8.846078 8.513300 29 C 11.959495 11.097358 8.888214 7.934188 7.521156 30 C 10.593847 9.792716 7.559969 6.563192 6.186592 31 C 14.286217 13.505086 11.233801 10.244270 9.875952 32 H 1.080321 3.136817 4.463654 4.876406 5.404412 33 H 3.152183 1.080358 2.873084 4.069461 4.440979 34 H 5.143185 5.496504 4.171192 2.767088 2.224958 35 H 7.355661 6.912068 6.324329 5.354475 3.798217 36 H 5.945233 4.882841 2.758698 2.182529 2.210378 37 H 9.280291 9.329207 7.024290 5.723889 5.842382 38 H 11.211073 10.983573 8.586139 7.380700 7.361899 39 H 13.430252 13.002575 10.608948 9.474843 9.309575 40 H 12.390261 11.378766 9.275649 8.418255 7.923442 41 H 9.917763 8.981321 6.849014 5.938954 5.478841 42 H 4.144756 2.665351 1.087123 2.177080 2.908140 43 H 3.900253 3.168009 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732626 4.058228 3.631791 2.650238 22 C 3.090792 4.137313 4.655357 4.585751 3.876529 23 C 4.717300 5.573240 6.314634 6.618033 6.136128 24 C 4.828339 5.572110 6.005362 6.185085 5.775185 25 C 6.087098 6.657005 6.902155 7.105831 6.843738 26 C 7.162852 7.720454 8.079628 8.393208 8.150233 27 C 8.370634 8.825238 9.051593 9.365651 9.214136 28 C 8.646582 9.002941 9.003500 9.226737 9.159906 29 C 7.790574 8.121006 7.973781 8.082286 8.028709 30 C 6.477347 6.906814 6.855322 6.938443 6.787328 31 C 10.013387 10.298302 10.215730 10.443235 10.444319 32 H 5.561184 6.184716 6.860844 6.453656 5.634467 33 H 5.549162 6.153418 6.028676 4.910532 3.897417 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700085 2.727558 37 H 5.537135 6.335495 7.166597 7.576997 7.139973 38 H 7.215509 7.847068 8.389525 8.767477 8.461531 39 H 9.234923 9.690592 9.989148 10.361321 10.210499 40 H 8.286185 8.528804 8.200471 8.226086 8.248219 41 H 5.925163 6.329718 6.127267 6.074097 5.923734 42 H 4.313665 5.252705 5.269972 4.253006 2.952575 43 H 4.671886 5.866792 6.283198 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613505 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098635 4.722054 3.021734 2.507080 1.401264 27 C 7.283863 5.974245 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207206 4.267449 2.792432 29 C 6.489400 5.518431 4.953964 3.764838 2.422049 30 C 5.127723 4.132240 3.772896 2.485695 1.400650 31 C 8.831538 7.726902 6.621073 5.705512 4.230507 32 H 6.302923 7.329212 9.053115 9.467226 10.897091 33 H 5.004382 6.455930 8.790449 8.600214 9.774272 34 H 2.961719 3.061177 4.264144 4.677272 6.023751 35 H 4.871054 5.274409 6.687659 6.291444 7.003168 36 H 1.085495 2.131791 4.486835 3.912324 4.945769 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293846 4.840726 2.721574 2.734506 2.162378 39 H 8.228645 6.868905 5.067111 4.654258 3.406319 40 H 6.951824 6.156561 5.897190 4.634958 3.406515 41 H 4.471685 3.734283 4.039992 2.676527 2.147024 42 H 2.751395 4.143532 6.477889 6.199791 7.344969 43 H 3.084930 4.113282 6.090409 6.132869 7.408648 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919753 13.240225 13.622340 12.748772 11.372902 33 H 11.053151 12.175991 12.160689 11.019276 9.770205 34 H 6.953192 8.232096 8.680475 7.968004 6.638330 35 H 8.128428 8.984281 8.856057 7.845344 6.853584 36 H 6.264986 7.329795 7.313123 6.227924 4.937231 37 H 2.911319 4.245368 5.282066 5.311285 4.313314 38 H 1.084557 2.133318 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604397 9.719744 9.744412 8.660254 7.392387 43 H 8.499671 9.715733 9.968803 9.065224 7.750994 31 32 33 34 35 31 C 0.000000 32 H 15.035610 0.000000 33 H 13.451334 4.168234 0.000000 34 H 10.077232 5.535126 6.123598 0.000000 35 H 9.982346 7.894451 7.019762 4.186019 0.000000 36 H 8.632464 6.869213 4.860576 3.972650 5.117556 37 H 6.624296 9.746872 9.768085 4.956044 7.481311 38 H 4.586826 11.772939 11.264019 6.845256 8.501719 39 H 2.673777 14.053723 13.154568 9.015605 9.904609 40 H 2.673985 13.224175 11.203530 8.584163 8.006936 41 H 4.600514 10.744659 8.888634 6.237871 6.164600 42 H 11.052896 5.194037 2.567932 4.798251 6.240312 43 H 11.330590 4.807526 3.518181 4.757831 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614250 2.249136 0.000000 39 H 8.328850 4.697403 2.460372 0.000000 40 H 6.550582 6.333418 4.958905 4.301268 0.000000 41 H 4.134813 4.787090 4.295933 4.958190 2.483075 42 H 2.486738 7.484862 8.832354 10.686579 8.928397 43 H 3.237850 6.969144 8.527076 10.583030 9.506591 41 42 43 41 H 0.000000 42 H 6.577328 0.000000 43 H 7.126961 1.780559 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): 0.3272172 0.0637437 0.0618389 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 2865.8977371771 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 477. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2842 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 477. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2417 1994. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000037 -0.000000128 -0.000001054 2 9 -0.000000143 0.000001508 0.000000333 3 9 -0.000000148 0.000001383 0.000000876 4 8 -0.000000173 0.000000812 -0.000000950 5 1 -0.000000201 0.000001353 -0.000001089 6 7 -0.000000356 0.000002705 -0.000000221 7 7 -0.000000225 0.000001972 -0.000000721 8 7 -0.000000234 0.000001654 -0.000000413 9 7 0.000000118 -0.000000705 0.000000088 10 7 0.000000475 -0.000003893 0.000000965 11 6 -0.000000257 0.000002737 -0.000000761 12 6 -0.000000258 0.000002135 -0.000000060 13 6 -0.000000061 0.000001012 -0.000000373 14 6 -0.000000052 0.000000947 -0.000000373 15 6 -0.000000241 0.000000943 0.000000099 16 6 -0.000000017 0.000001043 0.000000057 17 6 -0.000000173 0.000001372 0.000000457 18 6 -0.000000176 0.000001248 0.000001086 19 6 0.000000067 0.000001242 0.000001289 20 6 -0.000000090 0.000001180 0.000000757 21 6 -0.000000005 0.000000255 0.000000031 22 6 0.000000009 -0.000000290 -0.000000377 23 6 0.000000059 -0.000000898 -0.000000830 24 6 0.000000082 -0.000001103 -0.000000387 25 6 0.000000198 -0.000001735 -0.000000062 26 6 0.000000219 -0.000002169 -0.000000394 27 6 0.000000301 -0.000002968 -0.000000207 28 6 0.000000356 -0.000002823 0.000000424 29 6 0.000000362 -0.000002344 0.000000622 30 6 0.000000244 -0.000001828 0.000000542 31 6 0.000000353 -0.000003403 0.000000961 32 1 -0.000000391 0.000002974 -0.000000981 33 1 -0.000000199 0.000001986 0.000000359 34 1 -0.000000144 0.000001069 -0.000000442 35 1 -0.000000075 0.000001147 0.000001456 36 1 -0.000000014 0.000000079 0.000000263 37 1 0.000000072 -0.000001074 -0.000001251 38 1 0.000000220 -0.000002038 -0.000000856 39 1 0.000000342 -0.000003066 -0.000000352 40 1 0.000000296 -0.000002497 0.000001292 41 1 0.000000146 -0.000001524 0.000000813 42 1 -0.000000094 0.000000886 0.000000092 43 1 -0.000000155 0.000000840 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003893 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000049 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 29 63 DE= -7.19D-11 DEPred=-4.40D-12 R= 1.63D+01 Trust test= 1.63D+01 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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= 0 1 0 Eigenvalues --- 0.00039 0.00181 0.00257 0.00562 0.00902 Eigenvalues --- 0.01137 0.01457 0.01540 0.01674 0.01796 Eigenvalues --- 0.01812 0.01878 0.01915 0.02063 0.02079 Eigenvalues --- 0.02100 0.02145 0.02151 0.02181 0.02191 Eigenvalues --- 0.02201 0.02207 0.02219 0.02237 0.02362 Eigenvalues --- 0.02460 0.02512 0.02554 0.02578 0.02662 Eigenvalues --- 0.03013 0.03588 0.04480 0.05227 0.05692 Eigenvalues --- 0.05915 0.05980 0.06693 0.06846 0.07262 Eigenvalues --- 0.08106 0.08398 0.09143 0.10231 0.12489 Eigenvalues --- 0.13038 0.14315 0.15275 0.15817 0.15937 Eigenvalues --- 0.15988 0.15993 0.16001 0.16007 0.16084 Eigenvalues --- 0.16373 0.17044 0.18971 0.19803 0.21074 Eigenvalues --- 0.22005 0.22273 0.22701 0.22875 0.23856 Eigenvalues --- 0.24012 0.24308 0.24477 0.24738 0.24981 Eigenvalues --- 0.25172 0.25846 0.26137 0.27783 0.28769 Eigenvalues --- 0.29846 0.30124 0.30623 0.32538 0.32783 Eigenvalues --- 0.33298 0.33660 0.34325 0.34726 0.34979 Eigenvalues --- 0.35059 0.35257 0.35295 0.35387 0.35429 Eigenvalues --- 0.35464 0.35470 0.35569 0.35723 0.35953 Eigenvalues --- 0.36107 0.36696 0.39339 0.40594 0.42495 Eigenvalues --- 0.42557 0.44130 0.45654 0.45838 0.46329 Eigenvalues --- 0.46553 0.47684 0.47971 0.48972 0.50143 Eigenvalues --- 0.50955 0.51816 0.51908 0.52656 0.54130 Eigenvalues --- 0.54853 0.56329 0.56846 0.58562 0.61462 Eigenvalues --- 0.64540 0.68458 1.29811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-5.48833307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.15153 0.84847 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 -0.00000 0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 -0.00000 2.74913 R13 2.45736 0.00000 0.00000 -0.00000 0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 -0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 0.00000 -0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 0.00000 2.94604 R22 2.77892 0.00000 -0.00000 0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 -0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 -0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 0.00000 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3.07233 D55 -2.47345 -0.00000 -0.00001 0.00000 -0.00000 -2.47346 D56 0.52560 0.00000 -0.00000 0.00000 -0.00000 0.52560 D57 1.24221 -0.00000 -0.00001 0.00000 -0.00000 1.24221 D58 -2.04192 0.00000 -0.00000 0.00000 -0.00000 -2.04192 D59 -0.20288 0.00000 -0.00000 0.00000 -0.00000 -0.20288 D60 -2.55640 0.00000 -0.00000 0.00000 -0.00000 -2.55640 D61 2.32291 0.00000 -0.00000 0.00000 -0.00000 2.32291 D62 -0.03062 0.00000 0.00000 -0.00000 0.00000 -0.03062 D63 3.13487 -0.00000 -0.00000 0.00000 -0.00000 3.13487 D64 -0.20872 -0.00000 -0.00000 0.00000 -0.00000 -0.20872 D65 -0.02157 -0.00000 -0.00000 0.00000 -0.00000 -0.02157 D66 2.91802 -0.00000 -0.00000 0.00000 -0.00000 2.91802 D67 -2.83055 -0.00000 -0.00000 0.00000 -0.00000 -2.83055 D68 0.51542 0.00000 -0.00000 0.00000 -0.00000 0.51542 D69 0.50887 -0.00000 -0.00000 0.00000 -0.00000 0.50887 D70 -2.42834 -0.00000 -0.00000 0.00000 -0.00000 -2.42834 D71 -0.27323 0.00000 0.00000 -0.00000 0.00000 -0.27323 D72 2.64857 0.00000 0.00000 -0.00000 0.00000 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D109 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.532499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618154 5.312578 7.284440 2 9 0 -1.114000 7.942111 3.832640 3 9 0 3.890587 9.618385 3.870326 4 8 0 3.106233 5.627729 4.901542 5 1 0 3.255447 5.388007 3.965262 6 7 0 5.272891 7.439842 0.955614 7 7 0 4.363246 6.039335 2.465093 8 7 0 4.956399 7.080652 3.087583 9 7 0 2.048755 7.544105 8.478211 10 7 0 -0.372954 9.400909 15.457647 11 6 0 4.576194 6.301038 1.187995 12 6 0 5.490143 7.904718 2.173823 13 6 0 4.935432 7.172745 4.539291 14 6 0 3.532505 6.929901 5.061229 15 6 0 2.417086 8.010123 4.922028 16 6 0 1.059375 7.519459 4.584778 17 6 0 0.115830 8.375067 4.148267 18 6 0 0.349396 9.805977 4.257571 19 6 0 1.638398 10.186024 4.202724 20 6 0 2.662341 9.349263 4.360360 21 6 0 3.065477 7.582004 6.293761 22 6 0 2.282581 6.923116 7.359871 23 6 0 0.985136 5.532045 8.862348 24 6 0 1.313429 6.768395 9.347575 25 6 0 0.950698 7.317983 10.667572 26 6 0 0.329327 6.523606 11.640405 27 6 0 -0.014702 7.054624 12.873199 28 6 0 0.265957 8.398123 13.149931 29 6 0 0.891223 9.200903 12.189871 30 6 0 1.229542 8.659354 10.958759 31 6 0 -0.087954 8.953653 14.428287 32 1 0 4.216051 5.648219 0.406191 33 1 0 6.011121 8.812971 2.439967 34 1 0 0.827473 6.468503 4.705291 35 1 0 -0.477395 10.443488 4.565425 36 1 0 3.693275 8.374094 6.689692 37 1 0 0.411262 4.748224 9.334523 38 1 0 0.117300 5.478778 11.441300 39 1 0 -0.494805 6.436582 13.623357 40 1 0 1.106799 10.240132 12.411425 41 1 0 1.713483 9.271395 10.207079 42 1 0 5.320190 8.149269 4.822484 43 1 0 5.578073 6.392570 4.956261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127770 0.000000 3 F 5.946435 5.277993 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701805 5.062915 4.278845 0.977932 0.000000 6 N 7.611596 7.022958 3.892604 4.852681 4.163903 7 N 5.593729 5.957429 3.873975 2.772325 1.975336 8 N 5.646554 6.176323 2.861595 2.970614 2.555113 9 N 2.567143 5.634072 5.378437 4.193247 5.145053 10 N 9.353090 11.739593 12.348728 11.737674 12.702110 11 C 6.847897 6.485798 4.320850 4.050255 3.207992 12 C 6.915916 6.809389 2.893675 4.278803 3.812736 13 C 4.690458 6.138967 2.742329 2.421625 2.517369 14 C 3.350095 4.911620 2.962165 1.379442 1.911895 15 C 3.673694 3.695939 2.421526 2.480150 2.914402 16 C 3.531392 2.338355 3.596066 2.805104 3.122438 17 C 4.633723 1.341475 3.983953 4.130108 4.337420 18 C 5.564379 2.407507 3.567238 5.047039 5.296134 19 C 5.766095 3.570407 2.346286 4.839518 5.068747 20 C 5.092680 4.064397 1.349499 3.786784 4.024850 21 C 2.868184 4.863622 3.271191 2.399817 3.204936 22 C 1.743842 5.001647 4.693302 2.898243 3.850506 23 C 1.714255 5.959258 7.075316 4.494017 5.399677 24 C 2.543381 6.138773 6.690624 4.927725 5.886102 25 C 3.989076 7.167204 7.754828 6.383604 7.345586 26 C 4.701287 8.065764 9.090345 7.343438 8.292140 27 C 6.077432 9.150290 10.142775 8.678916 9.634461 28 C 6.764097 9.429959 10.036834 9.153041 10.117113 29 C 6.301647 8.686126 8.853547 8.413892 9.368667 30 C 4.985233 7.535795 7.631958 7.028698 7.982168 31 C 8.197730 10.693163 11.302265 10.584114 11.548465 32 H 7.360165 6.738839 5.279051 4.630367 3.695600 33 H 7.417535 7.311996 2.681657 4.964221 4.653025 34 H 2.934850 2.588892 4.472314 2.436834 2.758654 35 H 6.173378 2.683119 4.499247 6.012229 6.312859 36 H 3.746028 5.608855 3.088045 3.329357 4.065824 37 H 2.444979 6.542022 8.104419 5.261912 6.109637 38 H 4.422632 8.091713 9.417733 7.191964 8.108474 39 H 6.775681 9.925128 11.156933 9.470574 10.413582 40 H 7.129393 9.154693 9.004800 9.037165 9.974842 41 H 4.921700 7.098953 6.709294 6.585194 7.511233 42 H 5.273814 6.513180 2.260237 3.356489 3.552824 43 H 4.718873 6.960420 3.799045 2.588044 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185072 6.616554 6.142317 0.000000 10 N 15.685354 14.231593 13.667629 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815396 15.418374 12 C 1.321871 2.198724 1.341240 7.191558 14.597071 13 C 3.609427 2.431936 1.454778 4.897540 12.343183 14 C 4.488325 2.867605 2.438336 3.775517 11.377346 15 C 4.920700 3.702441 3.267601 3.605451 10.987169 16 C 5.561555 4.195163 4.197730 4.017251 11.127026 17 C 6.137016 5.131204 5.121685 4.814054 11.366325 18 C 6.382972 5.788917 5.479119 5.081111 11.230654 19 C 5.594174 5.257298 4.679316 5.042611 11.460159 20 C 4.696079 4.176210 3.468321 4.537817 11.505020 21 C 5.778296 4.326976 3.755864 2.409768 9.955302 22 C 7.086852 5.391576 5.042476 1.300380 8.874982 23 C 9.194617 7.252161 7.177536 2.308080 7.765983 24 C 9.303397 7.563165 7.249568 1.377761 6.863454 25 C 10.631009 8.975583 8.576608 2.459708 5.388456 26 C 11.808603 10.034609 9.740168 3.741300 4.831502 27 C 13.043615 11.336927 10.975920 4.879894 3.508956 28 C 13.216999 11.684066 11.179750 5.072738 2.596025 29 C 12.186422 10.799155 10.191799 4.226260 3.509488 30 C 10.858122 9.424806 8.850829 2.840424 4.833000 31 C 14.578862 13.092916 12.552498 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570243 16.176773 33 H 2.152620 3.226325 2.129031 7.332855 14.510758 34 H 5.896213 4.207655 4.476576 4.108939 11.209514 35 H 7.424178 6.873118 6.558871 5.486142 10.942504 36 H 6.020604 4.873109 4.030343 2.567514 9.719342 37 H 10.054171 8.029583 8.069867 3.351359 7.730144 38 H 11.848017 9.945581 9.786086 4.095850 5.635113 39 H 13.955091 12.176424 11.879940 5.845411 3.488081 40 H 12.507341 11.277440 10.570514 4.860660 3.489044 41 H 10.080356 8.798056 8.124228 2.466763 5.651412 42 H 3.931693 3.305277 2.069824 4.942960 12.127868 43 H 4.146697 2.794011 2.086120 5.117250 12.439612 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622117 1.516442 0.000000 15 C 4.639582 4.124005 2.681372 1.558979 0.000000 16 C 5.038918 5.058936 3.891799 2.586688 1.482521 17 C 5.741050 5.744815 4.982674 3.820428 2.455131 18 C 6.290685 5.863793 5.295754 4.364615 2.818145 19 C 5.728206 4.914950 4.479236 3.863549 2.420392 20 C 4.797750 3.855401 3.152172 2.664904 1.472724 21 C 5.476494 4.791350 2.596611 1.470540 1.576498 22 C 6.613600 6.176333 3.880155 2.616507 2.672593 23 C 8.507805 8.406011 6.081575 4.784516 4.870059 24 C 8.800160 8.378478 6.033407 4.829404 4.727094 25 C 10.200039 9.648554 7.311294 6.184450 5.969978 26 C 11.284428 10.870036 8.489017 7.328778 7.190624 27 C 12.577290 12.062447 9.693905 8.580508 8.369450 28 C 12.886575 12.165957 9.871608 8.846078 8.513300 29 C 11.959495 11.097359 8.888218 7.934189 7.521154 30 C 10.593846 9.792717 7.559973 6.563193 6.186589 31 C 14.286217 13.505085 11.233801 10.244270 9.875953 32 H 1.080321 3.136817 4.463654 4.876405 5.404410 33 H 3.152183 1.080358 2.873084 4.069460 4.440977 34 H 5.143183 5.496502 4.171192 2.767088 2.224958 35 H 7.355657 6.912063 6.324329 5.354476 3.798217 36 H 5.945232 4.882840 2.758698 2.182529 2.210378 37 H 9.280291 9.329207 7.024290 5.723889 5.842382 38 H 11.211071 10.983568 8.586131 7.380697 7.361904 39 H 13.430251 13.002571 10.608942 9.474841 9.309579 40 H 12.390261 11.378768 9.275655 8.418257 7.923438 41 H 9.917763 8.981323 6.849022 5.938956 5.478835 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900253 3.168010 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732627 4.058229 3.631792 2.650238 22 C 3.090793 4.137314 4.655358 4.585752 3.876529 23 C 4.717302 5.573242 6.314636 6.618034 6.136128 24 C 4.828341 5.572113 6.005365 6.185086 5.775185 25 C 6.087101 6.657009 6.902159 7.105833 6.843738 26 C 7.162861 7.720468 8.079642 8.393217 8.150237 27 C 8.370642 8.825251 9.051606 9.365658 9.214140 28 C 8.646583 9.002945 9.003504 9.226738 9.159906 29 C 7.790570 8.120999 7.973774 8.082280 8.028706 30 C 6.477342 6.906806 6.855314 6.938437 6.787324 31 C 10.013389 10.298306 10.215733 10.443236 10.444319 32 H 5.561181 6.184711 6.860839 6.453653 5.634465 33 H 5.549159 6.153414 6.028671 4.910528 3.897415 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375733 3.700084 2.727557 37 H 5.537136 6.335496 7.166598 7.576997 7.139973 38 H 7.215524 7.847090 8.389546 8.767491 8.461537 39 H 9.234934 9.690610 9.989167 10.361332 10.210504 40 H 8.286177 8.528791 8.200457 8.226075 8.248213 41 H 5.925151 6.329700 6.127248 6.074082 5.923725 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098634 4.722053 3.021735 2.507080 1.401264 27 C 7.283862 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267449 2.792432 29 C 6.489401 5.518432 4.953963 3.764838 2.422049 30 C 5.127724 4.132240 3.772895 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302922 7.329211 9.053115 9.467226 10.897091 33 H 5.004381 6.455929 8.790448 8.600212 9.774270 34 H 2.961719 3.061178 4.264145 4.677274 6.023753 35 H 4.871055 5.274412 6.687662 6.291448 7.003173 36 H 1.085495 2.131791 4.486835 3.912324 4.945769 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293843 4.840725 2.721575 2.734505 2.162378 39 H 8.228644 6.868904 5.067112 4.654258 3.406319 40 H 6.951826 6.156562 5.897188 4.634958 3.406515 41 H 4.471687 3.734284 4.039991 2.676527 2.147024 42 H 2.751396 4.143532 6.477889 6.199790 7.344968 43 H 3.084931 4.113282 6.090409 6.132868 7.408648 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919753 13.240225 13.622339 12.748771 11.372901 33 H 11.053146 12.175987 12.160688 11.019277 9.770206 34 H 6.953201 8.232103 8.680476 7.967999 6.638325 35 H 8.128446 8.984298 8.856062 7.845337 6.853575 36 H 6.264983 7.329792 7.313122 6.227927 4.937235 37 H 2.911321 4.245369 5.282065 5.311283 4.313312 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604391 9.719740 9.744412 8.660258 7.392392 43 H 8.499664 9.715727 9.968803 9.065230 7.751001 31 32 33 34 35 31 C 0.000000 32 H 15.035609 0.000000 33 H 13.451332 4.168234 0.000000 34 H 10.077233 5.535123 6.123596 0.000000 35 H 9.982351 7.894446 7.019757 4.186019 0.000000 36 H 8.632464 6.869212 4.860575 3.972650 5.117557 37 H 6.624295 9.746872 9.768085 4.956044 7.481312 38 H 4.586826 11.772940 11.264012 6.845270 8.501745 39 H 2.673777 14.053724 13.154562 9.015616 9.904632 40 H 2.673985 13.224174 11.203533 8.584155 8.006919 41 H 4.600515 10.744657 8.888637 6.237859 6.164577 42 H 11.052896 5.194037 2.567932 4.798252 6.240314 43 H 11.330591 4.807526 3.518182 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614244 2.249141 0.000000 39 H 8.328845 4.697404 2.460372 0.000000 40 H 6.550586 6.333415 4.958905 4.301268 0.000000 41 H 4.134820 4.787087 4.295933 4.958190 2.483075 42 H 2.486738 7.484863 8.832345 10.686572 8.928404 43 H 3.237851 6.969145 8.527062 10.583021 9.506602 41 42 43 41 H 0.000000 42 H 6.577337 0.000000 43 H 7.126975 1.780559 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): 0.3272172 0.0637437 0.0618389 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 2865.8977614488 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000015 0.000011 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2009 783. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3329 325. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 Conv=0.21D-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 -0.000000024 -0.000000137 -0.000001034 2 9 -0.000000132 0.000001500 0.000000342 3 9 -0.000000065 0.000001387 0.000000825 4 8 -0.000000157 0.000000890 -0.000000947 5 1 -0.000000198 0.000001348 -0.000001082 6 7 -0.000000293 0.000002672 -0.000000205 7 7 -0.000000300 0.000001985 -0.000000804 8 7 -0.000000203 0.000001704 -0.000000400 9 7 0.000000110 -0.000000690 0.000000001 10 7 0.000000486 -0.000003918 0.000000967 11 6 -0.000000288 0.000002662 -0.000000749 12 6 -0.000000246 0.000002169 -0.000000055 13 6 -0.000000137 0.000001035 -0.000000314 14 6 -0.000000087 0.000000883 -0.000000355 15 6 -0.000000156 0.000000876 0.000000176 16 6 -0.000000093 0.000001072 0.000000015 17 6 -0.000000138 0.000001419 0.000000452 18 6 -0.000000129 0.000001232 0.000001121 19 6 -0.000000138 0.000001291 0.000001242 20 6 -0.000000086 0.000001153 0.000000828 21 6 -0.000000000 0.000000242 -0.000000035 22 6 -0.000000001 -0.000000239 -0.000000339 23 6 0.000000048 -0.000000932 -0.000000874 24 6 0.000000106 -0.000001115 -0.000000387 25 6 0.000000188 -0.000001730 -0.000000052 26 6 0.000000176 -0.000002180 -0.000000357 27 6 0.000000299 -0.000002757 -0.000000164 28 6 0.000000343 -0.000002823 0.000000479 29 6 0.000000310 -0.000002441 0.000000802 30 6 0.000000263 -0.000001794 0.000000565 31 6 0.000000405 -0.000003452 0.000000754 32 1 -0.000000374 0.000002975 -0.000000988 33 1 -0.000000197 0.000001982 0.000000363 34 1 -0.000000136 0.000001057 -0.000000446 35 1 -0.000000036 0.000001128 0.000001454 36 1 -0.000000006 0.000000069 0.000000267 37 1 0.000000069 -0.000001083 -0.000001237 38 1 0.000000188 -0.000002052 -0.000000882 39 1 0.000000320 -0.000003063 -0.000000395 40 1 0.000000338 -0.000002531 0.000001282 41 1 0.000000194 -0.000001529 0.000000802 42 1 -0.000000087 0.000000898 0.000000089 43 1 -0.000000135 0.000000836 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003918 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000015 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 29 64 DE= 2.32D-11 DEPred=-1.53D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00036 0.00190 0.00260 0.00592 0.00870 Eigenvalues --- 0.01179 0.01447 0.01541 0.01671 0.01796 Eigenvalues --- 0.01812 0.01878 0.01916 0.02057 0.02079 Eigenvalues --- 0.02099 0.02145 0.02152 0.02179 0.02186 Eigenvalues --- 0.02195 0.02207 0.02220 0.02236 0.02368 Eigenvalues --- 0.02457 0.02513 0.02557 0.02579 0.02656 Eigenvalues --- 0.03019 0.03589 0.04497 0.05243 0.05712 Eigenvalues --- 0.05884 0.05991 0.06713 0.06811 0.07285 Eigenvalues --- 0.08087 0.08427 0.09147 0.10287 0.12510 Eigenvalues --- 0.13119 0.14299 0.15192 0.15816 0.15930 Eigenvalues --- 0.15990 0.15993 0.16002 0.16007 0.16087 Eigenvalues --- 0.16332 0.17035 0.18974 0.19895 0.21019 Eigenvalues --- 0.22004 0.22257 0.22714 0.22879 0.23860 Eigenvalues --- 0.24013 0.24324 0.24494 0.24744 0.24981 Eigenvalues --- 0.25159 0.25843 0.26149 0.27765 0.28780 Eigenvalues --- 0.29853 0.30249 0.30718 0.32503 0.32849 Eigenvalues --- 0.33087 0.33485 0.34323 0.34741 0.34978 Eigenvalues --- 0.35050 0.35261 0.35295 0.35384 0.35430 Eigenvalues --- 0.35455 0.35470 0.35574 0.35721 0.35953 Eigenvalues --- 0.36107 0.36501 0.39395 0.40568 0.42498 Eigenvalues --- 0.42523 0.44281 0.45697 0.45845 0.46348 Eigenvalues --- 0.46558 0.47698 0.47973 0.49045 0.50134 Eigenvalues --- 0.51018 0.51797 0.51999 0.52656 0.54146 Eigenvalues --- 0.54974 0.56244 0.56883 0.58594 0.61294 Eigenvalues --- 0.64540 0.68372 1.29799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.96711065D-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: 0.94384 0.05616 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 -0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 0.00000 -0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 -0.00000 0.00000 0.00000 2.51659 R32 2.79248 -0.00000 0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 0.00000 -0.00000 0.00000 0.00000 2.58539 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 0.00000 0.00000 0.00000 0.00000 2.78759 R37 2.64801 0.00000 0.00000 0.00000 0.00000 2.64801 R38 2.64685 0.00000 -0.00000 0.00000 0.00000 2.64685 R39 2.61856 -0.00000 -0.00000 -0.00000 -0.00000 2.61856 R40 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 0.00000 -0.00000 0.00000 0.00000 2.64585 R42 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R43 2.64368 0.00000 -0.00000 0.00000 0.00000 2.64368 R44 2.71757 -0.00000 -0.00000 0.00000 0.00000 2.71757 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 -0.00000 0.00000 0.00000 2.04890 R47 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 0.00000 -0.00000 0.00000 0.00000 1.55344 A2 1.87034 -0.00000 0.00000 -0.00000 -0.00000 1.87034 A3 1.79467 0.00000 0.00000 0.00000 0.00000 1.79467 A4 1.79475 -0.00000 0.00000 -0.00000 -0.00000 1.79475 A5 1.91189 0.00000 -0.00000 0.00000 0.00000 1.91189 A6 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A7 2.27402 -0.00000 -0.00000 -0.00000 -0.00000 2.27402 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99894 0.00000 -0.00000 0.00000 0.00000 1.99894 A10 2.15931 0.00000 -0.00000 0.00000 0.00000 2.15931 A11 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A12 1.92450 -0.00000 -0.00000 -0.00000 -0.00000 1.92450 A13 2.21673 -0.00000 0.00000 -0.00000 -0.00000 2.21673 A14 2.14194 0.00000 -0.00000 0.00000 0.00000 2.14194 A15 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A16 1.88779 -0.00000 -0.00000 -0.00000 -0.00000 1.88779 A17 1.90383 -0.00000 -0.00000 0.00000 -0.00000 1.90383 A18 1.96234 0.00000 -0.00000 0.00000 0.00000 1.96234 A19 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A20 1.91090 0.00000 -0.00000 -0.00000 -0.00000 1.91090 A21 1.97927 -0.00000 0.00000 0.00000 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2.11656 A59 2.08734 -0.00000 0.00000 -0.00000 -0.00000 2.08734 A60 2.07928 0.00000 -0.00000 0.00000 0.00000 2.07928 A61 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A62 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A63 2.07598 0.00000 -0.00000 0.00000 0.00000 2.07598 A64 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A65 2.10262 0.00000 -0.00000 0.00000 0.00000 2.10262 A66 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A67 2.09970 0.00000 -0.00000 0.00000 0.00000 2.09970 A68 2.09098 -0.00000 0.00000 -0.00000 -0.00000 2.09098 A69 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A70 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A71 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A72 2.10270 -0.00000 -0.00000 -0.00000 -0.00000 2.10270 A73 2.10591 -0.00000 0.00000 -0.00000 -0.00000 2.10591 A74 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A75 2.09932 0.00000 -0.00000 0.00000 0.00000 2.09932 A76 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 A77 3.14159 0.00000 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D55 -2.47346 0.00000 0.00000 0.00000 0.00000 -2.47345 D56 0.52560 -0.00000 0.00000 0.00000 0.00000 0.52560 D57 1.24221 -0.00000 0.00000 0.00000 0.00000 1.24221 D58 -2.04192 -0.00000 0.00000 0.00000 0.00000 -2.04192 D59 -0.20288 -0.00000 0.00000 0.00000 0.00000 -0.20288 D60 -2.55640 -0.00000 0.00000 0.00000 0.00000 -2.55640 D61 2.32291 -0.00000 0.00000 -0.00000 -0.00000 2.32291 D62 -0.03062 -0.00000 -0.00000 -0.00000 -0.00000 -0.03062 D63 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D64 -0.20872 -0.00000 0.00000 0.00000 0.00000 -0.20872 D65 -0.02157 -0.00000 0.00000 -0.00000 -0.00000 -0.02157 D66 2.91802 -0.00000 0.00000 -0.00000 -0.00000 2.91802 D67 -2.83055 -0.00000 0.00000 -0.00000 0.00000 -2.83055 D68 0.51542 -0.00000 0.00000 0.00000 0.00000 0.51542 D69 0.50887 0.00000 0.00000 0.00000 0.00000 0.50887 D70 -2.42834 0.00000 0.00000 0.00000 0.00000 -2.42834 D71 -0.27323 0.00000 -0.00000 0.00000 0.00000 -0.27323 D72 2.64857 0.00000 -0.00000 0.00000 0.00000 2.64857 D73 2.73958 -0.00000 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0.00695 -0.00000 -0.00000 -0.00000 -0.00000 0.00695 D92 -3.12607 -0.00000 -0.00000 -0.00000 -0.00000 -3.12607 D93 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 0.00000 0.00000 0.00000 -0.00548 D96 3.13749 0.00000 0.00000 0.00000 0.00000 3.13749 D97 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 -0.00000 0.00000 0.00000 -3.14099 D99 3.12956 -0.00000 0.00000 0.00000 0.00000 3.12956 D100 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 -0.00000 0.00000 0.00000 -3.14059 D103 3.13611 -0.00000 0.00000 -0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D105 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.438906D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618152 5.312579 7.284439 2 9 0 -1.114001 7.942110 3.832640 3 9 0 3.890585 9.618385 3.870324 4 8 0 3.106233 5.627729 4.901542 5 1 0 3.255447 5.388007 3.965262 6 7 0 5.272895 7.439840 0.955615 7 7 0 4.363247 6.039336 2.465094 8 7 0 4.956399 7.080653 3.087583 9 7 0 2.048754 7.544106 8.478211 10 7 0 -0.372951 9.400909 15.457649 11 6 0 4.576197 6.301038 1.187995 12 6 0 5.490145 7.904718 2.173824 13 6 0 4.935431 7.172746 4.539292 14 6 0 3.532504 6.929902 5.061229 15 6 0 2.417085 8.010123 4.922027 16 6 0 1.059374 7.519459 4.584777 17 6 0 0.115829 8.375066 4.148267 18 6 0 0.349394 9.805976 4.257571 19 6 0 1.638396 10.186024 4.202724 20 6 0 2.662340 9.349263 4.360359 21 6 0 3.065475 7.582004 6.293760 22 6 0 2.282580 6.923116 7.359871 23 6 0 0.985136 5.532046 8.862348 24 6 0 1.313428 6.768395 9.347575 25 6 0 0.950697 7.317983 10.667572 26 6 0 0.329325 6.523607 11.640405 27 6 0 -0.014703 7.054624 12.873199 28 6 0 0.265959 8.398123 13.149931 29 6 0 0.891225 9.200903 12.189872 30 6 0 1.229543 8.659354 10.958760 31 6 0 -0.087952 8.953652 14.428288 32 1 0 4.216055 5.648218 0.406192 33 1 0 6.011123 8.812970 2.439968 34 1 0 0.827472 6.468502 4.705290 35 1 0 -0.477397 10.443487 4.565426 36 1 0 3.693273 8.374095 6.689692 37 1 0 0.411262 4.748224 9.334522 38 1 0 0.117297 5.478779 11.441299 39 1 0 -0.494805 6.436582 13.623357 40 1 0 1.106802 10.240131 12.411426 41 1 0 1.713485 9.271394 10.207080 42 1 0 5.320189 8.149270 4.822485 43 1 0 5.578073 6.392572 4.956263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127769 0.000000 3 F 5.946436 5.277992 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701805 5.062915 4.278844 0.977932 0.000000 6 N 7.611597 7.022962 3.892604 4.852681 4.163904 7 N 5.593729 5.957431 3.873974 2.772325 1.975336 8 N 5.646554 6.176324 2.861596 2.970614 2.555114 9 N 2.567143 5.634072 5.378438 4.193247 5.145053 10 N 9.353090 11.739594 12.348730 11.737674 12.702110 11 C 6.847898 6.485801 4.320850 4.050255 3.207992 12 C 6.915916 6.809392 2.893676 4.278804 3.812736 13 C 4.690458 6.138967 2.742330 2.421625 2.517369 14 C 3.350095 4.911620 2.962165 1.379442 1.911895 15 C 3.673694 3.695939 2.421526 2.480150 2.914402 16 C 3.531392 2.338355 3.596066 2.805104 3.122438 17 C 4.633722 1.341475 3.983952 4.130109 4.337420 18 C 5.564378 2.407507 3.567238 5.047040 5.296135 19 C 5.766094 3.570406 2.346286 4.839518 5.068747 20 C 5.092680 4.064397 1.349499 3.786784 4.024850 21 C 2.868184 4.863622 3.271192 2.399817 3.204936 22 C 1.743842 5.001647 4.693303 2.898243 3.850506 23 C 1.714255 5.959258 7.075317 4.494017 5.399677 24 C 2.543381 6.138772 6.690625 4.927725 5.886102 25 C 3.989076 7.167204 7.754829 6.383603 7.345586 26 C 4.701287 8.065764 9.090345 7.343438 8.292140 27 C 6.077432 9.150290 10.142776 8.678916 9.634461 28 C 6.764097 9.429960 10.036835 9.153041 10.117113 29 C 6.301647 8.686128 8.853549 8.413892 9.368667 30 C 4.985233 7.535796 7.631959 7.028698 7.982168 31 C 8.197730 10.693164 11.302267 10.584114 11.548465 32 H 7.360166 6.738842 5.279050 4.630367 3.695600 33 H 7.417536 7.311999 2.681659 4.964222 4.653025 34 H 2.934850 2.588892 4.472314 2.436835 2.758654 35 H 6.173377 2.683119 4.499247 6.012229 6.312860 36 H 3.746028 5.608854 3.088046 3.329357 4.065824 37 H 2.444979 6.542022 8.104420 5.261912 6.109637 38 H 4.422632 8.091712 9.417733 7.191964 8.108474 39 H 6.775681 9.925128 11.156933 9.470574 10.413582 40 H 7.129393 9.154695 9.004801 9.037164 9.974842 41 H 4.921700 7.098955 6.709295 6.585193 7.511233 42 H 5.273814 6.513180 2.260238 3.356490 3.552824 43 H 4.718873 6.960421 3.799046 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185072 6.616554 6.142317 0.000000 10 N 15.685355 14.231592 13.667629 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418374 12 C 1.321871 2.198724 1.341240 7.191558 14.597071 13 C 3.609427 2.431936 1.454778 4.897540 12.343182 14 C 4.488326 2.867605 2.438336 3.775517 11.377346 15 C 4.920701 3.702441 3.267601 3.605452 10.987170 16 C 5.561557 4.195163 4.197731 4.017252 11.127028 17 C 6.137019 5.131205 5.121687 4.814053 11.366326 18 C 6.382976 5.788918 5.479120 5.081111 11.230654 19 C 5.594177 5.257299 4.679317 5.042610 11.460160 20 C 4.696081 4.176210 3.468322 4.537817 11.505020 21 C 5.778297 4.326976 3.755864 2.409768 9.955302 22 C 7.086853 5.391575 5.042477 1.300380 8.874982 23 C 9.194617 7.252161 7.177536 2.308080 7.765983 24 C 9.303398 7.563165 7.249568 1.377761 6.863454 25 C 10.631009 8.975583 8.576608 2.459708 5.388456 26 C 11.808603 10.034609 9.740168 3.741300 4.831502 27 C 13.043615 11.336927 10.975920 4.879894 3.508956 28 C 13.216999 11.684066 11.179750 5.072738 2.596025 29 C 12.186423 10.799155 10.191799 4.226260 3.509488 30 C 10.858122 9.424805 8.850829 2.840424 4.833000 31 C 14.578863 13.092915 12.552498 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176774 33 H 2.152620 3.226325 2.129031 7.332855 14.510758 34 H 5.896214 4.207655 4.476577 4.108940 11.209516 35 H 7.424182 6.873120 6.558873 5.486141 10.942504 36 H 6.020605 4.873109 4.030343 2.567513 9.719341 37 H 10.054172 8.029583 8.069867 3.351359 7.730144 38 H 11.848018 9.945581 9.786086 4.095851 5.635113 39 H 13.955092 12.176424 11.879940 5.845411 3.488081 40 H 12.507341 11.277440 10.570514 4.860659 3.489045 41 H 10.080357 8.798056 8.124228 2.466763 5.651412 42 H 3.931693 3.305277 2.069824 4.942959 12.127867 43 H 4.146696 2.794012 2.086120 5.117249 12.439609 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622117 1.516442 0.000000 15 C 4.639583 4.124007 2.681372 1.558979 0.000000 16 C 5.038920 5.058938 3.891799 2.586688 1.482521 17 C 5.741052 5.744817 4.982674 3.820428 2.455131 18 C 6.290688 5.863797 5.295754 4.364615 2.818145 19 C 5.728209 4.914953 4.479237 3.863549 2.420392 20 C 4.797751 3.855403 3.152172 2.664904 1.472724 21 C 5.476494 4.791351 2.596611 1.470540 1.576498 22 C 6.613600 6.176334 3.880155 2.616507 2.672594 23 C 8.507805 8.406012 6.081574 4.784516 4.870059 24 C 8.800160 8.378478 6.033406 4.829404 4.727094 25 C 10.200039 9.648555 7.311294 6.184449 5.969978 26 C 11.284428 10.870036 8.489016 7.328778 7.190624 27 C 12.577291 12.062448 9.693905 8.580507 8.369451 28 C 12.886575 12.165957 9.871607 8.846078 8.513301 29 C 11.959495 11.097359 8.888217 7.934188 7.521155 30 C 10.593846 9.792717 7.559972 6.563193 6.186590 31 C 14.286217 13.505085 11.233800 10.244270 9.875953 32 H 1.080321 3.136817 4.463654 4.876405 5.404411 33 H 3.152183 1.080358 2.873084 4.069461 4.440979 34 H 5.143184 5.496504 4.171192 2.767089 2.224958 35 H 7.355660 6.912067 6.324329 5.354476 3.798217 36 H 5.945232 4.882840 2.758698 2.182529 2.210378 37 H 9.280292 9.329208 7.024290 5.723889 5.842382 38 H 11.211072 10.983568 8.586131 7.380697 7.361904 39 H 13.430251 13.002571 10.608942 9.474841 9.309580 40 H 12.390261 11.378768 9.275654 8.418257 7.923439 41 H 9.917763 8.981323 6.849021 5.938956 5.478836 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900253 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058228 3.631791 2.650238 22 C 3.090793 4.137314 4.655357 4.585751 3.876529 23 C 4.717302 5.573241 6.314635 6.618033 6.136128 24 C 4.828342 5.572113 6.005364 6.185085 5.775185 25 C 6.087101 6.657009 6.902159 7.105832 6.843738 26 C 7.162861 7.720468 8.079641 8.393216 8.150237 27 C 8.370643 8.825251 9.051605 9.365658 9.214140 28 C 8.646585 9.002946 9.003504 9.226738 9.159907 29 C 7.790571 8.121001 7.973775 8.082281 8.028706 30 C 6.477343 6.906808 6.855314 6.938437 6.787324 31 C 10.013390 10.298307 10.215734 10.443236 10.444320 32 H 5.561182 6.184713 6.860842 6.453655 5.634466 33 H 5.549162 6.153417 6.028675 4.910532 3.897417 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700084 2.727557 37 H 5.537136 6.335496 7.166597 7.576997 7.139973 38 H 7.215524 7.847089 8.389544 8.767489 8.461537 39 H 9.234935 9.690610 9.989166 10.361332 10.210505 40 H 8.286178 8.528792 8.200458 8.226076 8.248214 41 H 5.925152 6.329701 6.127249 6.074082 5.923726 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098634 4.722053 3.021735 2.507080 1.401264 27 C 7.283862 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267449 2.792432 29 C 6.489401 5.518432 4.953963 3.764838 2.422049 30 C 5.127724 4.132240 3.772895 2.485695 1.400650 31 C 8.831538 7.726902 6.621073 5.705512 4.230507 32 H 6.302922 7.329212 9.053116 9.467226 10.897091 33 H 5.004382 6.455930 8.790448 8.600213 9.774271 34 H 2.961720 3.061178 4.264146 4.677275 6.023754 35 H 4.871054 5.274410 6.687660 6.291447 7.003172 36 H 1.085495 2.131791 4.486835 3.912324 4.945768 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293844 4.840725 2.721575 2.734505 2.162378 39 H 8.228644 6.868904 5.067112 4.654258 3.406319 40 H 6.951826 6.156562 5.897189 4.634958 3.406515 41 H 4.471687 3.734284 4.039991 2.676527 2.147024 42 H 2.751396 4.143532 6.477889 6.199790 7.344967 43 H 3.084930 4.113281 6.090408 6.132867 7.408646 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919753 13.240225 13.622339 12.748772 11.372901 33 H 11.053147 12.175988 12.160688 11.019277 9.770206 34 H 6.953201 8.232104 8.680478 7.968001 6.638326 35 H 8.128444 8.984296 8.856062 7.845337 6.853575 36 H 6.264983 7.329792 7.313122 6.227926 4.937234 37 H 2.911321 4.245369 5.282065 5.311283 4.313312 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604391 9.719739 9.744411 8.660257 7.392391 43 H 8.499663 9.715726 9.968801 9.065228 7.750999 31 32 33 34 35 31 C 0.000000 32 H 15.035610 0.000000 33 H 13.451332 4.168234 0.000000 34 H 10.077235 5.535124 6.123598 0.000000 35 H 9.982351 7.894449 7.019761 4.186019 0.000000 36 H 8.632463 6.869213 4.860576 3.972650 5.117556 37 H 6.624295 9.746873 9.768085 4.956045 7.481311 38 H 4.586826 11.772940 11.264013 6.845270 8.501742 39 H 2.673777 14.053725 13.154563 9.015617 9.904631 40 H 2.673985 13.224174 11.203533 8.584157 8.006920 41 H 4.600515 10.744658 8.888638 6.237861 6.164578 42 H 11.052895 5.194037 2.567932 4.798252 6.240314 43 H 11.330588 4.807526 3.518182 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614244 2.249141 0.000000 39 H 8.328845 4.697405 2.460372 0.000000 40 H 6.550586 6.333416 4.958905 4.301268 0.000000 41 H 4.134819 4.787087 4.295933 4.958190 2.483075 42 H 2.486738 7.484863 8.832345 10.686572 8.928403 43 H 3.237851 6.969144 8.527062 10.583020 9.506600 41 42 43 41 H 0.000000 42 H 6.577336 0.000000 43 H 7.126973 1.780559 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): 0.3272171 0.0637437 0.0618389 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 2865.8976852263 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1794. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2854 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2771 1241. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 1 cycles NFock= 1 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 -0.000000016 -0.000000155 -0.000001038 2 9 -0.000000179 0.000001504 0.000000322 3 9 -0.000000192 0.000001351 0.000000942 4 8 -0.000000173 0.000000883 -0.000000976 5 1 -0.000000203 0.000001353 -0.000001077 6 7 -0.000000472 0.000002776 -0.000000268 7 7 -0.000000105 0.000001997 -0.000000777 8 7 -0.000000174 0.000001657 -0.000000367 9 7 0.000000036 -0.000000720 0.000000019 10 7 0.000000359 -0.000003874 0.000000964 11 6 -0.000000366 0.000002655 -0.000000738 12 6 -0.000000249 0.000002089 0.000000004 13 6 -0.000000054 0.000001014 -0.000000396 14 6 -0.000000057 0.000000849 -0.000000399 15 6 -0.000000161 0.000000993 0.000000170 16 6 -0.000000085 0.000001097 0.000000080 17 6 -0.000000126 0.000001239 0.000000480 18 6 -0.000000090 0.000001301 0.000001069 19 6 0.000000091 0.000001208 0.000001226 20 6 -0.000000083 0.000001217 0.000000714 21 6 -0.000000055 0.000000272 -0.000000014 22 6 0.000000042 -0.000000265 -0.000000332 23 6 0.000000061 -0.000000826 -0.000000877 24 6 0.000000113 -0.000001139 -0.000000299 25 6 0.000000211 -0.000001719 -0.000000076 26 6 0.000000304 -0.000002158 -0.000000390 27 6 0.000000311 -0.000002727 -0.000000123 28 6 0.000000318 -0.000002844 0.000000497 29 6 0.000000262 -0.000002419 0.000000789 30 6 0.000000191 -0.000001880 0.000000534 31 6 0.000000507 -0.000003495 0.000000707 32 1 -0.000000395 0.000002980 -0.000001011 33 1 -0.000000210 0.000002010 0.000000368 34 1 -0.000000149 0.000001058 -0.000000443 35 1 -0.000000106 0.000001178 0.000001466 36 1 0.000000015 0.000000074 0.000000285 37 1 0.000000059 -0.000001087 -0.000001234 38 1 0.000000217 -0.000002071 -0.000000863 39 1 0.000000337 -0.000003063 -0.000000395 40 1 0.000000308 -0.000002525 0.000001275 41 1 0.000000187 -0.000001518 0.000000805 42 1 -0.000000097 0.000000898 0.000000106 43 1 -0.000000133 0.000000833 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003874 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000606 RMS 0.000000088 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 29 65 Trust test= 0.00D+00 RLast= 5.79D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00037 0.00184 0.00257 0.00616 0.00907 Eigenvalues --- 0.01142 0.01459 0.01544 0.01670 0.01797 Eigenvalues --- 0.01811 0.01879 0.01918 0.02057 0.02081 Eigenvalues --- 0.02097 0.02145 0.02152 0.02182 0.02184 Eigenvalues --- 0.02192 0.02207 0.02219 0.02237 0.02370 Eigenvalues --- 0.02450 0.02513 0.02555 0.02580 0.02675 Eigenvalues --- 0.03021 0.03599 0.04478 0.05230 0.05697 Eigenvalues --- 0.05941 0.06025 0.06691 0.06860 0.07288 Eigenvalues --- 0.08097 0.08392 0.09141 0.10234 0.12493 Eigenvalues --- 0.13069 0.14234 0.15248 0.15814 0.15934 Eigenvalues --- 0.15991 0.15994 0.16002 0.16007 0.16086 Eigenvalues --- 0.16354 0.17037 0.18991 0.19774 0.21096 Eigenvalues --- 0.22005 0.22266 0.22705 0.22872 0.23850 Eigenvalues --- 0.24010 0.24314 0.24487 0.24751 0.24982 Eigenvalues --- 0.25177 0.25847 0.26121 0.27746 0.28791 Eigenvalues --- 0.29836 0.30056 0.30649 0.32507 0.32783 Eigenvalues --- 0.33341 0.33667 0.34316 0.34724 0.34976 Eigenvalues --- 0.35067 0.35257 0.35296 0.35389 0.35429 Eigenvalues --- 0.35468 0.35483 0.35570 0.35727 0.35954 Eigenvalues --- 0.36108 0.36770 0.39589 0.40579 0.42497 Eigenvalues --- 0.42537 0.44019 0.45665 0.45848 0.46419 Eigenvalues --- 0.46550 0.47778 0.47980 0.49011 0.50075 Eigenvalues --- 0.50946 0.51824 0.51932 0.52640 0.54112 Eigenvalues --- 0.54825 0.56209 0.56850 0.58583 0.61425 Eigenvalues --- 0.64540 0.68575 1.29843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.62296666D-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: 0.07014 0.92986 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 0.00000 -0.00000 2.55194 R10 2.49617 0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 -0.00000 2.74913 R13 2.45736 0.00000 -0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 -0.00000 0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 -0.00000 0.00000 2.18821 R16 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 -0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 -0.00000 0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 0.00000 0.00000 2.51659 R32 2.79248 0.00000 0.00000 -0.00000 0.00000 2.79248 R33 2.05129 0.00000 0.00000 -0.00000 0.00000 2.05129 R34 2.58539 -0.00000 -0.00000 0.00000 0.00000 2.58539 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 -0.00000 -0.00000 0.00000 0.00000 2.78759 R37 2.64801 -0.00000 -0.00000 0.00000 0.00000 2.64801 R38 2.64685 -0.00000 -0.00000 0.00000 0.00000 2.64685 R39 2.61856 -0.00000 0.00000 -0.00000 -0.00000 2.61856 R40 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 -0.00000 -0.00000 0.00000 -0.00000 2.64585 R42 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R43 2.64368 -0.00000 -0.00000 0.00000 -0.00000 2.64368 R44 2.71757 -0.00000 -0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R47 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 0.00000 -0.00000 0.00000 0.00000 1.55344 A2 1.87034 -0.00000 0.00000 -0.00000 -0.00000 1.87034 A3 1.79467 -0.00000 -0.00000 0.00000 0.00000 1.79467 A4 1.79475 0.00000 0.00000 -0.00000 -0.00000 1.79475 A5 1.91189 -0.00000 -0.00000 0.00000 -0.00000 1.91189 A6 2.09725 -0.00000 -0.00000 -0.00000 -0.00000 2.09725 A7 2.27402 0.00000 0.00000 -0.00000 0.00000 2.27402 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99894 -0.00000 -0.00000 0.00000 0.00000 1.99894 A10 2.15931 0.00000 -0.00000 0.00000 0.00000 2.15931 A11 2.12493 0.00000 0.00000 -0.00000 -0.00000 2.12493 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21673 -0.00000 0.00000 -0.00000 -0.00000 2.21673 A14 2.14194 -0.00000 -0.00000 0.00000 0.00000 2.14194 A15 1.92480 -0.00000 -0.00000 -0.00000 -0.00000 1.92480 A16 1.88779 0.00000 0.00000 -0.00000 0.00000 1.88779 A17 1.90383 0.00000 0.00000 0.00000 0.00000 1.90383 A18 1.96234 0.00000 -0.00000 0.00000 0.00000 1.96234 A19 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A20 1.91090 -0.00000 0.00000 0.00000 0.00000 1.91090 A21 1.97927 0.00000 -0.00000 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3.14153 A77 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D1 0.00907 -0.00000 -0.00000 -0.00000 -0.00000 0.00907 D2 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D3 -0.01021 0.00000 -0.00000 0.00000 0.00000 -0.01021 D4 3.12743 -0.00000 -0.00000 -0.00000 -0.00000 3.12743 D5 -0.89479 0.00000 0.00000 -0.00000 -0.00000 -0.89479 D6 1.65035 -0.00000 0.00000 -0.00000 -0.00000 1.65035 D7 2.87009 -0.00000 -0.00000 -0.00000 -0.00000 2.87009 D8 -0.00694 0.00000 0.00000 -0.00000 -0.00000 -0.00694 D9 3.13439 0.00000 0.00000 -0.00000 0.00000 3.13439 D10 0.00581 -0.00000 -0.00000 0.00000 0.00000 0.00581 D11 -3.13010 0.00000 0.00000 -0.00000 0.00000 -3.13010 D12 -0.00114 -0.00000 -0.00000 0.00000 0.00000 -0.00114 D13 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13396 D14 0.00510 0.00000 0.00000 -0.00000 -0.00000 0.00510 D15 -3.13624 0.00000 0.00000 -0.00000 -0.00000 -3.13624 D16 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D17 3.13306 -0.00000 -0.00000 0.00000 -0.00000 3.13306 D18 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0.01647 D91 0.00695 0.00000 0.00000 -0.00000 0.00000 0.00695 D92 -3.12607 -0.00000 0.00000 -0.00000 0.00000 -3.12607 D93 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D94 -0.00504 -0.00000 -0.00000 0.00000 -0.00000 -0.00504 D95 -0.00548 -0.00000 -0.00000 -0.00000 -0.00000 -0.00548 D96 3.13749 0.00000 -0.00000 0.00000 0.00000 3.13749 D97 -0.00358 0.00000 -0.00000 0.00000 -0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D99 3.12956 0.00000 -0.00000 0.00000 0.00000 3.12956 D100 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 -0.00000 0.00000 0.00000 3.13611 D104 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 0.00000 -0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 -0.00000 0.00000 -0.00089 D109 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.295313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618156 5.312577 7.284441 2 9 0 -1.113999 7.942111 3.832641 3 9 0 3.890588 9.618385 3.870328 4 8 0 3.106233 5.627728 4.901542 5 1 0 3.255446 5.388007 3.965262 6 7 0 5.272889 7.439843 0.955613 7 7 0 4.363244 6.039337 2.465092 8 7 0 4.956398 7.080652 3.087582 9 7 0 2.048756 7.544105 8.478212 10 7 0 -0.372958 9.400911 15.457645 11 6 0 4.576191 6.301041 1.187994 12 6 0 5.490142 7.904719 2.173822 13 6 0 4.935433 7.172744 4.539291 14 6 0 3.532506 6.929900 5.061229 15 6 0 2.417087 8.010122 4.922029 16 6 0 1.059376 7.519459 4.584779 17 6 0 0.115831 8.375067 4.148268 18 6 0 0.349396 9.805977 4.257572 19 6 0 1.638399 10.186024 4.202725 20 6 0 2.662342 9.349262 4.360361 21 6 0 3.065478 7.582003 6.293761 22 6 0 2.282582 6.923115 7.359872 23 6 0 0.985139 5.532044 8.862349 24 6 0 1.313430 6.768394 9.347575 25 6 0 0.950698 7.317983 10.667572 26 6 0 0.329327 6.523606 11.640405 27 6 0 -0.014703 7.054624 12.873199 28 6 0 0.265956 8.398124 13.149930 29 6 0 0.891222 9.200904 12.189870 30 6 0 1.229542 8.659354 10.958759 31 6 0 -0.087957 8.953654 14.428286 32 1 0 4.216047 5.648222 0.406190 33 1 0 6.011121 8.812971 2.439967 34 1 0 0.827473 6.468503 4.705292 35 1 0 -0.477394 10.443488 4.565426 36 1 0 3.693277 8.374093 6.689693 37 1 0 0.411265 4.748223 9.334524 38 1 0 0.117300 5.478779 11.441301 39 1 0 -0.494806 6.436583 13.623357 40 1 0 1.106797 10.240133 12.411424 41 1 0 1.713483 9.271394 10.207078 42 1 0 5.320192 8.149267 4.822484 43 1 0 5.578073 6.392569 4.956260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127772 0.000000 3 F 5.946435 5.277993 0.000000 4 O 2.826995 4.930444 4.195706 0.000000 5 H 3.701805 5.062913 4.278845 0.977932 0.000000 6 N 7.611596 7.022956 3.892604 4.852681 4.163904 7 N 5.593729 5.957427 3.873974 2.772325 1.975337 8 N 5.646554 6.176322 2.861595 2.970614 2.555114 9 N 2.567143 5.634071 5.378436 4.193247 5.145053 10 N 9.353090 11.739589 12.348726 11.737674 12.702110 11 C 6.847897 6.485795 4.320850 4.050255 3.207992 12 C 6.915916 6.809388 2.893675 4.278804 3.812736 13 C 4.690458 6.138966 2.742329 2.421625 2.517369 14 C 3.350095 4.911620 2.962164 1.379442 1.911895 15 C 3.673694 3.695938 2.421526 2.480150 2.914402 16 C 3.531393 2.338355 3.596066 2.805104 3.122437 17 C 4.633724 1.341475 3.983953 4.130108 4.337419 18 C 5.564380 2.407507 3.567238 5.047039 5.296133 19 C 5.766096 3.570407 2.346286 4.839518 5.068747 20 C 5.092680 4.064397 1.349499 3.786784 4.024850 21 C 2.868184 4.863622 3.271190 2.399817 3.204936 22 C 1.743842 5.001648 4.693301 2.898243 3.850506 23 C 1.714255 5.959259 7.075315 4.494017 5.399676 24 C 2.543381 6.138772 6.690622 4.927725 5.886102 25 C 3.989076 7.167203 7.754826 6.383604 7.345586 26 C 4.701287 8.065763 9.090343 7.343439 8.292140 27 C 6.077432 9.150288 10.142773 8.678916 9.634461 28 C 6.764097 9.429957 10.036832 9.153041 10.117113 29 C 6.301647 8.686124 8.853545 8.413892 9.368667 30 C 4.985233 7.535793 7.631956 7.028698 7.982167 31 C 8.197730 10.693160 11.302263 10.584114 11.548465 32 H 7.360165 6.738835 5.279050 4.630367 3.695600 33 H 7.417535 7.311996 2.681658 4.964221 4.653025 34 H 2.934851 2.588892 4.472314 2.436834 2.758653 35 H 6.173380 2.683119 4.499247 6.012229 6.312858 36 H 3.746028 5.608855 3.088043 3.329357 4.065824 37 H 2.444979 6.542023 8.104419 5.261912 6.109637 38 H 4.422632 8.091712 9.417731 7.191964 8.108474 39 H 6.775681 9.925126 11.156931 9.470574 10.413582 40 H 7.129393 9.154690 9.004797 9.037165 9.974842 41 H 4.921700 7.098951 6.709291 6.585193 7.511233 42 H 5.273814 6.513181 2.260238 3.356489 3.552824 43 H 4.718872 6.960420 3.799045 2.588043 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185071 6.616554 6.142317 0.000000 10 N 15.685353 14.231592 13.667630 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815396 15.418373 12 C 1.321871 2.198724 1.341240 7.191558 14.597071 13 C 3.609427 2.431936 1.454778 4.897541 12.343184 14 C 4.488325 2.867605 2.438336 3.775517 11.377346 15 C 4.920699 3.702440 3.267600 3.605451 10.987168 16 C 5.561553 4.195161 4.197729 4.017250 11.127024 17 C 6.137014 5.131202 5.121684 4.814053 11.366322 18 C 6.382970 5.788915 5.479118 5.081111 11.230651 19 C 5.594172 5.257296 4.679315 5.042610 11.460156 20 C 4.696078 4.176209 3.468321 4.537816 11.505017 21 C 5.778295 4.326976 3.755864 2.409768 9.955302 22 C 7.086852 5.391575 5.042476 1.300380 8.874982 23 C 9.194617 7.252161 7.177536 2.308080 7.765983 24 C 9.303397 7.563165 7.249568 1.377761 6.863454 25 C 10.631008 8.975583 8.576608 2.459708 5.388456 26 C 11.808602 10.034609 9.740168 3.741300 4.831502 27 C 13.043614 11.336927 10.975920 4.879894 3.508956 28 C 13.216998 11.684066 11.179750 5.072738 2.596025 29 C 12.186421 10.799155 10.191799 4.226260 3.509488 30 C 10.858121 9.424805 8.850829 2.840424 4.833000 31 C 14.578861 13.092915 12.552498 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570243 16.176772 33 H 2.152619 3.226325 2.129031 7.332855 14.510758 34 H 5.896212 4.207654 4.476576 4.108938 11.209512 35 H 7.424176 6.873116 6.558870 5.486142 10.942500 36 H 6.020604 4.873109 4.030343 2.567514 9.719342 37 H 10.054171 8.029583 8.069867 3.351359 7.730144 38 H 11.848017 9.945581 9.786086 4.095850 5.635113 39 H 13.955091 12.176425 11.879941 5.845411 3.488081 40 H 12.507339 11.277440 10.570514 4.860660 3.489044 41 H 10.080355 8.798056 8.124228 2.466763 5.651412 42 H 3.931693 3.305277 2.069824 4.942960 12.127869 43 H 4.146697 2.794011 2.086120 5.117251 12.439614 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622117 1.516442 0.000000 15 C 4.639581 4.124005 2.681372 1.558979 0.000000 16 C 5.038917 5.058935 3.891799 2.586688 1.482521 17 C 5.741047 5.744814 4.982674 3.820428 2.455131 18 C 6.290682 5.863792 5.295754 4.364615 2.818145 19 C 5.728204 4.914949 4.479237 3.863549 2.420392 20 C 4.797748 3.855400 3.152172 2.664904 1.472724 21 C 5.476493 4.791350 2.596611 1.470540 1.576499 22 C 6.613599 6.176333 3.880155 2.616507 2.672593 23 C 8.507805 8.406012 6.081575 4.784516 4.870059 24 C 8.800159 8.378478 6.033407 4.829404 4.727093 25 C 10.200038 9.648554 7.311295 6.184450 5.969977 26 C 11.284428 10.870036 8.489018 7.328778 7.190623 27 C 12.577290 12.062447 9.693906 8.580508 8.369449 28 C 12.886574 12.165956 9.871609 8.846078 8.513299 29 C 11.959494 11.097359 8.888219 7.934189 7.521153 30 C 10.593845 9.792716 7.559974 6.563193 6.186588 31 C 14.286216 13.505085 11.233802 10.244270 9.875951 32 H 1.080321 3.136817 4.463654 4.876405 5.404409 33 H 3.152182 1.080358 2.873084 4.069460 4.440978 34 H 5.143182 5.496502 4.171192 2.767088 2.224958 35 H 7.355654 6.912062 6.324329 5.354476 3.798217 36 H 5.945231 4.882840 2.758699 2.182529 2.210378 37 H 9.280291 9.329207 7.024290 5.723889 5.842382 38 H 11.211072 10.983568 8.586132 7.380697 7.361904 39 H 13.430251 13.002571 10.608943 9.474841 9.309578 40 H 12.390259 11.378768 9.275656 8.418257 7.923436 41 H 9.917761 8.981323 6.849022 5.938956 5.478833 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900253 3.168010 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631792 2.650238 22 C 3.090793 4.137315 4.655359 4.585752 3.876529 23 C 4.717302 5.573242 6.314637 6.618034 6.136128 24 C 4.828341 5.572112 6.005365 6.185086 5.775184 25 C 6.087100 6.657008 6.902158 7.105831 6.843737 26 C 7.162860 7.720467 8.079640 8.393215 8.150235 27 C 8.370641 8.825249 9.051604 9.365657 9.214138 28 C 8.646582 9.002943 9.003501 9.226736 9.159904 29 C 7.790568 8.120997 7.973772 8.082278 8.028704 30 C 6.477340 6.906805 6.855312 6.938435 6.787322 31 C 10.013387 10.298303 10.215730 10.443233 10.444317 32 H 5.561179 6.184707 6.860835 6.453650 5.634463 33 H 5.549160 6.153414 6.028672 4.910529 3.897415 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375733 3.700084 2.727557 37 H 5.537136 6.335497 7.166599 7.576998 7.139972 38 H 7.215523 7.847089 8.389545 8.767490 8.461536 39 H 9.234933 9.690609 9.989165 10.361330 10.210503 40 H 8.286175 8.528788 8.200454 8.226072 8.248211 41 H 5.925149 6.329698 6.127246 6.074080 5.923723 42 H 4.313666 5.252706 5.269974 4.253008 2.952577 43 H 4.671885 5.866791 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098634 4.722053 3.021735 2.507080 1.401264 27 C 7.283862 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267449 2.792432 29 C 6.489401 5.518432 4.953963 3.764838 2.422049 30 C 5.127724 4.132240 3.772895 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705512 4.230507 32 H 6.302921 7.329211 9.053115 9.467225 10.897090 33 H 5.004381 6.455929 8.790448 8.600213 9.774270 34 H 2.961719 3.061177 4.264145 4.677273 6.023752 35 H 4.871056 5.274412 6.687663 6.291448 7.003172 36 H 1.085495 2.131791 4.486835 3.912324 4.945769 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293843 4.840725 2.721575 2.734505 2.162378 39 H 8.228644 6.868904 5.067112 4.654258 3.406319 40 H 6.951826 6.156562 5.897188 4.634958 3.406515 41 H 4.471687 3.734284 4.039991 2.676527 2.147024 42 H 2.751396 4.143532 6.477890 6.199791 7.344969 43 H 3.084931 4.113282 6.090409 6.132869 7.408649 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919752 13.240224 13.622338 12.748770 11.372899 33 H 11.053147 12.175988 12.160688 11.019277 9.770205 34 H 6.953200 8.232102 8.680475 7.967998 6.638323 35 H 8.128444 8.984296 8.856059 7.845334 6.853574 36 H 6.264983 7.329792 7.313123 6.227927 4.937235 37 H 2.911321 4.245369 5.282065 5.311283 4.313312 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604392 9.719740 9.744413 8.660259 7.392393 43 H 8.499666 9.715729 9.968805 9.065232 7.751002 31 32 33 34 35 31 C 0.000000 32 H 15.035608 0.000000 33 H 13.451332 4.168234 0.000000 34 H 10.077231 5.535122 6.123597 0.000000 35 H 9.982348 7.894442 7.019758 4.186018 0.000000 36 H 8.632464 6.869212 4.860575 3.972650 5.117558 37 H 6.624295 9.746872 9.768085 4.956044 7.481313 38 H 4.586826 11.772940 11.264012 6.845269 8.501744 39 H 2.673777 14.053724 13.154562 9.015615 9.904630 40 H 2.673985 13.224172 11.203533 8.584153 8.006916 41 H 4.600515 10.744656 8.888637 6.237858 6.164576 42 H 11.052897 5.194037 2.567932 4.798252 6.240315 43 H 11.330593 4.807526 3.518182 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614244 2.249141 0.000000 39 H 8.328846 4.697405 2.460372 0.000000 40 H 6.550587 6.333415 4.958905 4.301268 0.000000 41 H 4.134820 4.787087 4.295933 4.958191 2.483075 42 H 2.486738 7.484863 8.832345 10.686573 8.928405 43 H 3.237852 6.969145 8.527063 10.583023 9.506605 41 42 43 41 H 0.000000 42 H 6.577338 0.000000 43 H 7.126977 1.780559 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): 0.3272172 0.0637437 0.0618389 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 2865.8978292348 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 920 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3329 325. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 1 cycles NFock= 1 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 -0.000000063 -0.000000132 -0.000001051 2 9 -0.000000127 0.000001477 0.000000328 3 9 -0.000000085 0.000001380 0.000000755 4 8 -0.000000129 0.000000920 -0.000000949 5 1 -0.000000167 0.000001332 -0.000001064 6 7 -0.000000125 0.000002578 -0.000000209 7 7 -0.000000332 0.000002012 -0.000000853 8 7 -0.000000345 0.000001836 -0.000000371 9 7 0.000000125 -0.000000746 -0.000000008 10 7 0.000000651 -0.000004003 0.000001043 11 6 -0.000000155 0.000002514 -0.000000715 12 6 -0.000000317 0.000002190 -0.000000076 13 6 -0.000000218 0.000001094 -0.000000277 14 6 -0.000000120 0.000000844 -0.000000407 15 6 -0.000000049 0.000000818 0.000000240 16 6 -0.000000165 0.000001114 -0.000000029 17 6 -0.000000108 0.000001356 0.000000489 18 6 -0.000000085 0.000001284 0.000001163 19 6 -0.000000214 0.000001250 0.000001211 20 6 -0.000000057 0.000001205 0.000000856 21 6 -0.000000069 0.000000290 -0.000000066 22 6 -0.000000011 -0.000000188 -0.000000324 23 6 0.000000024 -0.000000880 -0.000000915 24 6 0.000000120 -0.000001124 -0.000000334 25 6 0.000000144 -0.000001712 -0.000000071 26 6 0.000000161 -0.000002146 -0.000000420 27 6 0.000000287 -0.000002727 -0.000000142 28 6 0.000000361 -0.000002867 0.000000454 29 6 0.000000362 -0.000002442 0.000000840 30 6 0.000000224 -0.000001843 0.000000546 31 6 0.000000296 -0.000003374 0.000000730 32 1 -0.000000328 0.000002950 -0.000000997 33 1 -0.000000232 0.000002005 0.000000373 34 1 -0.000000122 0.000001053 -0.000000462 35 1 -0.000000031 0.000001124 0.000001465 36 1 -0.000000006 0.000000075 0.000000283 37 1 0.000000062 -0.000001091 -0.000001226 38 1 0.000000165 -0.000002054 -0.000000890 39 1 0.000000322 -0.000003064 -0.000000398 40 1 0.000000367 -0.000002544 0.000001300 41 1 0.000000208 -0.000001524 0.000000804 42 1 -0.000000118 0.000000913 0.000000085 43 1 -0.000000104 0.000000845 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004003 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000897 RMS 0.000000143 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 29 66 DE= -3.96D-11 DEPred=-5.30D-12 R= 7.47D+00 Trust test= 7.47D+00 RLast= 9.01D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00036 0.00202 0.00226 0.00515 0.00868 Eigenvalues --- 0.01157 0.01406 0.01542 0.01677 0.01797 Eigenvalues --- 0.01824 0.01892 0.01922 0.02061 0.02085 Eigenvalues --- 0.02122 0.02145 0.02152 0.02180 0.02188 Eigenvalues --- 0.02204 0.02210 0.02227 0.02251 0.02346 Eigenvalues --- 0.02511 0.02537 0.02562 0.02583 0.02636 Eigenvalues --- 0.03028 0.03598 0.04490 0.05269 0.05765 Eigenvalues --- 0.05818 0.06071 0.06733 0.06781 0.07313 Eigenvalues --- 0.08111 0.08497 0.09149 0.10259 0.12522 Eigenvalues --- 0.12964 0.14567 0.15231 0.15814 0.15929 Eigenvalues --- 0.15991 0.15995 0.16002 0.16007 0.16088 Eigenvalues --- 0.16391 0.17038 0.18969 0.20090 0.20940 Eigenvalues --- 0.22005 0.22244 0.22723 0.22873 0.23880 Eigenvalues --- 0.24010 0.24358 0.24506 0.24743 0.24978 Eigenvalues --- 0.25161 0.25859 0.26174 0.27859 0.28781 Eigenvalues --- 0.29846 0.30500 0.30681 0.32465 0.32896 Eigenvalues --- 0.33215 0.33560 0.34336 0.34737 0.34978 Eigenvalues --- 0.35042 0.35267 0.35297 0.35387 0.35432 Eigenvalues --- 0.35459 0.35471 0.35573 0.35720 0.35955 Eigenvalues --- 0.36111 0.36502 0.39310 0.40594 0.42500 Eigenvalues --- 0.42534 0.44396 0.45776 0.45883 0.46353 Eigenvalues --- 0.46580 0.47769 0.48001 0.49040 0.50149 Eigenvalues --- 0.51052 0.51863 0.51987 0.52675 0.54157 Eigenvalues --- 0.55013 0.56307 0.56941 0.58612 0.61264 Eigenvalues --- 0.64554 0.68870 1.29805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-5.47457310D-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: 0.51305 0.48695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 0.00000 -0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 -0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 -0.00000 0.00000 0.00000 2.51659 R32 2.79248 -0.00000 -0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58539 0.00000 -0.00000 -0.00000 -0.00000 2.58539 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78759 0.00000 -0.00000 -0.00000 -0.00000 2.78759 R37 2.64801 -0.00000 -0.00000 -0.00000 -0.00000 2.64800 R38 2.64685 0.00000 -0.00000 -0.00000 -0.00000 2.64684 R39 2.61856 -0.00000 0.00000 0.00000 0.00000 2.61856 R40 2.04951 0.00000 0.00000 0.00000 0.00000 2.04952 R41 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R43 2.64368 0.00000 0.00000 0.00000 0.00000 2.64368 R44 2.71757 0.00000 0.00000 0.00000 0.00000 2.71757 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A1 1.55344 0.00000 -0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 0.00000 0.00000 0.00000 0.00000 1.87034 A3 1.79467 0.00000 -0.00000 0.00000 0.00000 1.79467 A4 1.79475 0.00000 0.00000 0.00000 0.00000 1.79475 A5 1.91189 -0.00000 0.00000 -0.00000 -0.00000 1.91189 A6 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09724 A7 2.27402 0.00000 -0.00000 0.00000 0.00000 2.27403 A8 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99894 0.00000 -0.00000 -0.00000 -0.00000 1.99894 A10 2.15931 0.00000 -0.00000 -0.00000 -0.00000 2.15931 A11 2.12493 -0.00000 0.00000 0.00000 0.00000 2.12493 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21673 0.00000 0.00000 0.00000 0.00000 2.21673 A14 2.14194 -0.00000 -0.00000 -0.00000 -0.00000 2.14194 A15 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A16 1.88779 -0.00000 -0.00000 0.00000 0.00000 1.88779 A17 1.90383 -0.00000 -0.00000 -0.00000 -0.00000 1.90382 A18 1.96234 -0.00000 -0.00000 -0.00000 -0.00000 1.96234 A19 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A20 1.91090 0.00000 -0.00000 -0.00000 -0.00000 1.91090 A21 1.97927 0.00000 0.00000 0.00000 0.00000 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2.11656 A59 2.08734 0.00000 0.00000 0.00000 0.00000 2.08734 A60 2.07928 0.00000 -0.00000 -0.00000 -0.00000 2.07928 A61 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A62 2.10061 -0.00000 0.00000 0.00000 0.00000 2.10061 A63 2.07598 -0.00000 -0.00000 -0.00000 -0.00000 2.07598 A64 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A65 2.10262 -0.00000 -0.00000 -0.00000 -0.00000 2.10262 A66 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A67 2.09970 0.00000 -0.00000 -0.00000 -0.00000 2.09969 A68 2.09098 -0.00000 0.00000 -0.00000 -0.00000 2.09098 A69 2.09250 0.00000 -0.00000 0.00000 0.00000 2.09250 A70 2.08765 -0.00000 -0.00000 0.00000 0.00000 2.08765 A71 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 2.10591 -0.00000 0.00000 0.00000 0.00000 2.10591 A74 2.07795 0.00000 0.00000 -0.00000 -0.00000 2.07795 A75 2.09932 0.00000 -0.00000 0.00000 0.00000 2.09932 A76 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00907 0.00000 0.00000 0.00000 0.00000 0.00908 D2 3.13825 -0.00000 -0.00000 -0.00000 -0.00000 3.13825 D3 -0.01021 -0.00000 -0.00000 -0.00000 -0.00000 -0.01022 D4 3.12743 0.00000 0.00000 0.00000 0.00000 3.12743 D5 -0.89479 -0.00000 0.00000 0.00002 0.00002 -0.89476 D6 1.65035 0.00000 0.00000 0.00003 0.00003 1.65038 D7 2.87009 0.00000 0.00000 0.00003 0.00003 2.87012 D8 -0.00694 0.00000 0.00000 0.00000 0.00000 -0.00694 D9 3.13439 0.00000 -0.00000 0.00000 0.00000 3.13440 D10 0.00581 0.00000 -0.00000 -0.00000 -0.00000 0.00581 D11 -3.13010 -0.00000 -0.00000 0.00000 0.00000 -3.13009 D12 -0.00114 0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D13 3.13396 0.00000 0.00000 0.00001 0.00001 3.13397 D14 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D15 -3.13624 -0.00000 0.00000 0.00000 0.00000 -3.13624 D16 -0.00314 -0.00000 0.00000 0.00000 0.00000 -0.00313 D17 3.13306 0.00000 0.00000 -0.00000 -0.00000 3.13305 D18 -3.13736 -0.00000 -0.00000 -0.00001 -0.00001 -3.13737 D19 -0.00117 -0.00000 -0.00000 -0.00002 -0.00002 -0.00119 D20 -0.83325 -0.00000 0.00000 -0.00003 -0.00003 -0.83328 D21 -2.98572 -0.00000 0.00000 -0.00003 -0.00003 -2.98575 D22 1.22035 -0.00000 0.00000 -0.00003 -0.00003 1.22032 D23 2.30031 0.00000 0.00000 -0.00002 -0.00001 2.30030 D24 0.14785 -0.00000 0.00000 -0.00001 -0.00001 0.14783 D25 -1.92927 0.00000 0.00000 -0.00001 -0.00001 -1.92928 D26 -0.00521 0.00000 -0.00000 0.00000 0.00000 -0.00521 D27 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13512 D28 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D29 -3.13761 -0.00000 -0.00000 -0.00001 -0.00001 -3.13761 D30 1.20424 -0.00000 -0.00000 -0.00001 -0.00001 1.20423 D31 -1.29873 -0.00000 -0.00000 -0.00001 -0.00002 -1.29874 D32 -2.60249 -0.00000 -0.00000 -0.00001 -0.00001 -2.60250 D33 -2.97051 0.00000 -0.00000 -0.00001 -0.00001 -2.97052 D34 0.80971 -0.00000 -0.00000 -0.00001 -0.00001 0.80969 D35 -0.49406 -0.00000 -0.00000 -0.00001 -0.00001 -0.49407 D36 -0.86790 -0.00000 -0.00000 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0.00001 3.07234 D55 -2.47346 0.00000 0.00000 0.00000 0.00000 -2.47345 D56 0.52560 0.00000 0.00000 0.00000 0.00000 0.52560 D57 1.24221 -0.00000 0.00000 0.00001 0.00001 1.24222 D58 -2.04192 -0.00000 0.00000 0.00001 0.00001 -2.04192 D59 -0.20288 -0.00000 0.00000 0.00001 0.00001 -0.20287 D60 -2.55640 -0.00000 0.00000 0.00000 0.00000 -2.55640 D61 2.32291 -0.00000 0.00000 -0.00000 -0.00000 2.32291 D62 -0.03061 -0.00000 -0.00000 -0.00001 -0.00001 -0.03062 D63 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D64 -0.20872 -0.00000 0.00000 0.00000 0.00000 -0.20872 D65 -0.02157 -0.00000 0.00000 0.00000 0.00000 -0.02156 D66 2.91802 -0.00000 0.00000 0.00000 0.00000 2.91803 D67 -2.83055 0.00000 0.00000 0.00000 0.00000 -2.83055 D68 0.51542 0.00000 0.00000 0.00000 0.00000 0.51542 D69 0.50887 0.00000 0.00000 0.00000 0.00000 0.50887 D70 -2.42834 0.00000 0.00000 -0.00000 -0.00000 -2.42834 D71 -0.27323 -0.00000 -0.00000 -0.00000 -0.00000 -0.27324 D72 2.64857 -0.00000 -0.00000 -0.00000 -0.00000 2.64857 D73 2.73958 -0.00000 -0.00000 0.00000 -0.00000 2.73958 D74 -0.25356 -0.00000 -0.00000 0.00000 0.00000 -0.25356 D75 -0.12376 -0.00000 -0.00000 -0.00005 -0.00005 -0.12380 D76 3.00473 -0.00000 -0.00000 -0.00005 -0.00005 3.00468 D77 1.19504 -0.00000 -0.00000 -0.00004 -0.00004 1.19500 D78 -1.95965 -0.00000 -0.00000 -0.00005 -0.00005 -1.95970 D79 -2.73949 -0.00000 -0.00000 -0.00004 -0.00004 -2.73953 D80 0.38900 -0.00000 -0.00000 -0.00004 -0.00004 0.38895 D81 0.00978 0.00000 0.00000 0.00001 0.00001 0.00978 D82 -3.13941 0.00000 0.00000 0.00001 0.00001 -3.13941 D83 -3.12743 -0.00000 -0.00000 0.00000 0.00000 -3.12743 D84 0.00656 0.00000 0.00000 0.00000 0.00000 0.00657 D85 -3.02177 0.00000 -0.00000 0.00003 0.00003 -3.02174 D86 0.12078 -0.00000 -0.00000 0.00002 0.00002 0.12080 D87 0.12775 -0.00000 -0.00000 0.00002 0.00002 0.12777 D88 -3.01289 -0.00000 -0.00000 0.00002 0.00002 -3.01287 D89 -3.13370 -0.00000 -0.00000 -0.00000 -0.00000 -3.13370 D90 0.01647 -0.00000 -0.00000 -0.00000 -0.00000 0.01647 D91 0.00695 -0.00000 -0.00000 0.00000 0.00000 0.00695 D92 -3.12607 0.00000 -0.00000 0.00000 0.00000 -3.12607 D93 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 0.00000 0.00000 0.00000 -0.00548 D96 3.13749 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12956 -0.00000 -0.00000 -0.00000 -0.00000 3.12956 D100 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D103 3.13611 -0.00000 -0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D105 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-1.285348D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618057 5.312623 7.284404 2 9 0 -1.114015 7.942107 3.832560 3 9 0 3.890565 9.618397 3.870305 4 8 0 3.106213 5.627746 4.901541 5 1 0 3.255467 5.388009 3.965272 6 7 0 5.272963 7.439797 0.955645 7 7 0 4.363319 6.039298 2.465131 8 7 0 4.956417 7.080651 3.087613 9 7 0 2.048718 7.544124 8.478204 10 7 0 -0.372825 9.400852 15.457719 11 6 0 4.576297 6.300976 1.188033 12 6 0 5.490163 7.904711 2.173849 13 6 0 4.935413 7.172769 4.539319 14 6 0 3.532476 6.929921 5.061228 15 6 0 2.417056 8.010136 4.921997 16 6 0 1.059352 7.519465 4.584729 17 6 0 0.115809 8.375068 4.148203 18 6 0 0.349369 9.805979 4.257505 19 6 0 1.638370 10.186033 4.202671 20 6 0 2.662313 9.349274 4.360326 21 6 0 3.065423 7.582031 6.293746 22 6 0 2.282520 6.923146 7.359853 23 6 0 0.985058 5.532082 8.862321 24 6 0 1.313385 6.768416 9.347565 25 6 0 0.950686 7.317988 10.667577 26 6 0 0.329338 6.523600 11.640416 27 6 0 -0.014656 7.054602 12.873226 28 6 0 0.266015 8.398096 13.149968 29 6 0 0.891258 9.200888 12.189903 30 6 0 1.229542 8.659354 10.958775 31 6 0 -0.087858 8.953609 14.428344 32 1 0 4.216200 5.648125 0.406233 33 1 0 6.011100 8.812989 2.439987 34 1 0 0.827453 6.468508 4.705240 35 1 0 -0.477428 10.443488 4.565346 36 1 0 3.693212 8.374126 6.689684 37 1 0 0.411171 4.748267 9.334491 38 1 0 0.117306 5.478775 11.441303 39 1 0 -0.494739 6.436551 13.623388 40 1 0 1.106843 10.240112 12.411466 41 1 0 1.713466 9.271403 10.207090 42 1 0 5.320155 8.149301 4.822507 43 1 0 5.578053 6.392607 4.956317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127732 0.000000 3 F 5.946433 5.277991 0.000000 4 O 2.827004 4.930447 4.195706 0.000000 5 H 3.701816 5.062944 4.278850 0.977932 0.000000 6 N 7.611597 7.022994 3.892630 4.852673 4.163890 7 N 5.593739 5.957493 3.874011 2.772325 1.975332 8 N 5.646559 6.176342 2.861609 2.970610 2.555103 9 N 2.567143 5.634118 5.378452 4.193247 5.145059 10 N 9.353090 11.739745 12.348764 11.737671 12.702116 11 C 6.847903 6.485868 4.320891 4.050250 3.207983 12 C 6.915917 6.809396 2.893683 4.278795 3.812722 13 C 4.690467 6.138971 2.742333 2.421626 2.517363 14 C 3.350099 4.911621 2.962167 1.379441 1.911896 15 C 3.673683 3.695939 2.421526 2.480148 2.914414 16 C 3.531367 2.338355 3.596065 2.805104 3.122460 17 C 4.633689 1.341474 3.983952 4.130109 4.337446 18 C 5.564345 2.407507 3.567237 5.047038 5.296156 19 C 5.766075 3.570407 2.346286 4.839520 5.068766 20 C 5.092667 4.064395 1.349499 3.786784 4.024863 21 C 2.868185 4.863619 3.271195 2.399819 3.204941 22 C 1.743843 5.001652 4.693307 2.898246 3.850514 23 C 1.714255 5.959264 7.075321 4.494021 5.399686 24 C 2.543381 6.138819 6.690637 4.927726 5.886110 25 C 3.989076 7.167285 7.754848 6.383603 7.345593 26 C 4.701286 8.065857 9.090364 7.343434 8.292143 27 C 6.077431 9.150404 10.142799 8.678912 9.634464 28 C 6.764097 9.430086 10.036864 9.153039 10.117120 29 C 6.301647 8.686244 8.853579 8.413893 9.368676 30 C 4.985233 7.535890 7.631986 7.028700 7.982178 31 C 8.197731 10.693305 11.302299 10.584112 11.548472 32 H 7.360173 6.738936 5.279100 4.630365 3.695595 33 H 7.417531 7.311974 2.681635 4.964211 4.653009 34 H 2.934828 2.588892 4.472312 2.436834 2.758674 35 H 6.173339 2.683118 4.499246 6.012227 6.312881 36 H 3.746033 5.608853 3.088051 3.329358 4.065826 37 H 2.444980 6.542022 8.104423 5.261918 6.109649 38 H 4.422631 8.091794 9.417747 7.191957 8.108474 39 H 6.775680 9.925247 11.156956 9.470567 10.413583 40 H 7.129394 9.154817 9.004836 9.037167 9.974853 41 H 4.921701 7.099036 6.709323 6.585198 7.511246 42 H 5.273823 6.513176 2.260235 3.356489 3.552818 43 H 4.718890 6.960427 3.799047 2.588051 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251088 0.000000 8 N 2.185058 1.350431 0.000000 9 N 8.185081 6.616565 6.142312 0.000000 10 N 15.685369 14.231600 13.667614 7.617410 0.000000 11 C 1.355088 1.320914 2.088251 7.815413 15.418397 12 C 1.321871 2.198724 1.341240 7.191555 14.597064 13 C 3.609428 2.431934 1.454778 4.897522 12.343143 14 C 4.488328 2.867617 2.438336 3.775515 11.377342 15 C 4.920716 3.702477 3.267608 3.605475 10.987218 16 C 5.561576 4.195210 4.197741 4.017288 11.127113 17 C 6.137051 5.131266 5.121704 4.814095 11.366448 18 C 6.383015 5.788979 5.479138 5.081149 11.230783 19 C 5.594216 5.257356 4.679336 5.042643 11.460258 20 C 4.696110 4.176257 3.468337 4.537840 11.505080 21 C 5.778304 4.326991 3.755866 2.409768 9.955302 22 C 7.086858 5.391587 5.042476 1.300379 8.874983 23 C 9.194620 7.252169 7.177535 2.308079 7.765984 24 C 9.303405 7.563174 7.249563 1.377761 6.863454 25 C 10.631018 8.975591 8.576599 2.459708 5.388456 26 C 11.808606 10.034610 9.740153 3.741298 4.831502 27 C 13.043621 11.336929 10.975904 4.879894 3.508956 28 C 13.217012 11.684074 11.179737 5.072739 2.596025 29 C 12.186441 10.799169 10.191791 4.226262 3.509489 30 C 10.858139 9.424820 8.850824 2.840426 4.833001 31 C 14.578877 13.092923 12.552484 6.477327 1.157949 32 H 2.151439 2.100885 3.128874 8.570269 16.176814 33 H 2.152620 3.226325 2.129030 7.332841 14.510735 34 H 5.896221 4.207690 4.476581 4.108978 11.209599 35 H 7.424224 6.873181 6.558890 5.486181 10.942661 36 H 6.020614 4.873121 4.030345 2.567503 9.719324 37 H 10.054174 8.029592 8.069867 3.351358 7.730143 38 H 11.848014 9.945576 9.786068 4.095848 5.635114 39 H 13.955093 12.176422 11.879921 5.845409 3.488081 40 H 12.507365 11.277458 10.570509 4.860662 3.489044 41 H 10.080379 8.798077 8.124228 2.466766 5.651413 42 H 3.931698 3.305278 2.069824 4.942940 12.127825 43 H 4.146693 2.793996 2.086118 5.117215 12.439531 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537506 0.000000 14 C 4.060391 3.622114 1.516442 0.000000 15 C 4.639617 4.124005 2.681371 1.558978 0.000000 16 C 5.038965 5.058937 3.891801 2.586689 1.482521 17 C 5.741116 5.744822 4.982677 3.820429 2.455131 18 C 6.290757 5.863805 5.295755 4.364614 2.818143 19 C 5.728274 4.914962 4.479239 3.863550 2.420394 20 C 4.797802 3.855409 3.152174 2.664905 1.472724 21 C 5.476509 4.791351 2.596608 1.470540 1.576499 22 C 6.613613 6.176332 3.880150 2.616508 2.672599 23 C 8.507813 8.406009 6.081570 4.784516 4.870064 24 C 8.800174 8.378475 6.033392 4.829403 4.727114 25 C 10.200055 9.648550 7.311270 6.184447 5.970008 26 C 11.284437 10.870026 8.488987 7.328772 7.190653 27 C 12.577303 12.062437 9.693872 8.580502 8.369487 28 C 12.886596 12.165951 9.871574 8.846074 8.513342 29 C 11.959522 11.097357 8.888188 7.934188 7.521197 30 C 10.593872 9.792717 7.559949 6.563193 6.186627 31 C 14.286240 13.505079 11.233764 10.244266 9.875999 32 H 1.080321 3.136817 4.463654 4.876418 5.404456 33 H 3.152183 1.080358 2.873086 4.069451 4.440957 34 H 5.143213 5.496497 4.171192 2.767088 2.224958 35 H 7.355732 6.912076 6.324329 5.354473 3.798216 36 H 5.945247 4.882842 2.758693 2.182529 2.210379 37 H 9.280299 9.329206 7.024289 5.723891 5.842385 38 H 11.211073 10.983554 8.586102 7.380689 7.361928 39 H 13.430259 13.002558 10.608906 9.474833 9.309615 40 H 12.390293 11.378770 9.275626 8.418258 7.923484 41 H 9.917794 8.981328 6.849003 5.938959 5.478872 42 H 4.144760 2.665355 1.087123 2.177078 2.908134 43 H 3.900240 3.168014 1.093401 2.117569 3.550983 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416463 1.453962 0.000000 19 C 2.755324 2.366591 1.344980 0.000000 20 C 2.442958 2.734731 2.359844 1.331720 0.000000 21 C 2.636091 3.732624 4.058223 3.631790 2.650238 22 C 3.090801 4.137319 4.655358 4.585756 3.876533 23 C 4.717309 5.573246 6.314636 6.618037 6.136131 24 C 4.828376 5.572152 6.005400 6.185115 5.775205 25 C 6.087154 6.657077 6.902224 7.105884 6.843771 26 C 7.162917 7.720542 8.079714 8.393272 8.150271 27 C 8.370709 8.825343 9.051698 9.365729 9.214182 28 C 8.646659 9.003048 9.003610 9.226820 9.159957 29 C 7.790642 8.121098 7.973877 8.082361 8.028757 30 C 6.477405 6.906889 6.855397 6.938503 6.787367 31 C 10.013471 10.298421 10.215853 10.443328 10.444375 32 H 5.561244 6.184801 6.860935 6.453739 5.634529 33 H 5.549138 6.153392 6.028648 4.910506 3.897394 34 H 1.082964 2.109905 3.401139 3.837988 3.432855 35 H 3.303328 2.191872 1.088475 2.162041 3.331263 36 H 3.478290 4.388272 4.375727 3.700083 2.727559 37 H 5.537140 6.335496 7.166593 7.576997 7.139974 38 H 7.215572 7.847154 8.389607 8.767537 8.461564 39 H 9.235002 9.690705 9.989261 10.361403 10.210547 40 H 8.286253 8.528896 8.200569 8.226163 8.248269 41 H 5.925209 6.329774 6.127324 6.074145 5.923768 42 H 4.313661 5.252701 5.269964 4.253000 2.952570 43 H 4.671889 5.866796 6.283198 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613505 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098631 4.722052 3.021736 2.507079 1.401264 27 C 7.283860 5.974243 4.405095 3.778344 2.422013 28 C 7.450532 6.306125 5.207205 4.267449 2.792432 29 C 6.489403 5.518433 4.953962 3.764837 2.422049 30 C 5.127726 4.132242 3.772894 2.485695 1.400650 31 C 8.831539 7.726903 6.621073 5.705512 4.230508 32 H 6.302943 7.329231 9.053130 9.467249 10.897119 33 H 5.004371 6.455920 8.790439 8.600200 9.774255 34 H 2.961722 3.061190 4.264160 4.677313 6.023808 35 H 4.871047 5.274409 6.687658 6.291485 7.003248 36 H 1.085495 2.131788 4.486832 3.912316 4.945757 37 H 4.931673 3.482993 1.080119 2.212501 2.944768 38 H 6.293840 4.840722 2.721578 2.734505 2.162378 39 H 8.228641 6.868902 5.067113 4.654258 3.406319 40 H 6.951829 6.156564 5.897187 4.634958 3.406515 41 H 4.471692 3.734287 4.039989 2.676527 2.147024 42 H 2.751391 4.143526 6.477885 6.199774 7.344942 43 H 3.084924 4.113271 6.090400 6.132837 7.408599 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790767 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455694 3.722907 32 H 11.919774 13.240251 13.622375 12.748813 11.372940 33 H 11.053126 12.175966 12.160668 11.019261 9.770192 34 H 6.953260 8.232172 8.680551 7.968071 6.638387 35 H 8.128530 8.984407 8.856189 7.845459 6.853672 36 H 6.264969 7.329776 7.313107 6.227912 4.937222 37 H 2.911321 4.245369 5.282063 5.311280 4.313309 38 H 1.084557 2.133319 3.385866 3.874729 3.403819 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394208 3.874131 3.393864 2.147684 1.083428 42 H 8.604361 9.719704 9.744375 8.660224 7.392364 43 H 8.499608 9.715662 9.968734 9.065167 7.750948 31 32 33 34 35 31 C 0.000000 32 H 15.035648 0.000000 33 H 13.451311 4.168234 0.000000 34 H 10.077315 5.535168 6.123574 0.000000 35 H 9.982496 7.894547 7.019735 4.186019 0.000000 36 H 8.632447 6.869232 4.860569 3.972653 5.117549 37 H 6.624293 9.746886 9.768078 4.956056 7.481303 38 H 4.586826 11.772951 11.263990 6.845322 8.501816 39 H 2.673777 14.053745 13.154538 9.015686 9.904745 40 H 2.673985 13.224223 11.203518 8.584229 8.007052 41 H 4.600515 10.744702 8.888628 6.237917 6.164664 42 H 11.052856 5.194041 2.567935 4.798248 6.240304 43 H 11.330515 4.807510 3.518195 4.757835 7.295981 36 37 38 39 40 36 H 0.000000 37 H 5.560004 0.000000 38 H 6.614230 2.249146 0.000000 39 H 8.328829 4.697405 2.460372 0.000000 40 H 6.550573 6.333411 4.958904 4.301267 0.000000 41 H 4.134809 4.787083 4.295932 4.958190 2.483075 42 H 2.486733 7.484861 8.832316 10.686534 8.928370 43 H 3.237839 6.969141 8.527010 10.582952 9.506538 41 42 43 41 H 0.000000 42 H 6.577314 0.000000 43 H 7.126929 1.780559 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): 0.3272135 0.0637434 0.0618387 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 2865.8947249883 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000095 0.000051 -0.000035 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3237. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2239 183. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1927. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1765 1270. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 0.000000272 0.000000215 -0.000001235 2 9 -0.000000453 0.000001366 0.000000256 3 9 -0.000000364 0.000001146 0.000000957 4 8 -0.000000317 0.000000415 -0.000000446 5 1 -0.000000251 0.000001428 -0.000001168 6 7 -0.000000438 0.000002346 -0.000000141 7 7 -0.000000423 0.000001801 -0.000000228 8 7 -0.000000232 0.000001015 -0.000001174 9 7 0.000000115 -0.000000396 0.000000335 10 7 0.000000344 -0.000003868 0.000001055 11 6 0.000000054 0.000003557 -0.000001074 12 6 -0.000000320 0.000002645 0.000000188 13 6 0.000000014 0.000001004 -0.000000198 14 6 0.000000251 0.000001253 -0.000000427 15 6 -0.000000997 0.000001258 0.000000336 16 6 0.000000310 0.000000733 -0.000000021 17 6 0.000000313 0.000001872 0.000000555 18 6 -0.000000660 0.000001431 0.000000976 19 6 -0.000000010 0.000000591 0.000001606 20 6 0.000000661 0.000001492 0.000000424 21 6 -0.000000054 0.000000033 0.000000088 22 6 -0.000000061 -0.000000726 -0.000000727 23 6 -0.000000109 -0.000001174 -0.000000365 24 6 0.000000218 -0.000001078 -0.000000831 25 6 0.000000199 -0.000001693 -0.000000041 26 6 0.000000016 -0.000002373 0.000000014 27 6 0.000000252 -0.000003190 -0.000000390 28 6 0.000000295 -0.000002627 0.000000609 29 6 0.000000377 -0.000002394 0.000000694 30 6 0.000000353 -0.000001507 0.000000593 31 6 0.000000630 -0.000003493 0.000000499 32 1 -0.000000450 0.000002946 -0.000000818 33 1 -0.000000098 0.000001870 0.000000255 34 1 -0.000000186 0.000001144 -0.000000411 35 1 -0.000000014 0.000001149 0.000001428 36 1 0.000000018 0.000000029 0.000000079 37 1 0.000000079 -0.000001097 -0.000001388 38 1 0.000000193 -0.000001978 -0.000000897 39 1 0.000000317 -0.000003054 -0.000000402 40 1 0.000000318 -0.000002492 0.000001241 41 1 0.000000141 -0.000001534 0.000000892 42 1 -0.000000009 0.000000959 -0.000000026 43 1 -0.000000296 0.000000975 -0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003868 RMS 0.000001182 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 0.000000159 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 29 67 DE= 2.41D-11 DEPred=-1.29D-10 R=-1.88D-01 Trust test=-1.88D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00036 0.00172 0.00232 0.00621 0.00879 Eigenvalues --- 0.01074 0.01455 0.01546 0.01679 0.01797 Eigenvalues --- 0.01836 0.01893 0.01929 0.02064 0.02082 Eigenvalues --- 0.02112 0.02145 0.02151 0.02171 0.02185 Eigenvalues --- 0.02202 0.02209 0.02232 0.02244 0.02362 Eigenvalues --- 0.02483 0.02514 0.02560 0.02581 0.02711 Eigenvalues --- 0.03042 0.03619 0.04510 0.05278 0.05740 Eigenvalues --- 0.05912 0.05956 0.06690 0.06803 0.07298 Eigenvalues --- 0.08143 0.08393 0.09139 0.10298 0.12563 Eigenvalues --- 0.13111 0.14560 0.15132 0.15812 0.15934 Eigenvalues --- 0.15991 0.15997 0.16002 0.16007 0.16086 Eigenvalues --- 0.16350 0.17003 0.19011 0.19968 0.20947 Eigenvalues --- 0.21997 0.22316 0.22709 0.22876 0.23831 Eigenvalues --- 0.24045 0.24295 0.24493 0.24767 0.24981 Eigenvalues --- 0.25233 0.25905 0.26157 0.27796 0.28691 Eigenvalues --- 0.29789 0.29983 0.30581 0.32338 0.32928 Eigenvalues --- 0.33312 0.33641 0.34333 0.34809 0.34974 Eigenvalues --- 0.35054 0.35270 0.35298 0.35385 0.35428 Eigenvalues --- 0.35466 0.35477 0.35564 0.35722 0.35954 Eigenvalues --- 0.36111 0.36622 0.38953 0.40599 0.42499 Eigenvalues --- 0.42519 0.43880 0.45775 0.45917 0.46323 Eigenvalues --- 0.46604 0.47761 0.47912 0.48842 0.50125 Eigenvalues --- 0.51027 0.51916 0.52058 0.52805 0.54209 Eigenvalues --- 0.54901 0.56603 0.56858 0.58637 0.61460 Eigenvalues --- 0.64565 0.68731 1.29849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-3.29216049D-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: 0.84480 0.15520 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55195 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 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-0.00000 0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-6.320585D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618140 5.312587 7.284434 2 9 0 -1.114004 7.942107 3.832627 3 9 0 3.890579 9.618387 3.870316 4 8 0 3.106232 5.627733 4.901544 5 1 0 3.255454 5.388007 3.965267 6 7 0 5.272903 7.439833 0.955619 7 7 0 4.363261 6.039328 2.465102 8 7 0 4.956403 7.080652 3.087588 9 7 0 2.048749 7.544110 8.478210 10 7 0 -0.372929 9.400898 15.457661 11 6 0 4.576213 6.301026 1.188003 12 6 0 5.490146 7.904718 2.173827 13 6 0 4.935429 7.172752 4.539297 14 6 0 3.532500 6.929906 5.061229 15 6 0 2.417079 8.010126 4.922022 16 6 0 1.059370 7.519459 4.584769 17 6 0 0.115825 8.375065 4.148256 18 6 0 0.349387 9.805975 4.257559 19 6 0 1.638389 10.186024 4.202714 20 6 0 2.662334 9.349264 4.360352 21 6 0 3.065467 7.582010 6.293758 22 6 0 2.282571 6.923122 7.359868 23 6 0 0.985126 5.532051 8.862344 24 6 0 1.313422 6.768399 9.347573 25 6 0 0.950696 7.317984 10.667573 26 6 0 0.329319 6.523608 11.640403 27 6 0 -0.014703 7.054622 12.873200 28 6 0 0.265968 8.398118 13.149937 29 6 0 0.891238 9.200898 12.189880 30 6 0 1.229551 8.659352 10.958765 31 6 0 -0.087936 8.953644 14.428297 32 1 0 4.216078 5.648200 0.406201 33 1 0 6.011117 8.812975 2.439969 34 1 0 0.827469 6.468502 4.705283 35 1 0 -0.477405 10.443486 4.565409 36 1 0 3.693263 8.374102 6.689690 37 1 0 0.411252 4.748230 9.334518 38 1 0 0.117283 5.478783 11.441293 39 1 0 -0.494809 6.436581 13.623356 40 1 0 1.106822 10.240124 12.411439 41 1 0 1.713495 9.271392 10.207087 42 1 0 5.320183 8.149278 4.822487 43 1 0 5.578070 6.392581 4.956274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127764 0.000000 3 F 5.946435 5.277991 0.000000 4 O 2.826994 4.930447 4.195706 0.000000 5 H 3.701804 5.062923 4.278845 0.977932 0.000000 6 N 7.611594 7.022965 3.892605 4.852680 4.163901 7 N 5.593729 5.957443 3.873979 2.772325 1.975336 8 N 5.646554 6.176329 2.861598 2.970614 2.555112 9 N 2.567143 5.634080 5.378443 4.193246 5.145053 10 N 9.353090 11.739620 12.348739 11.737671 12.702109 11 C 6.847896 6.485812 4.320854 4.050254 3.207991 12 C 6.915915 6.809391 2.893674 4.278803 3.812734 13 C 4.690458 6.138968 2.742330 2.421626 2.517368 14 C 3.350095 4.911621 2.962165 1.379442 1.911895 15 C 3.673692 3.695938 2.421526 2.480150 2.914405 16 C 3.531388 2.338356 3.596065 2.805105 3.122443 17 C 4.633717 1.341475 3.983951 4.130110 4.337427 18 C 5.564374 2.407506 3.567238 5.047041 5.296141 19 C 5.766090 3.570406 2.346286 4.839519 5.068752 20 C 5.092678 4.064396 1.349499 3.786784 4.024853 21 C 2.868184 4.863622 3.271194 2.399817 3.204936 22 C 1.743842 5.001648 4.693305 2.898242 3.850506 23 C 1.714255 5.959260 7.075319 4.494016 5.399676 24 C 2.543381 6.138780 6.690629 4.927723 5.886101 25 C 3.989076 7.167217 7.754835 6.383602 7.345586 26 C 4.701287 8.065773 9.090351 7.343436 8.292139 27 C 6.077432 9.150304 10.142782 8.678914 9.634459 28 C 6.764097 9.429981 10.036844 9.153039 10.117113 29 C 6.301647 8.686152 8.853558 8.413890 9.368667 30 C 4.985234 7.535817 7.631968 7.028697 7.982168 31 C 8.197730 10.693188 11.302276 10.584112 11.548465 32 H 7.360163 6.738856 5.279055 4.630366 3.695598 33 H 7.417534 7.311994 2.681653 4.964220 4.653023 34 H 2.934846 2.588892 4.472313 2.436836 2.758659 35 H 6.173373 2.683118 4.499247 6.012231 6.312866 36 H 3.746029 5.608854 3.088049 3.329357 4.065824 37 H 2.444979 6.542023 8.104421 5.261910 6.109636 38 H 4.422632 8.091714 9.417737 7.191962 8.108472 39 H 6.775681 9.925139 11.156940 9.470572 10.413581 40 H 7.129394 9.154724 9.004812 9.037163 9.974843 41 H 4.921701 7.098979 6.709305 6.585192 7.511234 42 H 5.273815 6.513180 2.260238 3.356490 3.552823 43 H 4.718873 6.960422 3.799046 2.588045 2.717685 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616555 6.142316 0.000000 10 N 15.685357 14.231593 13.667627 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418377 12 C 1.321870 2.198724 1.341240 7.191557 14.597070 13 C 3.609427 2.431935 1.454778 4.897537 12.343175 14 C 4.488325 2.867607 2.438336 3.775516 11.377344 15 C 4.920703 3.702448 3.267604 3.605456 10.987178 16 C 5.561558 4.195172 4.197734 4.017258 11.127042 17 C 6.137023 5.131217 5.121691 4.814061 11.366347 18 C 6.382981 5.788931 5.479125 5.081119 11.230678 19 C 5.594183 5.257310 4.679322 5.042615 11.460177 20 C 4.696084 4.176219 3.468326 4.537822 11.505032 21 C 5.778297 4.326979 3.755865 2.409768 9.955302 22 C 7.086853 5.391577 5.042476 1.300380 8.874982 23 C 9.194616 7.252161 7.177535 2.308080 7.765983 24 C 9.303398 7.563166 7.249567 1.377761 6.863454 25 C 10.631010 8.975583 8.576607 2.459708 5.388456 26 C 11.808603 10.034609 9.740167 3.741300 4.831501 27 C 13.043615 11.336927 10.975918 4.879894 3.508956 28 C 13.217001 11.684067 11.179748 5.072738 2.596025 29 C 12.186425 10.799157 10.191797 4.226260 3.509489 30 C 10.858124 9.424807 8.850828 2.840424 4.833000 31 C 14.578864 13.092916 12.552496 6.477326 1.157949 32 H 2.151439 2.100884 3.128872 8.570246 16.176779 33 H 2.152619 3.226326 2.129031 7.332853 14.510755 34 H 5.896214 4.207663 4.476579 4.108946 11.209529 35 H 7.424188 6.873132 6.558878 5.486151 10.942534 36 H 6.020606 4.873111 4.030344 2.567512 9.719338 37 H 10.054170 8.029582 8.069865 3.351359 7.730145 38 H 11.848016 9.945579 9.786084 4.095851 5.635113 39 H 13.955091 12.176423 11.879939 5.845411 3.488080 40 H 12.507345 11.277442 10.570512 4.860659 3.489045 41 H 10.080360 8.798059 8.124227 2.466762 5.651412 42 H 3.931693 3.305277 2.069824 4.942957 12.127861 43 H 4.146697 2.794009 2.086120 5.117242 12.439594 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060383 3.622117 1.516442 0.000000 15 C 4.639588 4.124006 2.681372 1.558979 0.000000 16 C 5.038927 5.058936 3.891800 2.586689 1.482521 17 C 5.741062 5.744817 4.982675 3.820429 2.455131 18 C 6.290699 5.863797 5.295755 4.364616 2.818145 19 C 5.728220 4.914953 4.479237 3.863549 2.420392 20 C 4.797758 3.855402 3.152172 2.664904 1.472724 21 C 5.476496 4.791350 2.596610 1.470540 1.576499 22 C 6.613601 6.176333 3.880154 2.616507 2.672594 23 C 8.507805 8.406010 6.081573 4.784515 4.870060 24 C 8.800161 8.378477 6.033404 4.829403 4.727097 25 C 10.200041 9.648553 7.311290 6.184449 5.969983 26 C 11.284428 10.870035 8.489013 7.328777 7.190627 27 C 12.577291 12.062446 9.693901 8.580506 8.369455 28 C 12.886578 12.165956 9.871602 8.846077 8.513308 29 C 11.959498 11.097358 8.888210 7.934187 7.521163 30 C 10.593850 9.792716 7.559966 6.563192 6.186597 31 C 14.286220 13.505084 11.233793 10.244269 9.875961 32 H 1.080321 3.136817 4.463653 4.876406 5.404418 33 H 3.152182 1.080358 2.873084 4.069459 4.440975 34 H 5.143188 5.496502 4.171193 2.767089 2.224958 35 H 7.355671 6.912067 6.324330 5.354477 3.798217 36 H 5.945234 4.882840 2.758697 2.182529 2.210378 37 H 9.280290 9.329206 7.024289 5.723888 5.842382 38 H 11.211070 10.983567 8.586129 7.380696 7.361905 39 H 13.430251 13.002570 10.608938 9.474840 9.309583 40 H 12.390266 11.378768 9.275647 8.418256 7.923448 41 H 9.917767 8.981323 6.849014 5.938955 5.478844 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900252 3.168012 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416465 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058228 3.631790 2.650238 22 C 3.090795 4.137315 4.655359 4.585752 3.876530 23 C 4.717303 5.573243 6.314637 6.618033 6.136129 24 C 4.828347 5.572119 6.005371 6.185090 5.775189 25 C 6.087110 6.657020 6.902170 7.105841 6.843745 26 C 7.162867 7.720475 8.079649 8.393222 8.150242 27 C 8.370651 8.825262 9.051618 9.365667 9.214147 28 C 8.646597 9.002963 9.003523 9.226752 9.159916 29 C 7.790585 8.121021 7.973797 8.082297 8.028718 30 C 6.477357 6.906826 6.855334 6.938451 6.787334 31 C 10.013404 10.298326 10.215755 10.443252 10.444330 32 H 5.561191 6.184727 6.860856 6.453668 5.634475 33 H 5.549157 6.153412 6.028670 4.910527 3.897412 34 H 1.082964 2.109905 3.401139 3.837986 3.432855 35 H 3.303330 2.191872 1.088475 2.162041 3.331266 36 H 3.478289 4.388274 4.375732 3.700083 2.727558 37 H 5.537137 6.335497 7.166599 7.576997 7.139973 38 H 7.215525 7.847091 8.389547 8.767491 8.461539 39 H 9.234942 9.690620 9.989177 10.361339 10.210510 40 H 8.286195 8.528817 8.200485 8.226096 8.248227 41 H 5.925168 6.329722 6.127272 6.074099 5.923738 42 H 4.313665 5.252705 5.269972 4.253005 2.952575 43 H 4.671886 5.866793 6.283199 5.520792 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098634 4.722053 3.021735 2.507080 1.401264 27 C 7.283862 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267449 2.792432 29 C 6.489401 5.518432 4.953963 3.764838 2.422049 30 C 5.127724 4.132240 3.772895 2.485695 1.400650 31 C 8.831538 7.726902 6.621073 5.705512 4.230507 32 H 6.302924 7.329213 9.053115 9.467227 10.897094 33 H 5.004380 6.455928 8.790446 8.600211 9.774269 34 H 2.961720 3.061180 4.264148 4.677280 6.023762 35 H 4.871055 5.274413 6.687663 6.291456 7.003188 36 H 1.085495 2.131791 4.486835 3.912323 4.945767 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293844 4.840725 2.721574 2.734505 2.162378 39 H 8.228644 6.868904 5.067111 4.654258 3.406319 40 H 6.951826 6.156562 5.897189 4.634958 3.406515 41 H 4.471687 3.734284 4.039991 2.676527 2.147024 42 H 2.751395 4.143531 6.477889 6.199788 7.344964 43 H 3.084928 4.113278 6.090405 6.132860 7.408637 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919754 13.240226 13.622343 12.748777 11.372906 33 H 11.053145 12.175986 12.160685 11.019275 9.770203 34 H 6.953207 8.232112 8.680489 7.968014 6.638338 35 H 8.128455 8.984313 8.856086 7.845366 6.853600 36 H 6.264982 7.329791 7.313120 6.227923 4.937231 37 H 2.911320 4.245369 5.282066 5.311284 4.313313 38 H 1.084556 2.133318 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604389 9.719736 9.744406 8.660251 7.392386 43 H 8.499656 9.715716 9.968788 9.065214 7.750986 31 32 33 34 35 31 C 0.000000 32 H 15.035614 0.000000 33 H 13.451329 4.168234 0.000000 34 H 10.077247 5.535130 6.123594 0.000000 35 H 9.982379 7.894464 7.019756 4.186019 0.000000 36 H 8.632461 6.869215 4.860575 3.972651 5.117557 37 H 6.624295 9.746871 9.768083 4.956046 7.481313 38 H 4.586826 11.772938 11.264011 6.845271 8.501747 39 H 2.673777 14.053725 13.154561 9.015623 9.904645 40 H 2.673985 13.224181 11.203530 8.584172 8.006954 41 H 4.600515 10.744664 8.888635 6.237875 6.164607 42 H 11.052889 5.194037 2.567932 4.798252 6.240313 43 H 11.330574 4.807524 3.518185 4.757832 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614245 2.249139 0.000000 39 H 8.328845 4.697404 2.460372 0.000000 40 H 6.550582 6.333416 4.958905 4.301268 0.000000 41 H 4.134815 4.787088 4.295933 4.958191 2.483075 42 H 2.486738 7.484862 8.832344 10.686569 8.928395 43 H 3.237848 6.969141 8.527057 10.583011 9.506584 41 42 43 41 H 0.000000 42 H 6.577329 0.000000 43 H 7.126958 1.780559 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): 0.3272165 0.0637437 0.0618389 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 2865.8972382288 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000083 -0.000046 0.000031 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1945 16. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2494 1723. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000054 -0.000000253 -0.000000996 2 9 -0.000000184 0.000001452 0.000000317 3 9 -0.000000150 0.000001356 0.000000902 4 8 -0.000000113 0.000000912 -0.000001137 5 1 -0.000000247 0.000001359 -0.000000996 6 7 -0.000000317 0.000002756 -0.000000438 7 7 -0.000000180 0.000002185 -0.000000963 8 7 -0.000000263 0.000001834 -0.000000312 9 7 0.000000027 -0.000000792 -0.000000017 10 7 0.000000485 -0.000003936 0.000000943 11 6 -0.000000472 0.000002319 -0.000000691 12 6 -0.000000167 0.000001997 0.000000272 13 6 -0.000000223 0.000001041 -0.000000282 14 6 0.000000008 0.000001107 -0.000000474 15 6 -0.000000035 0.000000520 0.000000190 16 6 -0.000000258 0.000001240 0.000000057 17 6 -0.000000065 0.000001261 0.000000476 18 6 -0.000000014 0.000001245 0.000001145 19 6 -0.000000186 0.000001306 0.000001107 20 6 0.000000036 0.000001295 0.000000824 21 6 -0.000000058 0.000000255 0.000000015 22 6 -0.000000019 -0.000000139 -0.000000305 23 6 0.000000064 -0.000000708 -0.000000988 24 6 0.000000120 -0.000001136 -0.000000188 25 6 0.000000189 -0.000001682 -0.000000046 26 6 0.000000346 -0.000002091 -0.000000577 27 6 0.000000295 -0.000002578 -0.000000027 28 6 0.000000347 -0.000002996 0.000000324 29 6 0.000000264 -0.000002366 0.000000919 30 6 0.000000155 -0.000002098 0.000000459 31 6 0.000000394 -0.000003370 0.000000878 32 1 -0.000000335 0.000002982 -0.000001073 33 1 -0.000000234 0.000002032 0.000000387 34 1 -0.000000119 0.000001028 -0.000000468 35 1 -0.000000038 0.000001176 0.000001504 36 1 0.000000043 0.000000108 0.000000284 37 1 0.000000050 -0.000001110 -0.000001214 38 1 0.000000190 -0.000002092 -0.000000859 39 1 0.000000323 -0.000003075 -0.000000400 40 1 0.000000343 -0.000002546 0.000001284 41 1 0.000000226 -0.000001491 0.000000792 42 1 -0.000000123 0.000000890 0.000000115 43 1 -0.000000048 0.000000803 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003936 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000049 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 29 68 DE= -1.14D-11 DEPred=-6.32D-11 R= 1.80D-01 Trust test= 1.80D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00037 0.00178 0.00238 0.00525 0.00898 Eigenvalues --- 0.01126 0.01469 0.01546 0.01685 0.01796 Eigenvalues --- 0.01832 0.01890 0.01931 0.02066 0.02081 Eigenvalues --- 0.02111 0.02145 0.02152 0.02179 0.02186 Eigenvalues --- 0.02203 0.02209 0.02228 0.02242 0.02361 Eigenvalues --- 0.02480 0.02514 0.02555 0.02580 0.02707 Eigenvalues --- 0.03028 0.03612 0.04509 0.05259 0.05689 Eigenvalues --- 0.05878 0.05971 0.06698 0.06813 0.07316 Eigenvalues --- 0.08111 0.08416 0.09124 0.10367 0.12538 Eigenvalues --- 0.13057 0.14273 0.15357 0.15829 0.15931 Eigenvalues --- 0.15985 0.15993 0.16002 0.16007 0.16075 Eigenvalues --- 0.16384 0.16991 0.19025 0.19877 0.20987 Eigenvalues --- 0.22007 0.22297 0.22588 0.22889 0.23849 Eigenvalues --- 0.23978 0.24301 0.24489 0.24765 0.24980 Eigenvalues --- 0.25179 0.25860 0.26068 0.27801 0.28706 Eigenvalues --- 0.29825 0.30155 0.30492 0.32366 0.32892 Eigenvalues --- 0.33182 0.33531 0.34329 0.34754 0.34975 Eigenvalues --- 0.35049 0.35263 0.35300 0.35385 0.35433 Eigenvalues --- 0.35463 0.35476 0.35560 0.35720 0.35954 Eigenvalues --- 0.36113 0.36470 0.38925 0.40567 0.42492 Eigenvalues --- 0.42539 0.44333 0.45684 0.45815 0.46017 Eigenvalues --- 0.46571 0.47662 0.47955 0.48865 0.50202 Eigenvalues --- 0.51035 0.51905 0.51957 0.52728 0.54175 Eigenvalues --- 0.54837 0.56538 0.56861 0.58608 0.61380 Eigenvalues --- 0.64540 0.68456 1.29768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.29105845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.34323 0.65677 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 0.00000 2.74913 R13 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0.00000 -0.00089 D109 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.997662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618139 5.312581 7.284435 2 9 0 -1.113995 7.942134 3.832636 3 9 0 3.890601 9.618380 3.870332 4 8 0 3.106225 5.627726 4.901541 5 1 0 3.255434 5.388006 3.965261 6 7 0 5.272896 7.439839 0.955617 7 7 0 4.363234 6.039337 2.465090 8 7 0 4.956398 7.080645 3.087584 9 7 0 2.048755 7.544103 8.478212 10 7 0 -0.372955 9.400907 15.457647 11 6 0 4.576186 6.301043 1.187993 12 6 0 5.490152 7.904709 2.173828 13 6 0 4.935432 7.172733 4.539293 14 6 0 3.532503 6.929896 5.061230 15 6 0 2.417090 8.010124 4.922028 16 6 0 1.059377 7.519468 4.584775 17 6 0 0.115837 8.375082 4.148265 18 6 0 0.349410 9.805990 4.257572 19 6 0 1.638415 10.186031 4.202729 20 6 0 2.662353 9.349263 4.360363 21 6 0 3.065477 7.581999 6.293761 22 6 0 2.282577 6.923114 7.359870 23 6 0 0.985124 5.532048 8.862344 24 6 0 1.313425 6.768395 9.347574 25 6 0 0.950696 7.317982 10.667572 26 6 0 0.329370 6.523592 11.640423 27 6 0 -0.014659 7.054609 12.873217 28 6 0 0.265956 8.398122 13.149930 29 6 0 0.891178 9.200916 12.189853 30 6 0 1.229497 8.659367 10.958741 31 6 0 -0.087956 8.953651 14.428287 32 1 0 4.216036 5.648230 0.406187 33 1 0 6.011141 8.812954 2.439975 34 1 0 0.827469 6.468513 4.705286 35 1 0 -0.477378 10.443505 4.565426 36 1 0 3.693278 8.374086 6.689694 37 1 0 0.411241 4.748232 9.334516 38 1 0 0.117382 5.478754 11.441332 39 1 0 -0.494725 6.436557 13.623389 40 1 0 1.106718 10.240154 12.411394 41 1 0 1.713404 9.271417 10.207047 42 1 0 5.320197 8.149253 4.822489 43 1 0 5.578067 6.392553 4.956261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127770 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826994 4.930446 4.195707 0.000000 5 H 3.701803 5.062911 4.278844 0.977932 0.000000 6 N 7.611597 7.022957 3.892601 4.852684 4.163908 7 N 5.593729 5.957421 3.873969 2.772326 1.975339 8 N 5.646555 6.176321 2.861594 2.970616 2.555116 9 N 2.567143 5.634074 5.378436 4.193246 5.145052 10 N 9.353088 11.739593 12.348728 11.737673 12.702107 11 C 6.847898 6.485790 4.320844 4.050257 3.207996 12 C 6.915918 6.809391 2.893676 4.278806 3.812740 13 C 4.690458 6.138967 2.742330 2.421625 2.517371 14 C 3.350095 4.911620 2.962164 1.379442 1.911894 15 C 3.673694 3.695938 2.421526 2.480150 2.914399 16 C 3.531392 2.338355 3.596066 2.805105 3.122434 17 C 4.633722 1.341475 3.983952 4.130110 4.337416 18 C 5.564377 2.407506 3.567238 5.047040 5.296131 19 C 5.766093 3.570407 2.346286 4.839519 5.068746 20 C 5.092679 4.064396 1.349499 3.786784 4.024849 21 C 2.868184 4.863623 3.271190 2.399817 3.204935 22 C 1.743842 5.001648 4.693301 2.898242 3.850504 23 C 1.714255 5.959260 7.075316 4.494016 5.399675 24 C 2.543381 6.138776 6.690623 4.927724 5.886100 25 C 3.989076 7.167208 7.754827 6.383602 7.345584 26 C 4.701287 8.065798 9.090346 7.343434 8.292136 27 C 6.077431 9.150319 10.142776 8.678912 9.634457 28 C 6.764096 9.429961 10.036833 9.153040 10.117111 29 C 6.301646 8.686099 8.853544 8.413893 9.368666 30 C 4.985232 7.535765 7.631955 7.028700 7.982167 31 C 8.197729 10.693163 11.302265 10.584113 11.548463 32 H 7.360164 6.738826 5.279043 4.630368 3.695602 33 H 7.417537 7.312003 2.681664 4.964224 4.653029 34 H 2.934850 2.588892 4.472314 2.436835 2.758650 35 H 6.173377 2.683118 4.499247 6.012230 6.312856 36 H 3.746029 5.608854 3.088043 3.329357 4.065823 37 H 2.444980 6.542021 8.104418 5.261911 6.109636 38 H 4.422632 8.091773 9.417735 7.191956 8.108468 39 H 6.775681 9.925175 11.156935 9.470569 10.413578 40 H 7.129392 9.154646 9.004796 9.037168 9.974843 41 H 4.921699 7.098894 6.709287 6.585198 7.511234 42 H 5.273814 6.513182 2.260239 3.356490 3.552826 43 H 4.718873 6.960419 3.799046 2.588042 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185071 6.616552 6.142316 0.000000 10 N 15.685353 14.231591 13.667629 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815395 15.418372 12 C 1.321871 2.198724 1.341240 7.191558 14.597072 13 C 3.609427 2.431936 1.454778 4.897540 12.343184 14 C 4.488326 2.867604 2.438336 3.775516 11.377346 15 C 4.920698 3.702434 3.267599 3.605453 10.987170 16 C 5.561553 4.195155 4.197728 4.017254 11.127028 17 C 6.137014 5.131195 5.121684 4.814056 11.366325 18 C 6.382969 5.788908 5.479117 5.081112 11.230653 19 C 5.594172 5.257290 4.679315 5.042610 11.460157 20 C 4.696076 4.176202 3.468319 4.537817 11.505019 21 C 5.778295 4.326974 3.755864 2.409768 9.955302 22 C 7.086852 5.391574 5.042476 1.300380 8.874982 23 C 9.194618 7.252160 7.177536 2.308080 7.765981 24 C 9.303397 7.563164 7.249568 1.377761 6.863454 25 C 10.631008 8.975581 8.576608 2.459708 5.388455 26 C 11.808600 10.034605 9.740162 3.741298 4.831501 27 C 13.043613 11.336923 10.975915 4.879893 3.508956 28 C 13.216998 11.684064 11.179750 5.072738 2.596025 29 C 12.186423 10.799156 10.191804 4.226262 3.509488 30 C 10.858123 9.424806 8.850835 2.840427 4.833000 31 C 14.578861 13.092914 12.552498 6.477326 1.157949 32 H 2.151439 2.100884 3.128871 8.570240 16.176769 33 H 2.152619 3.226326 2.129031 7.332856 14.510760 34 H 5.896212 4.207649 4.476575 4.108942 11.209515 35 H 7.424175 6.873109 6.558870 5.486144 10.942504 36 H 6.020603 4.873107 4.030343 2.567513 9.719342 37 H 10.054173 8.029584 8.069868 3.351359 7.730141 38 H 11.848012 9.945573 9.786074 4.095846 5.635114 39 H 13.955088 12.176419 11.879932 5.845409 3.488080 40 H 12.507343 11.277442 10.570523 4.860663 3.489044 41 H 10.080359 8.798059 8.124239 2.466769 5.651412 42 H 3.931693 3.305276 2.069823 4.942959 12.127869 43 H 4.146697 2.794014 2.086120 5.117250 12.439613 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060381 3.622118 1.516442 0.000000 15 C 4.639576 4.124006 2.681372 1.558979 0.000000 16 C 5.038912 5.058937 3.891799 2.586688 1.482520 17 C 5.741042 5.744816 4.982674 3.820428 2.455130 18 C 6.290676 5.863795 5.295754 4.364615 2.818144 19 C 5.728199 4.914952 4.479237 3.863549 2.420392 20 C 4.797743 3.855402 3.152172 2.664904 1.472724 21 C 5.476492 4.791351 2.596611 1.470539 1.576499 22 C 6.613598 6.176334 3.880155 2.616507 2.672594 23 C 8.507805 8.406013 6.081575 4.784516 4.870059 24 C 8.800158 8.378478 6.033406 4.829403 4.727095 25 C 10.200037 9.648554 7.311294 6.184449 5.969979 26 C 11.284426 10.870031 8.489007 7.328774 7.190632 27 C 12.577288 12.062444 9.693897 8.580504 8.369457 28 C 12.886573 12.165957 9.871609 8.846078 8.513301 29 C 11.959493 11.097364 8.888227 7.934192 7.521149 30 C 10.593844 9.792722 7.559984 6.563196 6.186583 31 C 14.286215 13.505086 11.233801 10.244270 9.875954 32 H 1.080321 3.136817 4.463654 4.876403 5.404402 33 H 3.152182 1.080358 2.873084 4.069463 4.440982 34 H 5.143178 5.496504 4.171192 2.767089 2.224958 35 H 7.355647 6.912065 6.324330 5.354476 3.798217 36 H 5.945229 4.882840 2.758699 2.182528 2.210378 37 H 9.280292 9.329209 7.024292 5.723889 5.842381 38 H 11.211068 10.983558 8.586111 7.380689 7.361916 39 H 13.430249 13.002564 10.608928 9.474836 9.309590 40 H 12.390259 11.378777 9.275672 8.418263 7.923428 41 H 9.917761 8.981333 6.849042 5.938963 5.478820 42 H 4.144755 2.665351 1.087123 2.177080 2.908143 43 H 3.900255 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346434 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058229 3.631791 2.650237 22 C 3.090794 4.137315 4.655358 4.585751 3.876528 23 C 4.717304 5.573244 6.314637 6.618033 6.136127 24 C 4.828344 5.572115 6.005366 6.185085 5.775185 25 C 6.087103 6.657012 6.902161 7.105832 6.843738 26 C 7.162880 7.720495 8.079667 8.393232 8.150245 27 C 8.370658 8.825274 9.051628 9.365672 9.214147 28 C 8.646585 9.002946 9.003504 9.226737 9.159906 29 C 7.790556 8.120978 7.973751 8.082262 8.028697 30 C 6.477327 6.906782 6.855287 6.938416 6.787314 31 C 10.013390 10.298306 10.215733 10.443235 10.444319 32 H 5.561171 6.184698 6.860826 6.453642 5.634455 33 H 5.549165 6.153421 6.028679 4.910537 3.897422 34 H 1.082964 2.109905 3.401139 3.837986 3.432855 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375731 3.700081 2.727555 37 H 5.537136 6.335495 7.166596 7.576995 7.139971 38 H 7.215556 7.847136 8.389589 8.767518 8.461550 39 H 9.234959 9.690647 9.989202 10.361355 10.210516 40 H 8.286153 8.528753 8.200415 8.226044 8.248198 41 H 5.925118 6.329651 6.127193 6.074042 5.923705 42 H 4.313667 5.252708 5.269975 4.253009 2.952578 43 H 4.671884 5.866791 6.283198 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098631 4.722051 3.021737 2.507080 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127727 4.132242 3.772893 2.485695 1.400650 31 C 8.831538 7.726902 6.621071 5.705511 4.230507 32 H 6.302918 7.329209 9.053115 9.467223 10.897088 33 H 5.004383 6.455931 8.790450 8.600214 9.774272 34 H 2.961721 3.061179 4.264148 4.677277 6.023756 35 H 4.871055 5.274412 6.687663 6.291451 7.003176 36 H 1.085495 2.131791 4.486835 3.912323 4.945768 37 H 4.931673 3.482992 1.080118 2.212502 2.944769 38 H 6.293837 4.840720 2.721579 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951830 6.156565 5.897185 4.634958 3.406515 41 H 4.471693 3.734288 4.039987 2.676527 2.147024 42 H 2.751396 4.143532 6.477889 6.199789 7.344967 43 H 3.084931 4.113282 6.090409 6.132867 7.408647 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386856 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919752 13.240223 13.622335 12.748766 11.372896 33 H 11.053141 12.175983 12.160689 11.019285 9.770214 34 H 6.953219 8.232119 8.680478 7.967987 6.638311 35 H 8.128477 8.984326 8.856063 7.845308 6.853543 36 H 6.264976 7.329786 7.313123 6.227934 4.937243 37 H 2.911324 4.245370 5.282062 5.311278 4.313308 38 H 1.084556 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408436 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393863 2.147683 1.083428 42 H 8.604380 9.719730 9.744412 8.660269 7.392404 43 H 8.499648 9.715714 9.968804 9.065246 7.751018 31 32 33 34 35 31 C 0.000000 32 H 15.035605 0.000000 33 H 13.451334 4.168234 0.000000 34 H 10.077235 5.535115 6.123601 0.000000 35 H 9.982352 7.894432 7.019766 4.186018 0.000000 36 H 8.632464 6.869209 4.860576 3.972651 5.117556 37 H 6.624292 9.746872 9.768087 4.956045 7.481310 38 H 4.586826 11.772939 11.264000 6.845302 8.501799 39 H 2.673777 14.053724 13.154554 9.015641 9.904677 40 H 2.673985 13.224167 11.203546 8.584134 8.006867 41 H 4.600514 10.744650 8.888652 6.237831 6.164512 42 H 11.052897 5.194036 2.567932 4.798253 6.240317 43 H 11.330592 4.807527 3.518180 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614230 2.249152 0.000000 39 H 8.328836 4.697408 2.460373 0.000000 40 H 6.550599 6.333409 4.958905 4.301268 0.000000 41 H 4.134837 4.787081 4.295933 4.958191 2.483075 42 H 2.486739 7.484864 8.832323 10.686557 8.928423 43 H 3.237854 6.969146 8.527031 10.582998 9.506629 41 42 43 41 H 0.000000 42 H 6.577361 0.000000 43 H 7.127008 1.780559 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): 0.3272173 0.0637437 0.0618389 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 2865.8979238821 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000022 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2777 1325. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3418 2676. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000052 -0.000000244 -0.000000987 2 9 -0.000000208 0.000001453 0.000000314 3 9 -0.000000153 0.000001362 0.000000899 4 8 -0.000000133 0.000001105 -0.000001070 5 1 -0.000000188 0.000001310 -0.000001091 6 7 -0.000000328 0.000002728 -0.000000344 7 7 -0.000000181 0.000002200 -0.000000986 8 7 -0.000000178 0.000001807 -0.000000256 9 7 -0.000000009 -0.000000832 -0.000000117 10 7 0.000000508 -0.000003965 0.000000911 11 6 -0.000000486 0.000002290 -0.000000663 12 6 -0.000000206 0.000002016 0.000000197 13 6 -0.000000264 0.000001091 -0.000000357 14 6 -0.000000004 0.000000725 -0.000000469 15 6 0.000000074 0.000000779 0.000000392 16 6 -0.000000330 0.000001189 0.000000013 17 6 -0.000000003 0.000001244 0.000000503 18 6 0.000000070 0.000001317 0.000001135 19 6 -0.000000241 0.000001213 0.000001151 20 6 -0.000000035 0.000001323 0.000000754 21 6 -0.000000143 0.000000329 -0.000000148 22 6 0.000000027 -0.000000099 -0.000000207 23 6 0.000000073 -0.000000714 -0.000001005 24 6 0.000000129 -0.000001132 -0.000000194 25 6 0.000000186 -0.000001676 -0.000000056 26 6 0.000000324 -0.000002075 -0.000000544 27 6 0.000000302 -0.000002529 -0.000000062 28 6 0.000000351 -0.000002997 0.000000381 29 6 0.000000254 -0.000002426 0.000000942 30 6 0.000000166 -0.000002084 0.000000458 31 6 0.000000367 -0.000003344 0.000000876 32 1 -0.000000345 0.000002985 -0.000001096 33 1 -0.000000214 0.000002053 0.000000386 34 1 -0.000000127 0.000001007 -0.000000467 35 1 -0.000000042 0.000001169 0.000001485 36 1 0.000000040 0.000000084 0.000000321 37 1 0.000000055 -0.000001121 -0.000001195 38 1 0.000000179 -0.000002104 -0.000000874 39 1 0.000000306 -0.000003068 -0.000000406 40 1 0.000000365 -0.000002548 0.000001299 41 1 0.000000257 -0.000001508 0.000000788 42 1 -0.000000125 0.000000903 0.000000126 43 1 -0.000000037 0.000000783 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003965 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000051 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 29 69 DE= -5.55D-11 DEPred=-5.00D-12 R= 1.11D+01 Trust test= 1.11D+01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 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 0 1 0 Eigenvalues --- 0.00041 0.00183 0.00261 0.00508 0.00870 Eigenvalues --- 0.01168 0.01451 0.01548 0.01686 0.01795 Eigenvalues --- 0.01828 0.01890 0.01931 0.02061 0.02081 Eigenvalues --- 0.02109 0.02145 0.02152 0.02181 0.02186 Eigenvalues --- 0.02201 0.02208 0.02227 0.02240 0.02368 Eigenvalues --- 0.02484 0.02514 0.02557 0.02578 0.02687 Eigenvalues --- 0.03009 0.03626 0.04487 0.05281 0.05697 Eigenvalues --- 0.05861 0.05994 0.06706 0.06800 0.07344 Eigenvalues --- 0.08106 0.08450 0.09145 0.10300 0.12570 Eigenvalues --- 0.13061 0.14397 0.15281 0.15819 0.15923 Eigenvalues --- 0.15988 0.15993 0.16002 0.16007 0.16081 Eigenvalues --- 0.16355 0.17035 0.19011 0.19978 0.20993 Eigenvalues --- 0.22005 0.22269 0.22707 0.22870 0.23863 Eigenvalues --- 0.24012 0.24354 0.24501 0.24777 0.24980 Eigenvalues --- 0.25182 0.25860 0.26141 0.27790 0.28745 Eigenvalues --- 0.29843 0.30347 0.30664 0.32377 0.32870 Eigenvalues --- 0.32956 0.33462 0.34339 0.34715 0.34976 Eigenvalues --- 0.35041 0.35267 0.35302 0.35379 0.35430 Eigenvalues --- 0.35440 0.35471 0.35574 0.35722 0.35955 Eigenvalues --- 0.36112 0.36314 0.39142 0.40603 0.42500 Eigenvalues --- 0.42563 0.44263 0.45769 0.45897 0.46381 Eigenvalues --- 0.46578 0.47811 0.48008 0.49044 0.50144 Eigenvalues --- 0.51097 0.51868 0.52003 0.52742 0.54162 Eigenvalues --- 0.54980 0.56438 0.56887 0.58623 0.61209 Eigenvalues --- 0.64536 0.68408 1.29761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.68218348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.51741 0.48259 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.375827D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618121 5.312592 7.284428 2 9 0 -1.114004 7.942115 3.832615 3 9 0 3.890583 9.618385 3.870318 4 8 0 3.106224 5.627733 4.901541 5 1 0 3.255447 5.388009 3.965264 6 7 0 5.272918 7.439828 0.955625 7 7 0 4.363260 6.039329 2.465102 8 7 0 4.956404 7.080650 3.087592 9 7 0 2.048744 7.544110 8.478210 10 7 0 -0.372916 9.400892 15.457669 11 6 0 4.576221 6.301024 1.188005 12 6 0 5.490157 7.904712 2.173833 13 6 0 4.935426 7.172749 4.539300 14 6 0 3.532495 6.929906 5.061229 15 6 0 2.417078 8.010127 4.922020 16 6 0 1.059368 7.519463 4.584764 17 6 0 0.115825 8.375070 4.148248 18 6 0 0.349391 9.805981 4.257550 19 6 0 1.638394 10.186026 4.202708 20 6 0 2.662336 9.349266 4.360350 21 6 0 3.065461 7.582011 6.293757 22 6 0 2.282562 6.923124 7.359866 23 6 0 0.985110 5.532057 8.862339 24 6 0 1.313415 6.768401 9.347572 25 6 0 0.950694 7.317984 10.667574 26 6 0 0.329343 6.523600 11.640414 27 6 0 -0.014676 7.054613 12.873213 28 6 0 0.265974 8.398115 13.149942 29 6 0 0.891220 9.200903 12.189875 30 6 0 1.229529 8.659358 10.958759 31 6 0 -0.087926 8.953640 14.428304 32 1 0 4.216088 5.648200 0.406201 33 1 0 6.011130 8.812967 2.439978 34 1 0 0.827465 6.468507 4.705276 35 1 0 -0.477401 10.443493 4.565400 36 1 0 3.693258 8.374101 6.689690 37 1 0 0.411229 4.748239 9.334511 38 1 0 0.117327 5.478770 11.441311 39 1 0 -0.494762 6.436566 13.623376 40 1 0 1.106788 10.240133 12.411428 41 1 0 1.713455 9.271404 10.207073 42 1 0 5.320181 8.149274 4.822492 43 1 0 5.578065 6.392577 4.956278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127758 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826997 4.930445 4.195705 0.000000 5 H 3.701807 5.062920 4.278843 0.977932 0.000000 6 N 7.611598 7.022973 3.892609 4.852680 4.163902 7 N 5.593732 5.957441 3.873977 2.772325 1.975336 8 N 5.646556 6.176328 2.861597 2.970613 2.555112 9 N 2.567143 5.634086 5.378443 4.193247 5.145055 10 N 9.353089 11.739638 12.348742 11.737673 12.702111 11 C 6.847900 6.485815 4.320855 4.050255 3.207991 12 C 6.915918 6.809397 2.893678 4.278803 3.812734 13 C 4.690460 6.138968 2.742330 2.421626 2.517368 14 C 3.350096 4.911620 2.962165 1.379442 1.911895 15 C 3.673690 3.695939 2.421526 2.480150 2.914404 16 C 3.531384 2.338355 3.596065 2.805104 3.122442 17 C 4.633713 1.341475 3.983952 4.130108 4.337424 18 C 5.564369 2.407507 3.567238 5.047039 5.296138 19 C 5.766088 3.570406 2.346286 4.839517 5.068749 20 C 5.092676 4.064397 1.349499 3.786783 4.024852 21 C 2.868184 4.863622 3.271193 2.399818 3.204937 22 C 1.743842 5.001649 4.693305 2.898244 3.850508 23 C 1.714255 5.959260 7.075319 4.494018 5.399679 24 C 2.543381 6.138787 6.690629 4.927725 5.886104 25 C 3.989076 7.167229 7.754836 6.383603 7.345587 26 C 4.701287 8.065801 9.090353 7.343436 8.292140 27 C 6.077431 9.150332 10.142785 8.678914 9.634460 28 C 6.764096 9.429997 10.036846 9.153040 10.117114 29 C 6.301647 8.686153 8.853559 8.413893 9.368669 30 C 4.985233 7.535814 7.631968 7.028699 7.982170 31 C 8.197730 10.693205 11.302278 10.584113 11.548466 32 H 7.360168 6.738860 5.279056 4.630367 3.695600 33 H 7.417536 7.312001 2.681658 4.964220 4.653023 34 H 2.934842 2.588891 4.472313 2.436834 2.758658 35 H 6.173367 2.683120 4.499247 6.012229 6.312863 36 H 3.746030 5.608855 3.088048 3.329357 4.065824 37 H 2.444979 6.542021 8.104421 5.261913 6.109640 38 H 4.422632 8.091754 9.417739 7.191960 8.108472 39 H 6.775681 9.925177 11.156943 9.470571 10.413581 40 H 7.129393 9.154716 9.004812 9.037166 9.974845 41 H 4.921700 7.098961 6.709303 6.585196 7.511237 42 H 5.273816 6.513179 2.260237 3.356490 3.552823 43 H 4.718877 6.960422 3.799046 2.588046 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185075 6.616556 6.142315 0.000000 10 N 15.685360 14.231593 13.667625 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815401 15.418380 12 C 1.321871 2.198724 1.341240 7.191558 14.597070 13 C 3.609427 2.431936 1.454778 4.897535 12.343171 14 C 4.488327 2.867607 2.438336 3.775516 11.377345 15 C 4.920707 3.702447 3.267603 3.605458 10.987183 16 C 5.561565 4.195172 4.197734 4.017262 11.127051 17 C 6.137030 5.131215 5.121691 4.814067 11.366362 18 C 6.382987 5.788928 5.479124 5.081125 11.230693 19 C 5.594187 5.257307 4.679320 5.042621 11.460190 20 C 4.696088 4.176217 3.468325 4.537825 11.505039 21 C 5.778299 4.326979 3.755865 2.409768 9.955302 22 C 7.086855 5.391577 5.042476 1.300380 8.874982 23 C 9.194620 7.252162 7.177536 2.308080 7.765983 24 C 9.303401 7.563167 7.249567 1.377761 6.863454 25 C 10.631012 8.975584 8.576605 2.459708 5.388456 26 C 11.808604 10.034607 9.740162 3.741299 4.831502 27 C 13.043617 11.336926 10.975914 4.879893 3.508956 28 C 13.217003 11.684067 11.179746 5.072738 2.596025 29 C 12.186429 10.799158 10.191798 4.226261 3.509489 30 C 10.858128 9.424809 8.850829 2.840425 4.833001 31 C 14.578867 13.092916 12.552494 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570250 16.176784 33 H 2.152620 3.226325 2.129031 7.332854 14.510754 34 H 5.896220 4.207662 4.476579 4.108950 11.209538 35 H 7.424194 6.873129 6.558877 5.486156 10.942552 36 H 6.020607 4.873111 4.030343 2.567511 9.719337 37 H 10.054174 8.029585 8.069867 3.351358 7.730143 38 H 11.848016 9.945577 9.786077 4.095848 5.635114 39 H 13.955092 12.176421 11.879932 5.845410 3.488080 40 H 12.507349 11.277444 10.570515 4.860661 3.489045 41 H 10.080365 8.798062 8.124231 2.466765 5.651413 42 H 3.931694 3.305277 2.069824 4.942954 12.127855 43 H 4.146695 2.794010 2.086120 5.117239 12.439587 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060384 3.622118 1.516442 0.000000 15 C 4.639591 4.124010 2.681372 1.558979 0.000000 16 C 5.038930 5.058941 3.891799 2.586688 1.482521 17 C 5.741066 5.744823 4.982675 3.820428 2.455131 18 C 6.290701 5.863802 5.295754 4.364615 2.818145 19 C 5.728220 4.914957 4.479236 3.863548 2.420392 20 C 4.797760 3.855406 3.152172 2.664904 1.472724 21 C 5.476498 4.791352 2.596610 1.470540 1.576498 22 C 6.613603 6.176335 3.880153 2.616507 2.672595 23 C 8.507808 8.406013 6.081573 4.784516 4.870060 24 C 8.800164 8.378478 6.033402 4.829404 4.727099 25 C 10.200043 9.648554 7.311287 6.184449 5.969986 26 C 11.284430 10.870033 8.489005 7.328775 7.190634 27 C 12.577294 12.062444 9.693893 8.580505 8.369462 28 C 12.886580 12.165956 9.871598 8.846077 8.513312 29 C 11.959502 11.097361 8.888211 7.934189 7.521164 30 C 10.593853 9.792719 7.559968 6.563194 6.186597 31 C 14.286223 13.505084 11.233789 10.244269 9.875965 32 H 1.080321 3.136817 4.463654 4.876408 5.404421 33 H 3.152183 1.080358 2.873084 4.069460 4.440979 34 H 5.143191 5.496506 4.171192 2.767088 2.224958 35 H 7.355674 6.912072 6.324329 5.354475 3.798217 36 H 5.945235 4.882841 2.758696 2.182529 2.210378 37 H 9.280295 9.329209 7.024290 5.723890 5.842382 38 H 11.211072 10.983562 8.586116 7.380692 7.361914 39 H 13.430253 13.002566 10.608927 9.474838 9.309592 40 H 12.390269 11.378772 9.275651 8.418259 7.923447 41 H 9.917771 8.981329 6.849022 5.938959 5.478840 42 H 4.144756 2.665351 1.087123 2.177079 2.908140 43 H 3.900252 3.168009 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732627 4.058228 3.631791 2.650238 22 C 3.090795 4.137316 4.655360 4.585753 3.876531 23 C 4.717303 5.573243 6.314637 6.618035 6.136129 24 C 4.828351 5.572125 6.005377 6.185095 5.775192 25 C 6.087116 6.657030 6.902180 7.105849 6.843749 26 C 7.162882 7.720498 8.079672 8.393239 8.150250 27 C 8.370665 8.825284 9.051641 9.365684 9.214155 28 C 8.646605 9.002975 9.003536 9.226763 9.159922 29 C 7.790586 8.121022 7.973799 8.082300 8.028719 30 C 6.477355 6.906823 6.855332 6.938452 6.787335 31 C 10.013412 10.298340 10.215770 10.443265 10.444337 32 H 5.561195 6.184731 6.860859 6.453669 5.634477 33 H 5.549162 6.153418 6.028676 4.910533 3.897418 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375732 3.700085 2.727559 37 H 5.537136 6.335495 7.166597 7.576996 7.139973 38 H 7.215546 7.847122 8.389578 8.767513 8.461550 39 H 9.234961 9.690649 9.989206 10.361361 10.210521 40 H 8.286191 8.528811 8.200479 8.226094 8.248226 41 H 5.925157 6.329707 6.127256 6.074090 5.923733 42 H 4.313665 5.252705 5.269971 4.253005 2.952574 43 H 4.671886 5.866793 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098632 4.722052 3.021736 2.507080 1.401264 27 C 7.283861 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267448 2.792432 29 C 6.489402 5.518432 4.953962 3.764837 2.422049 30 C 5.127725 4.132241 3.772894 2.485695 1.400650 31 C 8.831538 7.726903 6.621072 5.705511 4.230507 32 H 6.302927 7.329216 9.053120 9.467232 10.897098 33 H 5.004381 6.455929 8.790448 8.600211 9.774268 34 H 2.961720 3.061181 4.264148 4.677285 6.023768 35 H 4.871053 5.274412 6.687662 6.291461 7.003198 36 H 1.085495 2.131791 4.486834 3.912322 4.945765 37 H 4.931673 3.482992 1.080118 2.212501 2.944770 38 H 6.293840 4.840723 2.721577 2.734505 2.162378 39 H 8.228642 6.868903 5.067112 4.654258 3.406319 40 H 6.951828 6.156563 5.897187 4.634957 3.406515 41 H 4.471690 3.734286 4.039989 2.676527 2.147024 42 H 2.751394 4.143530 6.477888 6.199785 7.344960 43 H 3.084928 4.113278 6.090406 6.132858 7.408633 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919759 13.240232 13.622348 12.748781 11.372910 33 H 11.053141 12.175982 12.160684 11.019277 9.770206 34 H 6.953222 8.232126 8.680497 7.968015 6.638337 35 H 8.128481 8.984340 8.856101 7.845366 6.853596 36 H 6.264977 7.329786 7.313118 6.227925 4.937234 37 H 2.911322 4.245370 5.282064 5.311281 4.313310 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604379 9.719726 9.744401 8.660251 7.392387 43 H 8.499642 9.715703 9.968782 9.065215 7.750989 31 32 33 34 35 31 C 0.000000 32 H 15.035619 0.000000 33 H 13.451328 4.168234 0.000000 34 H 10.077256 5.535135 6.123598 0.000000 35 H 9.982395 7.894467 7.019762 4.186019 0.000000 36 H 8.632459 6.869216 4.860575 3.972651 5.117556 37 H 6.624294 9.746877 9.768085 4.956046 7.481310 38 H 4.586826 11.772944 11.264004 6.845293 8.501783 39 H 2.673777 14.053731 13.154555 9.015642 9.904680 40 H 2.673985 13.224185 11.203535 8.584169 8.006944 41 H 4.600515 10.744667 8.888641 6.237866 6.164585 42 H 11.052884 5.194038 2.567932 4.798251 6.240311 43 H 11.330568 4.807524 3.518182 4.757832 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614236 2.249146 0.000000 39 H 8.328838 4.697406 2.460372 0.000000 40 H 6.550586 6.333413 4.958905 4.301268 0.000000 41 H 4.134822 4.787084 4.295933 4.958191 2.483075 42 H 2.486736 7.484862 8.832329 10.686556 8.928399 43 H 3.237847 6.969144 8.527037 10.582993 9.506590 41 42 43 41 H 0.000000 42 H 6.577337 0.000000 43 H 7.126970 1.780559 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): 0.3272162 0.0637436 0.0618389 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 2865.8969424469 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000002 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2341 1829. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1794. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2494 1723. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000000 -0.000000115 -0.000001039 2 9 -0.000000111 0.000001529 0.000000356 3 9 -0.000000121 0.000001368 0.000000864 4 8 -0.000000156 0.000000707 -0.000000874 5 1 -0.000000226 0.000001395 -0.000001064 6 7 -0.000000332 0.000002726 -0.000000112 7 7 -0.000000331 0.000001889 -0.000000645 8 7 -0.000000166 0.000001686 -0.000000535 9 7 0.000000116 -0.000000611 0.000000106 10 7 0.000000405 -0.000003835 0.000001059 11 6 -0.000000186 0.000002888 -0.000000790 12 6 -0.000000269 0.000002086 -0.000000182 13 6 -0.000000030 0.000000968 -0.000000367 14 6 -0.000000113 0.000000961 -0.000000399 15 6 -0.000000215 0.000001068 0.000000053 16 6 -0.000000004 0.000001055 0.000000031 17 6 -0.000000227 0.000001323 0.000000430 18 6 -0.000000098 0.000001325 0.000001112 19 6 0.000000171 0.000001088 0.000001320 20 6 -0.000000292 0.000001246 0.000000737 21 6 0.000000005 0.000000227 0.000000054 22 6 -0.000000020 -0.000000365 -0.000000424 23 6 0.000000068 -0.000000937 -0.000000832 24 6 0.000000062 -0.000001174 -0.000000444 25 6 0.000000223 -0.000001709 -0.000000115 26 6 0.000000144 -0.000002231 -0.000000241 27 6 0.000000334 -0.000002647 -0.000000091 28 6 0.000000284 -0.000002756 0.000000634 29 6 0.000000218 -0.000002498 0.000000864 30 6 0.000000259 -0.000001690 0.000000621 31 6 0.000000567 -0.000003674 0.000000353 32 1 -0.000000423 0.000002985 -0.000000948 33 1 -0.000000189 0.000001928 0.000000356 34 1 -0.000000147 0.000001051 -0.000000447 35 1 -0.000000105 0.000001151 0.000001472 36 1 0.000000010 0.000000087 0.000000266 37 1 0.000000086 -0.000001070 -0.000001255 38 1 0.000000229 -0.000002064 -0.000000875 39 1 0.000000369 -0.000003060 -0.000000433 40 1 0.000000302 -0.000002544 0.000001240 41 1 0.000000164 -0.000001527 0.000000799 42 1 -0.000000076 0.000000914 0.000000095 43 1 -0.000000175 0.000000857 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003835 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000071 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 29 70 DE= 3.59D-11 DEPred=-9.38D-12 R=-3.83D+00 Trust test=-3.83D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 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 0 1 0 Eigenvalues --- 0.00038 0.00189 0.00258 0.00552 0.00906 Eigenvalues --- 0.01144 0.01458 0.01544 0.01681 0.01796 Eigenvalues --- 0.01832 0.01891 0.01931 0.02066 0.02081 Eigenvalues --- 0.02107 0.02145 0.02152 0.02181 0.02184 Eigenvalues --- 0.02200 0.02208 0.02228 0.02239 0.02373 Eigenvalues --- 0.02486 0.02514 0.02560 0.02578 0.02701 Eigenvalues --- 0.03018 0.03624 0.04455 0.05255 0.05718 Eigenvalues --- 0.05907 0.05980 0.06687 0.06838 0.07353 Eigenvalues --- 0.08126 0.08391 0.09151 0.10278 0.12488 Eigenvalues --- 0.13075 0.14330 0.15336 0.15817 0.15940 Eigenvalues --- 0.15991 0.15995 0.16003 0.16007 0.16083 Eigenvalues --- 0.16382 0.17038 0.19022 0.19842 0.21052 Eigenvalues --- 0.22006 0.22293 0.22709 0.22868 0.23867 Eigenvalues --- 0.24023 0.24368 0.24498 0.24769 0.24981 Eigenvalues --- 0.25202 0.25873 0.26136 0.27798 0.28792 Eigenvalues --- 0.29820 0.30111 0.30707 0.32447 0.32804 Eigenvalues --- 0.33352 0.33634 0.34331 0.34765 0.34976 Eigenvalues --- 0.35055 0.35265 0.35302 0.35380 0.35430 Eigenvalues --- 0.35450 0.35472 0.35570 0.35726 0.35955 Eigenvalues --- 0.36117 0.36602 0.39483 0.40562 0.42506 Eigenvalues --- 0.42531 0.44186 0.45716 0.45864 0.46501 Eigenvalues --- 0.46578 0.47854 0.48010 0.49042 0.50141 Eigenvalues --- 0.50980 0.51833 0.51947 0.52681 0.54156 Eigenvalues --- 0.54924 0.56403 0.56827 0.58590 0.61417 Eigenvalues --- 0.64549 0.68408 1.29852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.01302949D-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: 0.23497 0.76503 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 -0.00000 0.00000 2.45736 R14 2.60359 0.00000 -0.00000 0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 -0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 0.00000 2.94604 R22 2.77892 0.00000 -0.00000 0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 -0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 0.00000 2.54439 R27 2.04651 0.00000 -0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 -0.00000 0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 -0.00000 0.00000 2.54164 R30 2.05692 0.00000 -0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 0.00000 -0.00000 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D109 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.596631D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618136 5.312584 7.284434 2 9 0 -1.113998 7.942129 3.832631 3 9 0 3.890596 9.618381 3.870328 4 8 0 3.106223 5.627728 4.901540 5 1 0 3.255436 5.388008 3.965260 6 7 0 5.272905 7.439835 0.955619 7 7 0 4.363238 6.039337 2.465093 8 7 0 4.956399 7.080646 3.087586 9 7 0 2.048752 7.544105 8.478211 10 7 0 -0.372947 9.400903 15.457652 11 6 0 4.576194 6.301039 1.187995 12 6 0 5.490156 7.904708 2.173830 13 6 0 4.935430 7.172737 4.539295 14 6 0 3.532500 6.929899 5.061229 15 6 0 2.417086 8.010125 4.922026 16 6 0 1.059374 7.519467 4.584773 17 6 0 0.115834 8.375079 4.148261 18 6 0 0.349405 9.805988 4.257565 19 6 0 1.638409 10.186029 4.202721 20 6 0 2.662349 9.349264 4.360359 21 6 0 3.065472 7.582002 6.293760 22 6 0 2.282573 6.923117 7.359869 23 6 0 0.985121 5.532050 8.862344 24 6 0 1.313422 6.768396 9.347574 25 6 0 0.950696 7.317983 10.667573 26 6 0 0.329365 6.523594 11.640421 27 6 0 -0.014662 7.054610 12.873216 28 6 0 0.265960 8.398120 13.149933 29 6 0 0.891187 9.200912 12.189858 30 6 0 1.229504 8.659364 10.958746 31 6 0 -0.087949 8.953648 14.428291 32 1 0 4.216047 5.648224 0.406189 33 1 0 6.011143 8.812954 2.439977 34 1 0 0.827467 6.468512 4.705285 35 1 0 -0.477383 10.443503 4.565418 36 1 0 3.693273 8.374090 6.689693 37 1 0 0.411239 4.748233 9.334516 38 1 0 0.117371 5.478757 11.441328 39 1 0 -0.494733 6.436558 13.623386 40 1 0 1.106734 10.240149 12.411402 41 1 0 1.713415 9.271414 10.207054 42 1 0 5.320192 8.149259 4.822490 43 1 0 5.578066 6.392559 4.956265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127768 0.000000 3 F 5.946435 5.277993 0.000000 4 O 2.826996 4.930444 4.195706 0.000000 5 H 3.701805 5.062911 4.278843 0.977932 0.000000 6 N 7.611599 7.022964 3.892604 4.852683 4.163906 7 N 5.593729 5.957423 3.873969 2.772325 1.975337 8 N 5.646555 6.176323 2.861594 2.970615 2.555115 9 N 2.567143 5.634077 5.378438 4.193247 5.145053 10 N 9.353089 11.739604 12.348732 11.737674 12.702109 11 C 6.847899 6.485796 4.320846 4.050256 3.207994 12 C 6.915919 6.809396 2.893679 4.278805 3.812738 13 C 4.690458 6.138967 2.742329 2.421625 2.517370 14 C 3.350095 4.911620 2.962164 1.379442 1.911894 15 C 3.673693 3.695939 2.421526 2.480150 2.914400 16 C 3.531391 2.338355 3.596066 2.805104 3.122435 17 C 4.633721 1.341475 3.983953 4.130108 4.337417 18 C 5.564377 2.407507 3.567238 5.047039 5.296131 19 C 5.766094 3.570407 2.346286 4.839518 5.068744 20 C 5.092679 4.064397 1.349499 3.786783 4.024848 21 C 2.868184 4.863622 3.271191 2.399818 3.204935 22 C 1.743842 5.001649 4.693302 2.898243 3.850506 23 C 1.714255 5.959261 7.075317 4.494017 5.399677 24 C 2.543381 6.138779 6.690625 4.927725 5.886102 25 C 3.989076 7.167214 7.754830 6.383603 7.345586 26 C 4.701287 8.065800 9.090348 7.343435 8.292138 27 C 6.077431 9.150323 10.142779 8.678914 9.634459 28 C 6.764096 9.429970 10.036837 9.153041 10.117112 29 C 6.301646 8.686113 8.853549 8.413894 9.368668 30 C 4.985232 7.535778 7.631959 7.028701 7.982169 31 C 8.197729 10.693174 11.302269 10.584114 11.548465 32 H 7.360166 6.738834 5.279045 4.630368 3.695601 33 H 7.417538 7.312008 2.681667 4.964224 4.653028 34 H 2.934848 2.588891 4.472314 2.436834 2.758651 35 H 6.173376 2.683119 4.499247 6.012229 6.312856 36 H 3.746029 5.608855 3.088045 3.329357 4.065824 37 H 2.444980 6.542022 8.104419 5.261913 6.109638 38 H 4.422632 8.091770 9.417736 7.191958 8.108470 39 H 6.775681 9.925177 11.156938 9.470570 10.413579 40 H 7.129392 9.154664 9.004800 9.037168 9.974844 41 H 4.921699 7.098911 6.709292 6.585198 7.511236 42 H 5.273814 6.513181 2.260238 3.356489 3.552825 43 H 4.718873 6.960420 3.799045 2.588043 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616552 6.142316 0.000000 10 N 15.685356 14.231591 13.667629 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418374 12 C 1.321871 2.198724 1.341240 7.191559 14.597073 13 C 3.609427 2.431936 1.454778 4.897539 12.343181 14 C 4.488327 2.867604 2.438336 3.775516 11.377346 15 C 4.920703 3.702436 3.267601 3.605453 10.987173 16 C 5.561559 4.195157 4.197730 4.017255 11.127033 17 C 6.137021 5.131198 5.121685 4.814059 11.366335 18 C 6.382976 5.788910 5.479118 5.081116 11.230665 19 C 5.594177 5.257291 4.679315 5.042614 11.460168 20 C 4.696081 4.176204 3.468320 4.537819 11.505025 21 C 5.778298 4.326974 3.755864 2.409768 9.955303 22 C 7.086854 5.391574 5.042476 1.300380 8.874982 23 C 9.194620 7.252160 7.177536 2.308080 7.765982 24 C 9.303399 7.563164 7.249568 1.377761 6.863454 25 C 10.631011 8.975581 8.576607 2.459708 5.388455 26 C 11.808602 10.034605 9.740162 3.741298 4.831501 27 C 13.043615 11.336923 10.975914 4.879893 3.508956 28 C 13.217001 11.684064 11.179749 5.072738 2.596025 29 C 12.186426 10.799156 10.191803 4.226262 3.509488 30 C 10.858125 9.424806 8.850834 2.840426 4.833000 31 C 14.578864 13.092914 12.552497 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570243 16.176774 33 H 2.152620 3.226325 2.129031 7.332857 14.510760 34 H 5.896218 4.207651 4.476577 4.108943 11.209519 35 H 7.424183 6.873111 6.558871 5.486147 10.942517 36 H 6.020605 4.873107 4.030343 2.567513 9.719341 37 H 10.054175 8.029584 8.069868 3.351359 7.730141 38 H 11.848015 9.945574 9.786074 4.095846 5.635114 39 H 13.955090 12.176419 11.879932 5.845409 3.488080 40 H 12.507346 11.277442 10.570522 4.860662 3.489044 41 H 10.080362 8.798059 8.124237 2.466768 5.651412 42 H 3.931693 3.305276 2.069824 4.942958 12.127866 43 H 4.146696 2.794014 2.086120 5.117248 12.439607 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060382 3.622119 1.516442 0.000000 15 C 4.639581 4.124010 2.681372 1.558979 0.000000 16 C 5.038917 5.058942 3.891799 2.586688 1.482521 17 C 5.741048 5.744821 4.982674 3.820428 2.455131 18 C 6.290682 5.863800 5.295754 4.364615 2.818145 19 C 5.728202 4.914956 4.479236 3.863548 2.420392 20 C 4.797747 3.855406 3.152172 2.664904 1.472724 21 C 5.476494 4.791353 2.596611 1.470540 1.576498 22 C 6.613600 6.176336 3.880155 2.616507 2.672594 23 C 8.507806 8.406014 6.081574 4.784516 4.870060 24 C 8.800160 8.378480 6.033405 4.829404 4.727096 25 C 10.200039 9.648555 7.311292 6.184449 5.969980 26 C 11.284427 10.870033 8.489006 7.328774 7.190632 27 C 12.577290 12.062445 9.693896 8.580505 8.369458 28 C 12.886575 12.165958 9.871606 8.846078 8.513303 29 C 11.959496 11.097365 8.888224 7.934191 7.521152 30 C 10.593847 9.792723 7.559980 6.563196 6.186586 31 C 14.286217 13.505087 11.233798 10.244270 9.875956 32 H 1.080321 3.136817 4.463654 4.876405 5.404407 33 H 3.152182 1.080358 2.873083 4.069463 4.440985 34 H 5.143183 5.496508 4.171192 2.767089 2.224958 35 H 7.355653 6.912070 6.324329 5.354476 3.798217 36 H 5.945231 4.882841 2.758698 2.182529 2.210378 37 H 9.280294 9.329210 7.024291 5.723890 5.842382 38 H 11.211069 10.983560 8.586112 7.380690 7.361916 39 H 13.430250 13.002566 10.608928 9.474837 9.309590 40 H 12.390262 11.378777 9.275667 8.418262 7.923432 41 H 9.917764 8.981334 6.849037 5.938962 5.478825 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900254 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090794 4.137316 4.655360 4.585753 3.876529 23 C 4.717303 5.573244 6.314639 6.618035 6.136129 24 C 4.828346 5.572118 6.005371 6.185090 5.775188 25 C 6.087106 6.657017 6.902167 7.105839 6.843742 26 C 7.162880 7.720496 8.079671 8.393236 8.150247 27 C 8.370660 8.825277 9.051633 9.365678 9.214150 28 C 8.646589 9.002954 9.003514 9.226746 9.159911 29 C 7.790563 8.120989 7.973764 8.082274 8.028704 30 C 6.477333 6.906793 6.855300 6.938427 6.787320 31 C 10.013395 10.298315 10.215744 10.443244 10.444324 32 H 5.561177 6.184706 6.860832 6.453646 5.634459 33 H 5.549169 6.153425 6.028684 4.910540 3.897425 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375733 3.700084 2.727557 37 H 5.537136 6.335497 7.166598 7.576997 7.139973 38 H 7.215554 7.847134 8.389589 8.767519 8.461552 39 H 9.234960 9.690648 9.989206 10.361359 10.210519 40 H 8.286162 8.528768 8.200433 8.226059 8.248206 41 H 5.925127 6.329665 6.127210 6.074056 5.923713 42 H 4.313666 5.252706 5.269973 4.253008 2.952577 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098631 4.722051 3.021736 2.507080 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127726 4.132242 3.772893 2.485695 1.400650 31 C 8.831539 7.726902 6.621071 5.705511 4.230507 32 H 6.302921 7.329211 9.053117 9.467226 10.897091 33 H 5.004385 6.455932 8.790451 8.600215 9.774272 34 H 2.961720 3.061179 4.264147 4.677278 6.023758 35 H 4.871055 5.274413 6.687664 6.291455 7.003183 36 H 1.085495 2.131791 4.486835 3.912323 4.945768 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293838 4.840721 2.721579 2.734504 2.162378 39 H 8.228641 6.868902 5.067113 4.654258 3.406319 40 H 6.951830 6.156564 5.897186 4.634957 3.406515 41 H 4.471693 3.734287 4.039988 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199788 7.344965 43 H 3.084931 4.113281 6.090408 6.132865 7.408644 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919754 13.240226 13.622339 12.748770 11.372900 33 H 11.053142 12.175984 12.160690 11.019285 9.770214 34 H 6.953219 8.232120 8.680482 7.967993 6.638316 35 H 8.128481 8.984332 8.856074 7.845324 6.853557 36 H 6.264976 7.329786 7.313122 6.227932 4.937241 37 H 2.911324 4.245370 5.282063 5.311279 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604379 9.719729 9.744409 8.660264 7.392400 43 H 8.499646 9.715711 9.968798 9.065239 7.751011 31 32 33 34 35 31 C 0.000000 32 H 15.035609 0.000000 33 H 13.451335 4.168234 0.000000 34 H 10.077239 5.535121 6.123604 0.000000 35 H 9.982364 7.894439 7.019770 4.186019 0.000000 36 H 8.632463 6.869211 4.860578 3.972650 5.117557 37 H 6.624292 9.746874 9.768088 4.956045 7.481312 38 H 4.586826 11.772941 11.264002 6.845299 8.501798 39 H 2.673777 14.053726 13.154556 9.015640 9.904680 40 H 2.673985 13.224172 11.203546 8.584141 8.006887 41 H 4.600515 10.744655 8.888652 6.237838 6.164531 42 H 11.052893 5.194037 2.567932 4.798252 6.240314 43 H 11.330586 4.807527 3.518178 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614232 2.249151 0.000000 39 H 8.328837 4.697408 2.460373 0.000000 40 H 6.550596 6.333410 4.958905 4.301268 0.000000 41 H 4.134834 4.787081 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832324 10.686556 8.928417 43 H 3.237851 6.969145 8.527031 10.582996 9.506620 41 42 43 41 H 0.000000 42 H 6.577355 0.000000 43 H 7.126999 1.780559 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): 0.3272170 0.0637437 0.0618389 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 2865.8976114451 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2077 302. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2492 2415. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000029 -0.000000158 -0.000001040 2 9 -0.000000167 0.000001498 0.000000330 3 9 -0.000000076 0.000001394 0.000000840 4 8 -0.000000159 0.000000934 -0.000000928 5 1 -0.000000189 0.000001327 -0.000001102 6 7 -0.000000291 0.000002708 -0.000000277 7 7 -0.000000260 0.000001993 -0.000000856 8 7 -0.000000205 0.000001665 -0.000000394 9 7 0.000000126 -0.000000748 -0.000000031 10 7 0.000000492 -0.000003923 0.000000975 11 6 -0.000000328 0.000002579 -0.000000646 12 6 -0.000000248 0.000002204 -0.000000011 13 6 -0.000000174 0.000001039 -0.000000310 14 6 -0.000000080 0.000000887 -0.000000351 15 6 -0.000000149 0.000000818 0.000000209 16 6 -0.000000128 0.000001101 0.000000013 17 6 -0.000000066 0.000001368 0.000000467 18 6 -0.000000150 0.000001235 0.000001141 19 6 -0.000000192 0.000001386 0.000001219 20 6 -0.000000004 0.000001096 0.000000815 21 6 -0.000000010 0.000000229 -0.000000066 22 6 -0.000000005 -0.000000171 -0.000000304 23 6 0.000000042 -0.000000934 -0.000000894 24 6 0.000000108 -0.000001053 -0.000000365 25 6 0.000000169 -0.000001742 -0.000000046 26 6 0.000000192 -0.000002162 -0.000000406 27 6 0.000000297 -0.000002726 -0.000000152 28 6 0.000000342 -0.000002830 0.000000501 29 6 0.000000308 -0.000002437 0.000000830 30 6 0.000000254 -0.000001840 0.000000554 31 6 0.000000407 -0.000003449 0.000000723 32 1 -0.000000365 0.000002980 -0.000001004 33 1 -0.000000195 0.000002001 0.000000363 34 1 -0.000000127 0.000001081 -0.000000451 35 1 -0.000000035 0.000001132 0.000001447 36 1 -0.000000005 0.000000060 0.000000272 37 1 0.000000066 -0.000001096 -0.000001226 38 1 0.000000183 -0.000002055 -0.000000876 39 1 0.000000313 -0.000003068 -0.000000398 40 1 0.000000352 -0.000002537 0.000001283 41 1 0.000000210 -0.000001523 0.000000802 42 1 -0.000000091 0.000000893 0.000000091 43 1 -0.000000133 0.000000844 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003923 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000023 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 29 71 DE= 7.73D-12 DEPred=-2.60D-11 R=-2.98D-01 Trust test=-2.98D-01 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 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 0 1 0 Eigenvalues --- 0.00039 0.00196 0.00265 0.00563 0.00868 Eigenvalues --- 0.01167 0.01441 0.01545 0.01681 0.01796 Eigenvalues --- 0.01832 0.01894 0.01931 0.02063 0.02081 Eigenvalues --- 0.02107 0.02145 0.02152 0.02181 0.02183 Eigenvalues --- 0.02200 0.02208 0.02228 0.02241 0.02373 Eigenvalues --- 0.02484 0.02514 0.02563 0.02580 0.02684 Eigenvalues --- 0.03028 0.03623 0.04494 0.05284 0.05739 Eigenvalues --- 0.05857 0.06002 0.06715 0.06810 0.07369 Eigenvalues --- 0.08131 0.08441 0.09152 0.10260 0.12510 Eigenvalues --- 0.13111 0.14357 0.15242 0.15821 0.15938 Eigenvalues --- 0.15991 0.15994 0.16002 0.16007 0.16083 Eigenvalues --- 0.16344 0.17021 0.19032 0.19992 0.20984 Eigenvalues --- 0.22007 0.22255 0.22716 0.22882 0.23872 Eigenvalues --- 0.24027 0.24362 0.24518 0.24771 0.24980 Eigenvalues --- 0.25177 0.25879 0.26186 0.27764 0.28812 Eigenvalues --- 0.29831 0.30360 0.30762 0.32423 0.32926 Eigenvalues --- 0.33287 0.33617 0.34341 0.34752 0.34978 Eigenvalues --- 0.35051 0.35267 0.35302 0.35373 0.35432 Eigenvalues --- 0.35446 0.35474 0.35572 0.35726 0.35956 Eigenvalues --- 0.36115 0.36530 0.39395 0.40533 0.42506 Eigenvalues --- 0.42536 0.44400 0.45737 0.45859 0.46433 Eigenvalues --- 0.46574 0.47836 0.48006 0.49065 0.50188 Eigenvalues --- 0.51070 0.51846 0.52034 0.52664 0.54160 Eigenvalues --- 0.54970 0.56321 0.56895 0.58610 0.61433 Eigenvalues --- 0.64548 0.68566 1.29852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-9.81126711D-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: 0.75874 0.24126 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 -0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.089127D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618134 5.312585 7.284433 2 9 0 -1.113999 7.942126 3.832628 3 9 0 3.890594 9.618383 3.870327 4 8 0 3.106224 5.627729 4.901541 5 1 0 3.255439 5.388008 3.965261 6 7 0 5.272904 7.439835 0.955619 7 7 0 4.363244 6.039334 2.465095 8 7 0 4.956400 7.080647 3.087587 9 7 0 2.048751 7.544106 8.478211 10 7 0 -0.372942 9.400902 15.457654 11 6 0 4.576199 6.301036 1.187997 12 6 0 5.490153 7.904710 2.173829 13 6 0 4.935430 7.172739 4.539296 14 6 0 3.532500 6.929900 5.061229 15 6 0 2.417085 8.010125 4.922025 16 6 0 1.059373 7.519466 4.584771 17 6 0 0.115833 8.375078 4.148259 18 6 0 0.349402 9.805987 4.257565 19 6 0 1.638407 10.186029 4.202721 20 6 0 2.662347 9.349264 4.360359 21 6 0 3.065471 7.582003 6.293760 22 6 0 2.282571 6.923118 7.359869 23 6 0 0.985120 5.532051 8.862343 24 6 0 1.313421 6.768397 9.347573 25 6 0 0.950695 7.317983 10.667573 26 6 0 0.329359 6.523595 11.640419 27 6 0 -0.014666 7.054611 12.873215 28 6 0 0.265962 8.398119 13.149934 29 6 0 0.891194 9.200911 12.189861 30 6 0 1.229510 8.659363 10.958748 31 6 0 -0.087945 8.953647 14.428293 32 1 0 4.216055 5.648218 0.406192 33 1 0 6.011136 8.812959 2.439976 34 1 0 0.827467 6.468510 4.705283 35 1 0 -0.477387 10.443500 4.565417 36 1 0 3.693271 8.374092 6.689693 37 1 0 0.411238 4.748234 9.334515 38 1 0 0.117360 5.478760 11.441324 39 1 0 -0.494741 6.436561 13.623383 40 1 0 1.106746 10.240146 12.411407 41 1 0 1.713424 9.271412 10.207058 42 1 0 5.320191 8.149261 4.822490 43 1 0 5.578067 6.392562 4.956267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127767 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826996 4.930445 4.195706 0.000000 5 H 3.701805 5.062914 4.278844 0.977932 0.000000 6 N 7.611598 7.022962 3.892605 4.852682 4.163905 7 N 5.593730 5.957429 3.873973 2.772325 1.975337 8 N 5.646555 6.176324 2.861596 2.970615 2.555114 9 N 2.567143 5.634079 5.378438 4.193247 5.145053 10 N 9.353089 11.739609 12.348732 11.737673 12.702109 11 C 6.847898 6.485800 4.320849 4.050256 3.207993 12 C 6.915918 6.809393 2.893678 4.278804 3.812737 13 C 4.690459 6.138967 2.742330 2.421625 2.517370 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673692 3.695938 2.421526 2.480150 2.914401 16 C 3.531390 2.338355 3.596066 2.805104 3.122437 17 C 4.633720 1.341475 3.983952 4.130109 4.337419 18 C 5.564375 2.407507 3.567238 5.047040 5.296134 19 C 5.766092 3.570406 2.346286 4.839518 5.068747 20 C 5.092678 4.064397 1.349499 3.786784 4.024850 21 C 2.868184 4.863622 3.271191 2.399817 3.204936 22 C 1.743842 5.001649 4.693302 2.898243 3.850506 23 C 1.714255 5.959261 7.075317 4.494017 5.399677 24 C 2.543381 6.138780 6.690625 4.927725 5.886102 25 C 3.989076 7.167216 7.754830 6.383603 7.345586 26 C 4.701287 8.065799 9.090348 7.343435 8.292138 27 C 6.077432 9.150324 10.142779 8.678913 9.634459 28 C 6.764096 9.429974 10.036837 9.153040 10.117113 29 C 6.301646 8.686120 8.853549 8.413893 9.368668 30 C 4.985232 7.535784 7.631959 7.028700 7.982169 31 C 8.197730 10.693178 11.302269 10.584113 11.548465 32 H 7.360166 6.738839 5.279049 4.630368 3.695601 33 H 7.417537 7.312002 2.681662 4.964222 4.653026 34 H 2.934848 2.588891 4.472314 2.436835 2.758653 35 H 6.173374 2.683119 4.499247 6.012229 6.312859 36 H 3.746029 5.608855 3.088044 3.329357 4.065824 37 H 2.444980 6.542022 8.104419 5.261913 6.109638 38 H 4.422632 8.091765 9.417736 7.191958 8.108470 39 H 6.775681 9.925175 11.156937 9.470570 10.413580 40 H 7.129392 9.154673 9.004801 9.037167 9.974844 41 H 4.921699 7.098920 6.709293 6.585197 7.511236 42 H 5.273815 6.513181 2.260238 3.356490 3.552825 43 H 4.718874 6.960420 3.799046 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616554 6.142316 0.000000 10 N 15.685356 14.231592 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191558 14.597071 13 C 3.609427 2.431936 1.454778 4.897538 12.343179 14 C 4.488326 2.867605 2.438336 3.775516 11.377345 15 C 4.920702 3.702440 3.267601 3.605454 10.987174 16 C 5.561557 4.195162 4.197731 4.017257 11.127036 17 C 6.137020 5.131203 5.121687 4.814060 11.366338 18 C 6.382976 5.788916 5.479120 5.081117 11.230667 19 C 5.594178 5.257297 4.679317 5.042614 11.460169 20 C 4.696081 4.176209 3.468322 4.537819 11.505026 21 C 5.778297 4.326976 3.755864 2.409768 9.955302 22 C 7.086854 5.391575 5.042476 1.300380 8.874982 23 C 9.194618 7.252161 7.177536 2.308080 7.765982 24 C 9.303398 7.563165 7.249567 1.377761 6.863454 25 C 10.631010 8.975582 8.576607 2.459708 5.388455 26 C 11.808602 10.034606 9.740162 3.741298 4.831501 27 C 13.043614 11.336924 10.975914 4.879893 3.508956 28 C 13.217000 11.684065 11.179749 5.072738 2.596025 29 C 12.186425 10.799157 10.191802 4.226262 3.509488 30 C 10.858125 9.424807 8.850833 2.840426 4.833000 31 C 14.578863 13.092915 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176775 33 H 2.152620 3.226325 2.129031 7.332855 14.510757 34 H 5.896215 4.207654 4.476577 4.108945 11.209523 35 H 7.424183 6.873118 6.558873 5.486148 10.942520 36 H 6.020604 4.873109 4.030343 2.567512 9.719340 37 H 10.054173 8.029584 8.069868 3.351359 7.730142 38 H 11.848014 9.945575 9.786075 4.095847 5.635114 39 H 13.955090 12.176420 11.879933 5.845409 3.488080 40 H 12.507345 11.277443 10.570520 4.860662 3.489044 41 H 10.080361 8.798060 8.124236 2.466767 5.651412 42 H 3.931693 3.305277 2.069824 4.942957 12.127864 43 H 4.146696 2.794012 2.086120 5.117246 12.439604 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639582 4.124008 2.681372 1.558979 0.000000 16 C 5.038919 5.058939 3.891799 2.586688 1.482521 17 C 5.741051 5.744819 4.982674 3.820428 2.455131 18 C 6.290686 5.863798 5.295754 4.364615 2.818145 19 C 5.728207 4.914954 4.479237 3.863548 2.420392 20 C 4.797750 3.855404 3.152172 2.664904 1.472724 21 C 5.476494 4.791351 2.596611 1.470540 1.576499 22 C 6.613600 6.176334 3.880155 2.616507 2.672594 23 C 8.507806 8.406013 6.081574 4.784516 4.870059 24 C 8.800161 8.378478 6.033405 4.829404 4.727096 25 C 10.200040 9.648554 7.311291 6.184449 5.969981 26 C 11.284428 10.870032 8.489006 7.328774 7.190632 27 C 12.577290 12.062444 9.693896 8.580505 8.369459 28 C 12.886576 12.165957 9.871605 8.846077 8.513305 29 C 11.959496 11.097363 8.888221 7.934191 7.521154 30 C 10.593848 9.792721 7.559978 6.563196 6.186588 31 C 14.286218 13.505085 11.233797 10.244269 9.875957 32 H 1.080321 3.136817 4.463654 4.876405 5.404410 33 H 3.152182 1.080358 2.873084 4.069461 4.440981 34 H 5.143183 5.496505 4.171192 2.767089 2.224958 35 H 7.355658 6.912068 6.324329 5.354476 3.798217 36 H 5.945232 4.882840 2.758698 2.182528 2.210378 37 H 9.280293 9.329209 7.024291 5.723890 5.842382 38 H 11.211070 10.983560 8.586114 7.380690 7.361915 39 H 13.430250 13.002565 10.608928 9.474837 9.309590 40 H 12.390263 11.378775 9.275664 8.418261 7.923435 41 H 9.917765 8.981331 6.849034 5.938961 5.478827 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900254 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090795 4.137316 4.655359 4.585752 3.876529 23 C 4.717304 5.573244 6.314637 6.618034 6.136128 24 C 4.828347 5.572119 6.005370 6.185089 5.775187 25 C 6.087108 6.657019 6.902168 7.105839 6.843742 26 C 7.162880 7.720495 8.079668 8.393234 8.150247 27 C 8.370660 8.825277 9.051632 9.365676 9.214150 28 C 8.646592 9.002957 9.003515 9.226746 9.159911 29 C 7.790567 8.120995 7.973769 8.082277 8.028705 30 C 6.477337 6.906798 6.855304 6.938430 6.787321 31 C 10.013398 10.298318 10.215746 10.443245 10.444325 32 H 5.561181 6.184711 6.860839 6.453653 5.634464 33 H 5.549164 6.153419 6.028678 4.910535 3.897420 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700083 2.727557 37 H 5.537136 6.335496 7.166597 7.576996 7.139972 38 H 7.215552 7.847130 8.389585 8.767516 8.461550 39 H 9.234959 9.690647 9.989203 10.361357 10.210518 40 H 8.286167 8.528775 8.200439 8.226063 8.248208 41 H 5.925133 6.329673 6.127217 6.074060 5.923715 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098631 4.722051 3.021736 2.507080 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489403 5.518433 4.953961 3.764837 2.422049 30 C 5.127726 4.132242 3.772893 2.485695 1.400650 31 C 8.831538 7.726902 6.621071 5.705511 4.230507 32 H 6.302922 7.329212 9.053117 9.467227 10.897092 33 H 5.004382 6.455930 8.790449 8.600213 9.774270 34 H 2.961720 3.061180 4.264148 4.677280 6.023761 35 H 4.871054 5.274412 6.687662 6.291454 7.003183 36 H 1.085495 2.131791 4.486835 3.912323 4.945767 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293839 4.840721 2.721578 2.734505 2.162378 39 H 8.228641 6.868902 5.067113 4.654258 3.406319 40 H 6.951829 6.156564 5.897186 4.634957 3.406515 41 H 4.471692 3.734287 4.039988 2.676527 2.147024 42 H 2.751396 4.143531 6.477889 6.199788 7.344965 43 H 3.084930 4.113281 6.090408 6.132864 7.408642 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919755 13.240227 13.622340 12.748772 11.372901 33 H 11.053141 12.175983 12.160688 11.019282 9.770211 34 H 6.953220 8.232121 8.680485 7.967998 6.638321 35 H 8.128478 8.984330 8.856076 7.845329 6.853563 36 H 6.264976 7.329786 7.313121 6.227930 4.937239 37 H 2.911324 4.245370 5.282063 5.311279 4.313309 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604380 9.719729 9.744408 8.660262 7.392397 43 H 8.499646 9.715710 9.968796 9.065235 7.751007 31 32 33 34 35 31 C 0.000000 32 H 15.035611 0.000000 33 H 13.451332 4.168234 0.000000 34 H 10.077242 5.535123 6.123600 0.000000 35 H 9.982366 7.894446 7.019764 4.186019 0.000000 36 H 8.632462 6.869212 4.860576 3.972651 5.117556 37 H 6.624293 9.746874 9.768087 4.956046 7.481311 38 H 4.586826 11.772941 11.264002 6.845298 8.501792 39 H 2.673777 14.053726 13.154555 9.015641 9.904677 40 H 2.673985 13.224174 11.203541 8.584147 8.006896 41 H 4.600514 10.744657 8.888648 6.237844 6.164540 42 H 11.052892 5.194037 2.567932 4.798252 6.240314 43 H 11.330583 4.807526 3.518181 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614233 2.249150 0.000000 39 H 8.328837 4.697407 2.460373 0.000000 40 H 6.550594 6.333410 4.958905 4.301268 0.000000 41 H 4.134831 4.787082 4.295933 4.958191 2.483075 42 H 2.486738 7.484863 8.832326 10.686557 8.928414 43 H 3.237851 6.969145 8.527034 10.582997 9.506614 41 42 43 41 H 0.000000 42 H 6.577352 0.000000 43 H 7.126993 1.780559 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): 0.3272169 0.0637437 0.0618389 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 2865.8975328051 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1693 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2011 1920. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 2 cycles NFock= 2 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 -0.000000007 -0.000000157 -0.000001042 2 9 -0.000000184 0.000001487 0.000000327 3 9 -0.000000087 0.000001390 0.000000840 4 8 -0.000000143 0.000000982 -0.000000973 5 1 -0.000000202 0.000001335 -0.000001088 6 7 -0.000000265 0.000002683 -0.000000339 7 7 -0.000000311 0.000002136 -0.000000931 8 7 -0.000000229 0.000001620 -0.000000351 9 7 0.000000064 -0.000000761 -0.000000132 10 7 0.000000461 -0.000003918 0.000000966 11 6 -0.000000411 0.000002524 -0.000000610 12 6 -0.000000162 0.000002151 0.000000045 13 6 -0.000000170 0.000001055 -0.000000295 14 6 -0.000000083 0.000000842 -0.000000320 15 6 -0.000000131 0.000000757 0.000000214 16 6 -0.000000153 0.000001145 0.000000001 17 6 -0.000000016 0.000001381 0.000000496 18 6 -0.000000193 0.000001159 0.000001146 19 6 -0.000000258 0.000001517 0.000001177 20 6 0.000000091 0.000001025 0.000000856 21 6 -0.000000022 0.000000232 -0.000000092 22 6 0.000000033 -0.000000131 -0.000000250 23 6 0.000000028 -0.000000932 -0.000000912 24 6 0.000000169 -0.000001056 -0.000000324 25 6 0.000000173 -0.000001742 -0.000000036 26 6 0.000000246 -0.000002184 -0.000000374 27 6 0.000000333 -0.000002644 -0.000000112 28 6 0.000000324 -0.000002838 0.000000513 29 6 0.000000237 -0.000002460 0.000000874 30 6 0.000000208 -0.000001819 0.000000541 31 6 0.000000455 -0.000003481 0.000000655 32 1 -0.000000381 0.000002998 -0.000001026 33 1 -0.000000170 0.000002009 0.000000374 34 1 -0.000000128 0.000001085 -0.000000446 35 1 -0.000000007 0.000001126 0.000001441 36 1 -0.000000009 0.000000055 0.000000278 37 1 0.000000047 -0.000001105 -0.000001212 38 1 0.000000211 -0.000002074 -0.000000872 39 1 0.000000341 -0.000003077 -0.000000402 40 1 0.000000321 -0.000002537 0.000001261 41 1 0.000000194 -0.000001518 0.000000785 42 1 -0.000000094 0.000000894 0.000000094 43 1 -0.000000123 0.000000844 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003918 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000051 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 29 72 DE= 9.09D-12 DEPred=-2.09D-12 R=-4.35D+00 Trust test=-4.35D+00 RLast= 1.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00037 0.00187 0.00265 0.00571 0.00896 Eigenvalues --- 0.01120 0.01460 0.01544 0.01684 0.01795 Eigenvalues --- 0.01832 0.01893 0.01932 0.02069 0.02081 Eigenvalues --- 0.02108 0.02145 0.02152 0.02180 0.02184 Eigenvalues --- 0.02200 0.02208 0.02228 0.02240 0.02371 Eigenvalues --- 0.02489 0.02514 0.02559 0.02580 0.02700 Eigenvalues --- 0.03021 0.03623 0.04498 0.05257 0.05719 Eigenvalues --- 0.05899 0.05978 0.06693 0.06830 0.07370 Eigenvalues --- 0.08117 0.08400 0.09145 0.10271 0.12469 Eigenvalues --- 0.13034 0.14327 0.15274 0.15820 0.15938 Eigenvalues --- 0.15990 0.15995 0.16003 0.16007 0.16083 Eigenvalues --- 0.16380 0.17018 0.19034 0.19840 0.21020 Eigenvalues --- 0.22007 0.22292 0.22719 0.22867 0.23858 Eigenvalues --- 0.24031 0.24342 0.24502 0.24769 0.24983 Eigenvalues --- 0.25200 0.25882 0.26199 0.27771 0.28770 Eigenvalues --- 0.29787 0.30085 0.30641 0.32491 0.32823 Eigenvalues --- 0.33359 0.33805 0.34336 0.34775 0.34980 Eigenvalues --- 0.35060 0.35263 0.35302 0.35379 0.35430 Eigenvalues --- 0.35456 0.35476 0.35565 0.35731 0.35957 Eigenvalues --- 0.36121 0.36750 0.39607 0.40491 0.42493 Eigenvalues --- 0.42515 0.44033 0.45662 0.45836 0.46380 Eigenvalues --- 0.46542 0.47858 0.48004 0.48986 0.50087 Eigenvalues --- 0.50971 0.51928 0.51963 0.52630 0.54118 Eigenvalues --- 0.54769 0.56273 0.56849 0.58605 0.61558 Eigenvalues --- 0.64546 0.68537 1.29879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-6.23286051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.25720 0.74280 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 0.00000 2.74913 R13 2.45736 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0.00000 -0.00000 0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.039458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618132 5.312586 7.284433 2 9 0 -1.113998 7.942126 3.832624 3 9 0 3.890595 9.618382 3.870329 4 8 0 3.106223 5.627729 4.901541 5 1 0 3.255437 5.388008 3.965261 6 7 0 5.272908 7.439834 0.955621 7 7 0 4.363241 6.039336 2.465095 8 7 0 4.956400 7.080647 3.087588 9 7 0 2.048750 7.544106 8.478211 10 7 0 -0.372940 9.400901 15.457656 11 6 0 4.576198 6.301037 1.187997 12 6 0 5.490157 7.904708 2.173831 13 6 0 4.935429 7.172738 4.539296 14 6 0 3.532499 6.929900 5.061230 15 6 0 2.417085 8.010125 4.922025 16 6 0 1.059373 7.519467 4.584770 17 6 0 0.115833 8.375078 4.148256 18 6 0 0.349403 9.805987 4.257560 19 6 0 1.638407 10.186030 4.202718 20 6 0 2.662347 9.349264 4.360358 21 6 0 3.065470 7.582004 6.293760 22 6 0 2.282570 6.923118 7.359869 23 6 0 0.985118 5.532052 8.862343 24 6 0 1.313420 6.768397 9.347573 25 6 0 0.950695 7.317983 10.667573 26 6 0 0.329363 6.523594 11.640421 27 6 0 -0.014662 7.054610 12.873217 28 6 0 0.265963 8.398119 13.149935 29 6 0 0.891191 9.200911 12.189861 30 6 0 1.229506 8.659364 10.958747 31 6 0 -0.087944 8.953646 14.428294 32 1 0 4.216053 5.648222 0.406192 33 1 0 6.011143 8.812955 2.439978 34 1 0 0.827467 6.468511 4.705283 35 1 0 -0.477386 10.443501 4.565411 36 1 0 3.693270 8.374091 6.689693 37 1 0 0.411236 4.748235 9.334515 38 1 0 0.117367 5.478758 11.441327 39 1 0 -0.494734 6.436558 13.623387 40 1 0 1.106741 10.240147 12.411406 41 1 0 1.713418 9.271413 10.207056 42 1 0 5.320191 8.149260 4.822491 43 1 0 5.578065 6.392561 4.956268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127767 0.000000 3 F 5.946434 5.277993 0.000000 4 O 2.826996 4.930444 4.195706 0.000000 5 H 3.701805 5.062912 4.278844 0.977932 0.000000 6 N 7.611599 7.022963 3.892606 4.852683 4.163906 7 N 5.593730 5.957423 3.873971 2.772325 1.975337 8 N 5.646555 6.176322 2.861595 2.970615 2.555115 9 N 2.567143 5.634081 5.378438 4.193247 5.145053 10 N 9.353089 11.739615 12.348732 11.737673 12.702109 11 C 6.847899 6.485796 4.320848 4.050256 3.207994 12 C 6.915919 6.809395 2.893680 4.278805 3.812738 13 C 4.690459 6.138966 2.742329 2.421625 2.517370 14 C 3.350096 4.911620 2.962164 1.379442 1.911894 15 C 3.673693 3.695938 2.421526 2.480150 2.914401 16 C 3.531390 2.338355 3.596066 2.805104 3.122436 17 C 4.633721 1.341475 3.983953 4.130108 4.337417 18 C 5.564376 2.407507 3.567238 5.047039 5.296132 19 C 5.766093 3.570407 2.346286 4.839518 5.068746 20 C 5.092679 4.064397 1.349499 3.786783 4.024849 21 C 2.868184 4.863623 3.271190 2.399817 3.204935 22 C 1.743842 5.001650 4.693302 2.898243 3.850506 23 C 1.714255 5.959263 7.075316 4.494017 5.399677 24 C 2.543381 6.138783 6.690624 4.927725 5.886102 25 C 3.989076 7.167219 7.754829 6.383603 7.345586 26 C 4.701287 8.065805 9.090348 7.343435 8.292138 27 C 6.077431 9.150330 10.142779 8.678913 9.634459 28 C 6.764096 9.429979 10.036837 9.153040 10.117113 29 C 6.301646 8.686123 8.853548 8.413894 9.368668 30 C 4.985232 7.535786 7.631958 7.028700 7.982169 31 C 8.197729 10.693183 11.302269 10.584113 11.548465 32 H 7.360166 6.738834 5.279048 4.630368 3.695601 33 H 7.417538 7.312006 2.681667 4.964224 4.653027 34 H 2.934848 2.588891 4.472314 2.436834 2.758652 35 H 6.173376 2.683119 4.499247 6.012229 6.312857 36 H 3.746029 5.608855 3.088043 3.329357 4.065824 37 H 2.444980 6.542025 8.104419 5.261913 6.109638 38 H 4.422632 8.091773 9.417736 7.191957 8.108470 39 H 6.775681 9.925183 11.156937 9.470570 10.413579 40 H 7.129392 9.154675 9.004800 9.037168 9.974844 41 H 4.921699 7.098920 6.709292 6.585198 7.511236 42 H 5.273814 6.513181 2.260238 3.356489 3.552825 43 H 4.718874 6.960420 3.799045 2.588043 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616552 6.142316 0.000000 10 N 15.685357 14.231591 13.667627 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191559 14.597072 13 C 3.609427 2.431936 1.454778 4.897538 12.343179 14 C 4.488327 2.867604 2.438336 3.775516 11.377345 15 C 4.920703 3.702437 3.267601 3.605454 10.987175 16 C 5.561559 4.195158 4.197730 4.017257 11.127038 17 C 6.137020 5.131198 5.121685 4.814062 11.366342 18 C 6.382976 5.788911 5.479118 5.081119 11.230673 19 C 5.594178 5.257292 4.679316 5.042616 11.460173 20 C 4.696082 4.176205 3.468321 4.537820 11.505027 21 C 5.778298 4.326975 3.755864 2.409768 9.955302 22 C 7.086854 5.391574 5.042476 1.300380 8.874982 23 C 9.194620 7.252161 7.177536 2.308080 7.765982 24 C 9.303399 7.563164 7.249567 1.377761 6.863454 25 C 10.631011 8.975581 8.576607 2.459708 5.388455 26 C 11.808602 10.034605 9.740161 3.741298 4.831501 27 C 13.043615 11.336923 10.975914 4.879893 3.508956 28 C 13.217001 11.684064 11.179748 5.072738 2.596025 29 C 12.186426 10.799156 10.191802 4.226262 3.509488 30 C 10.858126 9.424806 8.850833 2.840426 4.833000 31 C 14.578864 13.092914 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176775 33 H 2.152620 3.226325 2.129031 7.332857 14.510759 34 H 5.896217 4.207652 4.476577 4.108945 11.209524 35 H 7.424182 6.873112 6.558871 5.486151 10.942528 36 H 6.020604 4.873107 4.030342 2.567512 9.719340 37 H 10.054175 8.029584 8.069868 3.351359 7.730142 38 H 11.848015 9.945574 9.786074 4.095846 5.635114 39 H 13.955090 12.176419 11.879931 5.845409 3.488080 40 H 12.507346 11.277442 10.570520 4.860662 3.489044 41 H 10.080362 8.798059 8.124237 2.466768 5.651412 42 H 3.931693 3.305276 2.069824 4.942957 12.127863 43 H 4.146695 2.794013 2.086120 5.117246 12.439603 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622119 1.516442 0.000000 15 C 4.639581 4.124010 2.681372 1.558979 0.000000 16 C 5.038918 5.058941 3.891799 2.586688 1.482521 17 C 5.741048 5.744820 4.982674 3.820428 2.455131 18 C 6.290682 5.863800 5.295754 4.364615 2.818145 19 C 5.728204 4.914956 4.479237 3.863549 2.420392 20 C 4.797748 3.855406 3.152172 2.664904 1.472724 21 C 5.476494 4.791352 2.596611 1.470540 1.576498 22 C 6.613600 6.176335 3.880154 2.616507 2.672594 23 C 8.507807 8.406014 6.081574 4.784516 4.870060 24 C 8.800161 8.378479 6.033404 4.829403 4.727097 25 C 10.200039 9.648555 7.311291 6.184449 5.969982 26 C 11.284427 10.870032 8.489005 7.328774 7.190633 27 C 12.577290 12.062444 9.693894 8.580504 8.369460 28 C 12.886576 12.165957 9.871604 8.846077 8.513305 29 C 11.959496 11.097364 8.888221 7.934191 7.521154 30 C 10.593848 9.792722 7.559978 6.563196 6.186588 31 C 14.286217 13.505086 11.233796 10.244269 9.875958 32 H 1.080321 3.136817 4.463654 4.876405 5.404408 33 H 3.152183 1.080358 2.873084 4.069463 4.440985 34 H 5.143183 5.496507 4.171192 2.767089 2.224958 35 H 7.355654 6.912069 6.324329 5.354476 3.798217 36 H 5.945231 4.882841 2.758698 2.182528 2.210378 37 H 9.280294 9.329210 7.024291 5.723890 5.842382 38 H 11.211069 10.983560 8.586111 7.380690 7.361916 39 H 13.430250 13.002565 10.608926 9.474836 9.309591 40 H 12.390263 11.378776 9.275664 8.418262 7.923435 41 H 9.917765 8.981333 6.849035 5.938962 5.478827 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900254 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631792 2.650238 22 C 3.090795 4.137317 4.655361 4.585753 3.876529 23 C 4.717305 5.573246 6.314640 6.618036 6.136129 24 C 4.828348 5.572122 6.005374 6.185092 5.775188 25 C 6.087109 6.657022 6.902172 7.105842 6.843743 26 C 7.162883 7.720500 8.079674 8.393239 8.150248 27 C 8.370663 8.825282 9.051638 9.365681 9.214151 28 C 8.646594 9.002961 9.003521 9.226750 9.159913 29 C 7.790568 8.120997 7.973772 8.082279 8.028706 30 C 6.477337 6.906799 6.855307 6.938432 6.787322 31 C 10.013400 10.298323 10.215752 10.443249 10.444326 32 H 5.561178 6.184707 6.860834 6.453648 5.634461 33 H 5.549168 6.153424 6.028683 4.910540 3.897425 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375733 3.700085 2.727557 37 H 5.537137 6.335498 7.166600 7.576998 7.139973 38 H 7.215555 7.847136 8.389591 8.767521 8.461552 39 H 9.234962 9.690653 9.989210 10.361362 10.210520 40 H 8.286167 8.528776 8.200442 8.226065 8.248209 41 H 5.925132 6.329672 6.127218 6.074061 5.923715 42 H 4.313666 5.252706 5.269973 4.253008 2.952577 43 H 4.671885 5.866791 6.283198 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098631 4.722051 3.021736 2.507080 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127726 4.132242 3.772893 2.485695 1.400650 31 C 8.831538 7.726902 6.621071 5.705511 4.230507 32 H 6.302921 7.329212 9.053117 9.467227 10.897092 33 H 5.004384 6.455932 8.790450 8.600214 9.774272 34 H 2.961720 3.061180 4.264148 4.677280 6.023761 35 H 4.871056 5.274414 6.687666 6.291459 7.003189 36 H 1.085495 2.131791 4.486834 3.912322 4.945767 37 H 4.931673 3.482993 1.080118 2.212502 2.944769 38 H 6.293838 4.840721 2.721579 2.734504 2.162378 39 H 8.228641 6.868902 5.067113 4.654258 3.406319 40 H 6.951830 6.156564 5.897186 4.634957 3.406515 41 H 4.471693 3.734287 4.039988 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199787 7.344964 43 H 3.084930 4.113281 6.090407 6.132863 7.408641 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919755 13.240227 13.622340 12.748772 11.372901 33 H 11.053142 12.175983 12.160689 11.019284 9.770213 34 H 6.953221 8.232123 8.680486 7.967998 6.638320 35 H 8.128486 8.984338 8.856083 7.845334 6.853567 36 H 6.264976 7.329786 7.313121 6.227931 4.937240 37 H 2.911324 4.245370 5.282063 5.311279 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604378 9.719727 9.744407 8.660262 7.392398 43 H 8.499644 9.715708 9.968795 9.065235 7.751008 31 32 33 34 35 31 C 0.000000 32 H 15.035610 0.000000 33 H 13.451333 4.168234 0.000000 34 H 10.077243 5.535122 6.123604 0.000000 35 H 9.982374 7.894440 7.019769 4.186018 0.000000 36 H 8.632462 6.869211 4.860577 3.972650 5.117559 37 H 6.624292 9.746875 9.768088 4.956046 7.481314 38 H 4.586826 11.772942 11.264002 6.845301 8.501801 39 H 2.673777 14.053727 13.154555 9.015643 9.904686 40 H 2.673985 13.224174 11.203544 8.584146 8.006900 41 H 4.600514 10.744656 8.888651 6.237843 6.164542 42 H 11.052891 5.194037 2.567932 4.798252 6.240315 43 H 11.330582 4.807527 3.518179 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614232 2.249151 0.000000 39 H 8.328836 4.697408 2.460373 0.000000 40 H 6.550595 6.333410 4.958905 4.301268 0.000000 41 H 4.134833 4.787082 4.295933 4.958191 2.483075 42 H 2.486737 7.484862 8.832323 10.686555 8.928415 43 H 3.237851 6.969145 8.527030 10.582994 9.506616 41 42 43 41 H 0.000000 42 H 6.577353 0.000000 43 H 7.126995 1.780559 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): 0.3272168 0.0637437 0.0618389 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 2865.8974757336 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1454. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2891 945. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1307 249. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 2 cycles NFock= 2 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 -0.000000004 -0.000000124 -0.000001048 2 9 -0.000000157 0.000001508 0.000000353 3 9 -0.000000151 0.000001396 0.000000823 4 8 -0.000000141 0.000000905 -0.000000962 5 1 -0.000000201 0.000001346 -0.000001073 6 7 -0.000000423 0.000002788 -0.000000272 7 7 -0.000000037 0.000001942 -0.000000834 8 7 -0.000000235 0.000001663 -0.000000419 9 7 0.000000092 -0.000000749 -0.000000086 10 7 0.000000437 -0.000003868 0.000000990 11 6 -0.000000309 0.000002547 -0.000000638 12 6 -0.000000325 0.000002205 -0.000000019 13 6 -0.000000118 0.000001029 -0.000000333 14 6 -0.000000110 0.000000886 -0.000000367 15 6 -0.000000162 0.000000824 0.000000164 16 6 -0.000000113 0.000001141 -0.000000046 17 6 -0.000000085 0.000001324 0.000000498 18 6 -0.000000202 0.000001211 0.000001160 19 6 -0.000000073 0.000001388 0.000001258 20 6 0.000000017 0.000001085 0.000000803 21 6 -0.000000039 0.000000247 -0.000000029 22 6 0.000000043 -0.000000198 -0.000000288 23 6 0.000000042 -0.000000928 -0.000000894 24 6 0.000000124 -0.000001079 -0.000000344 25 6 0.000000203 -0.000001722 -0.000000074 26 6 0.000000127 -0.000002171 -0.000000341 27 6 0.000000265 -0.000002561 -0.000000122 28 6 0.000000309 -0.000002806 0.000000572 29 6 0.000000284 -0.000002534 0.000000935 30 6 0.000000304 -0.000001799 0.000000608 31 6 0.000000508 -0.000003591 0.000000507 32 1 -0.000000362 0.000002970 -0.000001014 33 1 -0.000000234 0.000002014 0.000000360 34 1 -0.000000130 0.000001073 -0.000000459 35 1 -0.000000030 0.000001138 0.000001479 36 1 -0.000000009 0.000000071 0.000000276 37 1 0.000000050 -0.000001100 -0.000001218 38 1 0.000000159 -0.000002068 -0.000000902 39 1 0.000000299 -0.000003053 -0.000000444 40 1 0.000000368 -0.000002560 0.000001271 41 1 0.000000239 -0.000001539 0.000000803 42 1 -0.000000098 0.000000906 0.000000096 43 1 -0.000000124 0.000000845 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003868 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 0.000000425 RMS 0.000000093 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 29 73 DE= -1.27D-11 DEPred=-4.04D-12 R= 3.15D+00 Trust test= 3.15D+00 RLast= 1.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00050 0.00201 0.00251 0.00575 0.00879 Eigenvalues --- 0.01168 0.01361 0.01577 0.01676 0.01802 Eigenvalues --- 0.01838 0.01915 0.01935 0.02055 0.02083 Eigenvalues --- 0.02109 0.02145 0.02152 0.02183 0.02199 Eigenvalues --- 0.02208 0.02222 0.02240 0.02271 0.02380 Eigenvalues --- 0.02479 0.02518 0.02582 0.02595 0.02689 Eigenvalues --- 0.03151 0.03675 0.04448 0.05439 0.05566 Eigenvalues --- 0.05826 0.06002 0.06738 0.06833 0.07394 Eigenvalues --- 0.08257 0.08552 0.09170 0.09938 0.12442 Eigenvalues --- 0.12850 0.14125 0.15068 0.15832 0.15961 Eigenvalues --- 0.15983 0.15995 0.16004 0.16010 0.16077 Eigenvalues --- 0.16262 0.16995 0.19056 0.20298 0.21065 Eigenvalues --- 0.21993 0.22188 0.22730 0.22923 0.23832 Eigenvalues --- 0.24019 0.24291 0.24569 0.24832 0.24984 Eigenvalues --- 0.25033 0.25865 0.26251 0.27308 0.28782 Eigenvalues --- 0.29920 0.30513 0.30933 0.32184 0.32848 Eigenvalues --- 0.33398 0.34302 0.34674 0.34897 0.34981 Eigenvalues --- 0.35129 0.35266 0.35314 0.35391 0.35432 Eigenvalues --- 0.35465 0.35527 0.35604 0.35732 0.35965 Eigenvalues --- 0.36110 0.37434 0.38845 0.40403 0.42454 Eigenvalues --- 0.42508 0.44583 0.45801 0.45944 0.46238 Eigenvalues --- 0.46645 0.47806 0.47919 0.48990 0.50297 Eigenvalues --- 0.51350 0.51912 0.52189 0.52813 0.54293 Eigenvalues --- 0.54949 0.56444 0.56987 0.58667 0.61692 Eigenvalues --- 0.64573 0.70660 1.29960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.22195147D-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: 0.38167 0.61833 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 -0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 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0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.482964D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618157 5.312574 7.284440 2 9 0 -1.113997 7.942133 3.832658 3 9 0 3.890599 9.618380 3.870329 4 8 0 3.106230 5.627725 4.901540 5 1 0 3.255435 5.388007 3.965258 6 7 0 5.272886 7.439842 0.955609 7 7 0 4.363229 6.039339 2.465086 8 7 0 4.956396 7.080646 3.087578 9 7 0 2.048763 7.544101 8.478212 10 7 0 -0.372980 9.400917 15.457633 11 6 0 4.576175 6.301046 1.187987 12 6 0 5.490147 7.904710 2.173820 13 6 0 4.935435 7.172733 4.539287 14 6 0 3.532508 6.929895 5.061229 15 6 0 2.417094 8.010122 4.922033 16 6 0 1.059379 7.519466 4.584785 17 6 0 0.115837 8.375081 4.148282 18 6 0 0.349410 9.805989 4.257591 19 6 0 1.638414 10.186030 4.202741 20 6 0 2.662354 9.349262 4.360368 21 6 0 3.065486 7.581996 6.293763 22 6 0 2.282588 6.923110 7.359873 23 6 0 0.985139 5.532042 8.862348 24 6 0 1.313433 6.768391 9.347575 25 6 0 0.950699 7.317981 10.667571 26 6 0 0.329360 6.523595 11.640417 27 6 0 -0.014675 7.054615 12.873208 28 6 0 0.265946 8.398126 13.149923 29 6 0 0.891181 9.200915 12.189851 30 6 0 1.229507 8.659364 10.958742 31 6 0 -0.087973 8.953658 14.428276 32 1 0 4.216022 5.648234 0.406182 33 1 0 6.011137 8.812954 2.439967 34 1 0 0.827472 6.468511 4.705295 35 1 0 -0.477376 10.443503 4.565451 36 1 0 3.693288 8.374083 6.689695 37 1 0 0.411259 4.748224 9.334521 38 1 0 0.117366 5.478759 11.441324 39 1 0 -0.494753 6.436567 13.623376 40 1 0 1.106727 10.240152 12.411393 41 1 0 1.713423 9.271411 10.207052 42 1 0 5.320199 8.149254 4.822482 43 1 0 5.578073 6.392554 4.956253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127772 0.000000 3 F 5.946436 5.277992 0.000000 4 O 2.826994 4.930447 4.195707 0.000000 5 H 3.701802 5.062912 4.278843 0.977932 0.000000 6 N 7.611597 7.022960 3.892600 4.852683 4.163906 7 N 5.593727 5.957422 3.873967 2.772324 1.975337 8 N 5.646554 6.176323 2.861594 2.970615 2.555116 9 N 2.567143 5.634062 5.378437 4.193247 5.145052 10 N 9.353088 11.739558 12.348725 11.737674 12.702107 11 C 6.847896 6.485792 4.320842 4.050256 3.207994 12 C 6.915917 6.809395 2.893676 4.278806 3.812739 13 C 4.690457 6.138967 2.742330 2.421625 2.517371 14 C 3.350095 4.911621 2.962165 1.379442 1.911894 15 C 3.673695 3.695938 2.421526 2.480150 2.914399 16 C 3.531394 2.338355 3.596065 2.805105 3.122434 17 C 4.633724 1.341475 3.983952 4.130110 4.337416 18 C 5.564379 2.407507 3.567238 5.047041 5.296131 19 C 5.766094 3.570406 2.346286 4.839519 5.068745 20 C 5.092680 4.064397 1.349499 3.786784 4.024848 21 C 2.868184 4.863621 3.271192 2.399817 3.204934 22 C 1.743842 5.001644 4.693303 2.898242 3.850504 23 C 1.714255 5.959253 7.075316 4.494016 5.399674 24 C 2.543381 6.138762 6.690623 4.927724 5.886100 25 C 3.989076 7.167187 7.754826 6.383603 7.345584 26 C 4.701287 8.065769 9.090345 7.343436 8.292137 27 C 6.077432 9.150287 10.142775 8.678914 9.634458 28 C 6.764096 9.429931 10.036832 9.153041 10.117111 29 C 6.301646 8.686078 8.853543 8.413894 9.368666 30 C 4.985232 7.535749 7.631954 7.028700 7.982166 31 C 8.197729 10.693130 11.302262 10.584114 11.548463 32 H 7.360163 6.738828 5.279041 4.630367 3.695601 33 H 7.417537 7.312007 2.681666 4.964224 4.653029 34 H 2.934853 2.588891 4.472313 2.436836 2.758649 35 H 6.173378 2.683119 4.499247 6.012230 6.312856 36 H 3.746028 5.608853 3.088046 3.329357 4.065824 37 H 2.444980 6.542015 8.104419 5.261911 6.109635 38 H 4.422632 8.091741 9.417734 7.191959 8.108470 39 H 6.775681 9.925138 11.156933 9.470571 10.413579 40 H 7.129392 9.154627 9.004794 9.037167 9.974841 41 H 4.921699 7.098886 6.709287 6.585197 7.511233 42 H 5.273813 6.513181 2.260239 3.356490 3.552826 43 H 4.718871 6.960421 3.799046 2.588043 2.717689 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185071 6.616551 6.142317 0.000000 10 N 15.685353 14.231591 13.667633 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815394 15.418370 12 C 1.321871 2.198724 1.341240 7.191559 14.597074 13 C 3.609427 2.431936 1.454778 4.897542 12.343190 14 C 4.488326 2.867603 2.438336 3.775517 11.377347 15 C 4.920699 3.702434 3.267600 3.605448 10.987161 16 C 5.561554 4.195154 4.197729 4.017246 11.127010 17 C 6.137017 5.131196 5.121686 4.814045 11.366297 18 C 6.382973 5.788909 5.479120 5.081101 11.230622 19 C 5.594175 5.257290 4.679316 5.042601 11.460135 20 C 4.696077 4.176202 3.468320 4.537812 11.505008 21 C 5.778296 4.326973 3.755864 2.409768 9.955302 22 C 7.086852 5.391573 5.042476 1.300380 8.874982 23 C 9.194617 7.252159 7.177536 2.308080 7.765981 24 C 9.303397 7.563163 7.249569 1.377761 6.863453 25 C 10.631008 8.975580 8.576609 2.459708 5.388455 26 C 11.808601 10.034605 9.740166 3.741298 4.831501 27 C 13.043613 11.336924 10.975919 4.879893 3.508955 28 C 13.216998 11.684064 11.179753 5.072738 2.596024 29 C 12.186422 10.799154 10.191805 4.226262 3.509488 30 C 10.858122 9.424805 8.850835 2.840426 4.833000 31 C 14.578861 13.092913 12.552501 6.477326 1.157949 32 H 2.151439 2.100884 3.128872 8.570239 16.176765 33 H 2.152619 3.226326 2.129031 7.332858 14.510765 34 H 5.896213 4.207648 4.476576 4.108935 11.209499 35 H 7.424180 6.873111 6.558872 5.486129 10.942464 36 H 6.020604 4.873107 4.030343 2.567514 9.719345 37 H 10.054172 8.029582 8.069867 3.351359 7.730141 38 H 11.848014 9.945575 9.786079 4.095847 5.635114 39 H 13.955089 12.176421 11.879937 5.845409 3.488080 40 H 12.507341 11.277440 10.570523 4.860662 3.489044 41 H 10.080357 8.798056 8.124238 2.466767 5.651412 42 H 3.931692 3.305276 2.069823 4.942962 12.127877 43 H 4.146697 2.794015 2.086121 5.117254 12.439625 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060380 3.622118 1.516442 0.000000 15 C 4.639576 4.124008 2.681372 1.558979 0.000000 16 C 5.038912 5.058939 3.891799 2.586689 1.482521 17 C 5.741043 5.744819 4.982674 3.820428 2.455131 18 C 6.290679 5.863799 5.295754 4.364615 2.818145 19 C 5.728200 4.914955 4.479237 3.863548 2.420392 20 C 4.797743 3.855403 3.152172 2.664904 1.472724 21 C 5.476491 4.791352 2.596611 1.470539 1.576499 22 C 6.613597 6.176335 3.880156 2.616507 2.672593 23 C 8.507803 8.406013 6.081576 4.784516 4.870057 24 C 8.800157 8.378479 6.033409 4.829404 4.727091 25 C 10.200036 9.648556 7.311298 6.184450 5.969973 26 C 11.284425 10.870035 8.489013 7.328776 7.190625 27 C 12.577287 12.062447 9.693904 8.580506 8.369449 28 C 12.886571 12.165959 9.871614 8.846079 8.513293 29 C 11.959491 11.097365 8.888230 7.934192 7.521142 30 C 10.593842 9.792722 7.559985 6.563196 6.186577 31 C 14.286213 13.505088 11.233807 10.244271 9.875945 32 H 1.080321 3.136817 4.463654 4.876402 5.404402 33 H 3.152182 1.080358 2.873083 4.069463 4.440984 34 H 5.143177 5.496505 4.171192 2.767089 2.224958 35 H 7.355650 6.912069 6.324329 5.354476 3.798217 36 H 5.945229 4.882841 2.758699 2.182529 2.210378 37 H 9.280290 9.329209 7.024292 5.723889 5.842380 38 H 11.211068 10.983563 8.586120 7.380692 7.361910 39 H 13.430248 13.002569 10.608937 9.474839 9.309581 40 H 12.390257 11.378776 9.275673 8.418262 7.923422 41 H 9.917759 8.981332 6.849041 5.938961 5.478816 42 H 4.144755 2.665350 1.087123 2.177080 2.908142 43 H 3.900256 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732626 4.058228 3.631789 2.650237 22 C 3.090792 4.137311 4.655354 4.585748 3.876527 23 C 4.717299 5.573237 6.314631 6.618029 6.136126 24 C 4.828336 5.572104 6.005354 6.185077 5.775181 25 C 6.087092 6.656995 6.902143 7.105820 6.843732 26 C 7.162865 7.720471 8.079643 8.393216 8.150237 27 C 8.370642 8.825248 9.051600 9.365653 9.214137 28 C 8.646570 9.002922 9.003478 9.226718 9.159896 29 C 7.790545 8.120960 7.973730 8.082248 8.028689 30 C 6.477317 6.906768 6.855271 6.938405 6.787308 31 C 10.013373 10.298280 10.215704 10.443214 10.444308 32 H 5.561171 6.184700 6.860828 6.453643 5.634455 33 H 5.549168 6.153425 6.028684 4.910541 3.897424 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088474 2.162041 3.331265 36 H 3.478289 4.388272 4.375729 3.700081 2.727556 37 H 5.537132 6.335490 7.166591 7.576991 7.139970 38 H 7.215540 7.847111 8.389564 8.767501 8.461542 39 H 9.234941 9.690618 9.989172 10.361334 10.210506 40 H 8.286143 8.528737 8.200397 8.226031 8.248191 41 H 5.925114 6.329643 6.127185 6.074035 5.923701 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098632 4.722052 3.021736 2.507080 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489403 5.518433 4.953961 3.764837 2.422049 30 C 5.127726 4.132241 3.772893 2.485695 1.400650 31 C 8.831538 7.726902 6.621071 5.705511 4.230506 32 H 6.302918 7.329207 9.053112 9.467221 10.897086 33 H 5.004385 6.455933 8.790451 8.600216 9.774275 34 H 2.961720 3.061177 4.264144 4.677270 6.023746 35 H 4.871053 5.274407 6.687655 6.291435 7.003153 36 H 1.085495 2.131792 4.486835 3.912324 4.945770 37 H 4.931673 3.482992 1.080118 2.212502 2.944769 38 H 6.293839 4.840722 2.721578 2.734505 2.162378 39 H 8.228641 6.868902 5.067113 4.654258 3.406319 40 H 6.951829 6.156564 5.897186 4.634957 3.406515 41 H 4.471692 3.734287 4.039988 2.676527 2.147024 42 H 2.751396 4.143533 6.477891 6.199792 7.344972 43 H 3.084931 4.113283 6.090411 6.132872 7.408654 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721764 2.455600 1.438076 2.455693 3.722906 32 H 11.919749 13.240220 13.622332 12.748763 11.372893 33 H 11.053146 12.175989 12.160694 11.019288 9.770216 34 H 6.953206 8.232104 8.680465 7.967978 6.638303 35 H 8.128447 8.984291 8.856029 7.845282 6.853523 36 H 6.264979 7.329790 7.313125 6.227935 4.937243 37 H 2.911324 4.245370 5.282063 5.311279 4.313309 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150386 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604388 9.719738 9.744419 8.660273 7.392406 43 H 8.499660 9.715726 9.968814 9.065252 7.751021 31 32 33 34 35 31 C 0.000000 32 H 15.035601 0.000000 33 H 13.451338 4.168234 0.000000 34 H 10.077220 5.535114 6.123603 0.000000 35 H 9.982314 7.894435 7.019771 4.186018 0.000000 36 H 8.632467 6.869209 4.860578 3.972650 5.117553 37 H 6.624292 9.746870 9.768088 4.956042 7.481303 38 H 4.586826 11.772938 11.264006 6.845287 8.501767 39 H 2.673777 14.053721 13.154561 9.015624 9.904638 40 H 2.673985 13.224164 11.203547 8.584125 8.006843 41 H 4.600514 10.744647 8.888652 6.237827 6.164500 42 H 11.052904 5.194036 2.567931 4.798253 6.240314 43 H 11.330603 4.807529 3.518178 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614235 2.249150 0.000000 39 H 8.328841 4.697407 2.460373 0.000000 40 H 6.550599 6.333410 4.958905 4.301268 0.000000 41 H 4.134835 4.787082 4.295933 4.958191 2.483075 42 H 2.486739 7.484865 8.832333 10.686567 8.928425 43 H 3.237853 6.969148 8.527045 10.583013 9.506633 41 42 43 41 H 0.000000 42 H 6.577360 0.000000 43 H 7.127007 1.780559 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): 0.3272178 0.0637438 0.0618390 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 2865.8983405288 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000021 -0.000011 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2144 433. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 946. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2488 1745. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 -0.000000080 -0.000000253 -0.000000947 2 9 -0.000000128 0.000001499 0.000000316 3 9 -0.000000132 0.000001375 0.000000885 4 8 -0.000000161 0.000001007 -0.000001068 5 1 -0.000000162 0.000001319 -0.000001055 6 7 -0.000000285 0.000002714 -0.000000104 7 7 -0.000000273 0.000002076 -0.000000921 8 7 -0.000000118 0.000001996 -0.000000218 9 7 0.000000068 -0.000000784 0.000000032 10 7 0.000000532 -0.000003965 0.000000944 11 6 -0.000000375 0.000002401 -0.000000843 12 6 -0.000000260 0.000002000 -0.000000036 13 6 -0.000000161 0.000001054 -0.000000387 14 6 -0.000000157 0.000000733 -0.000000447 15 6 0.000000118 0.000000998 0.000000149 16 6 -0.000000163 0.000001141 0.000000081 17 6 -0.000000276 0.000001180 0.000000470 18 6 0.000000149 0.000001303 0.000001092 19 6 0.000000159 0.000001096 0.000001194 20 6 -0.000000437 0.000001341 0.000000770 21 6 -0.000000034 0.000000358 -0.000000036 22 6 -0.000000053 -0.000000163 -0.000000307 23 6 0.000000107 -0.000000713 -0.000000977 24 6 0.000000011 -0.000001213 -0.000000211 25 6 0.000000193 -0.000001702 -0.000000100 26 6 0.000000294 -0.000002087 -0.000000534 27 6 0.000000294 -0.000002736 -0.000000121 28 6 0.000000365 -0.000002980 0.000000379 29 6 0.000000348 -0.000002368 0.000000748 30 6 0.000000182 -0.000002011 0.000000498 31 6 0.000000305 -0.000003293 0.000000989 32 1 -0.000000358 0.000002974 -0.000001056 33 1 -0.000000246 0.000001994 0.000000386 34 1 -0.000000140 0.000000976 -0.000000463 35 1 -0.000000144 0.000001203 0.000001497 36 1 0.000000049 0.000000089 0.000000339 37 1 0.000000085 -0.000001075 -0.000001212 38 1 0.000000186 -0.000002080 -0.000000860 39 1 0.000000318 -0.000003071 -0.000000381 40 1 0.000000352 -0.000002518 0.000001312 41 1 0.000000218 -0.000001509 0.000000806 42 1 -0.000000094 0.000000903 0.000000128 43 1 -0.000000092 0.000000789 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003965 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000058 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 29 74 DE= 2.64D-11 DEPred=-7.48D-12 R=-3.52D+00 Trust test=-3.52D+00 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00036 0.00170 0.00253 0.00393 0.00906 Eigenvalues --- 0.01046 0.01455 0.01560 0.01696 0.01801 Eigenvalues --- 0.01839 0.01905 0.01939 0.02076 0.02084 Eigenvalues --- 0.02110 0.02145 0.02152 0.02174 0.02184 Eigenvalues --- 0.02199 0.02208 0.02232 0.02246 0.02350 Eigenvalues --- 0.02504 0.02518 0.02563 0.02582 0.02713 Eigenvalues --- 0.03054 0.03661 0.04422 0.05253 0.05545 Eigenvalues --- 0.05853 0.05967 0.06726 0.06858 0.07373 Eigenvalues --- 0.08083 0.08268 0.09170 0.10618 0.12421 Eigenvalues --- 0.12538 0.14619 0.14840 0.15825 0.15932 Eigenvalues --- 0.15983 0.15995 0.16003 0.16008 0.16078 Eigenvalues --- 0.16443 0.16956 0.19106 0.19916 0.20833 Eigenvalues --- 0.22010 0.22112 0.22814 0.22899 0.23871 Eigenvalues --- 0.24018 0.24255 0.24535 0.24841 0.24983 Eigenvalues --- 0.25127 0.25830 0.26248 0.27157 0.28723 Eigenvalues --- 0.29703 0.30093 0.30700 0.32173 0.32780 Eigenvalues --- 0.33343 0.33674 0.34342 0.34606 0.34973 Eigenvalues --- 0.35062 0.35262 0.35304 0.35383 0.35426 Eigenvalues --- 0.35454 0.35477 0.35554 0.35730 0.35956 Eigenvalues --- 0.36114 0.36525 0.38531 0.40487 0.42502 Eigenvalues --- 0.42515 0.44194 0.45625 0.45811 0.46121 Eigenvalues --- 0.46567 0.47809 0.47911 0.48874 0.50172 Eigenvalues --- 0.51032 0.51859 0.52077 0.52804 0.54300 Eigenvalues --- 0.54707 0.56461 0.56855 0.58667 0.61341 Eigenvalues --- 0.64562 0.68923 1.29872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.87425097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.97131 0.02869 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56075 R8 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.765531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618095 5.312599 7.284420 2 9 0 -1.114016 7.942114 3.832607 3 9 0 3.890570 9.618388 3.870303 4 8 0 3.106215 5.627737 4.901531 5 1 0 3.255446 5.388012 3.965256 6 7 0 5.272966 7.439811 0.955633 7 7 0 4.363267 6.039331 2.465105 8 7 0 4.956407 7.080653 3.087598 9 7 0 2.048733 7.544112 8.478206 10 7 0 -0.372885 9.400886 15.457682 11 6 0 4.576254 6.301014 1.188009 12 6 0 5.490186 7.904701 2.173843 13 6 0 4.935416 7.172755 4.539306 14 6 0 3.532483 6.929909 5.061224 15 6 0 2.417067 8.010130 4.922012 16 6 0 1.059357 7.519465 4.584755 17 6 0 0.115813 8.375071 4.148240 18 6 0 0.349378 9.805982 4.257545 19 6 0 1.638381 10.186027 4.202696 20 6 0 2.662324 9.349268 4.360338 21 6 0 3.065443 7.582015 6.293751 22 6 0 2.282543 6.923129 7.359860 23 6 0 0.985090 5.532064 8.862334 24 6 0 1.313403 6.768404 9.347570 25 6 0 0.950691 7.317984 10.667575 26 6 0 0.329352 6.523598 11.640419 27 6 0 -0.014659 7.054609 12.873222 28 6 0 0.265989 8.398111 13.149950 29 6 0 0.891225 9.200901 12.189879 30 6 0 1.229525 8.659358 10.958759 31 6 0 -0.087903 8.953633 14.428316 32 1 0 4.216130 5.648188 0.406203 33 1 0 6.011159 8.812955 2.439991 34 1 0 0.827457 6.468508 4.705264 35 1 0 -0.477410 10.443493 4.565404 36 1 0 3.693241 8.374103 6.689688 37 1 0 0.411207 4.748248 9.334507 38 1 0 0.117338 5.478767 11.441318 39 1 0 -0.494737 6.436559 13.623388 40 1 0 1.106793 10.240131 12.411432 41 1 0 1.713444 9.271406 10.207071 42 1 0 5.320164 8.149284 4.822499 43 1 0 5.578057 6.392588 4.956290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127747 0.000000 3 F 5.946440 5.277991 0.000000 4 O 2.827007 4.930444 4.195705 0.000000 5 H 3.701818 5.062927 4.278840 0.977932 0.000000 6 N 7.611613 7.023021 3.892623 4.852684 4.163904 7 N 5.593739 5.957455 3.873973 2.772322 1.975332 8 N 5.646562 6.176341 2.861596 2.970612 2.555110 9 N 2.567143 5.634090 5.378453 4.193252 5.145060 10 N 9.353091 11.739661 12.348754 11.737679 12.702118 11 C 6.847912 6.485852 4.320860 4.050255 3.207991 12 C 6.915930 6.809433 2.893695 4.278805 3.812735 13 C 4.690464 6.138970 2.742332 2.421625 2.517368 14 C 3.350100 4.911620 2.962168 1.379441 1.911894 15 C 3.673690 3.695941 2.421528 2.480149 2.914406 16 C 3.531379 2.338355 3.596065 2.805104 3.122448 17 C 4.633704 1.341474 3.983952 4.130108 4.337430 18 C 5.564360 2.407508 3.567238 5.047038 5.296142 19 C 5.766085 3.570405 2.346286 4.839516 5.068750 20 C 5.092678 4.064397 1.349499 3.786783 4.024852 21 C 2.868186 4.863618 3.271200 2.399821 3.204940 22 C 1.743843 5.001645 4.693312 2.898250 3.850514 23 C 1.714255 5.959256 7.075325 4.494026 5.399688 24 C 2.543382 6.138792 6.690639 4.927733 5.886112 25 C 3.989077 7.167240 7.754847 6.383610 7.345595 26 C 4.701288 8.065818 9.090364 7.343442 8.292148 27 C 6.077433 9.150353 10.142797 8.678921 9.634469 28 C 6.764097 9.430017 10.036858 9.153047 10.117122 29 C 6.301647 8.686169 8.853571 8.413899 9.368676 30 C 4.985233 7.535825 7.631980 7.028705 7.982177 31 C 8.197731 10.693228 11.302291 10.584120 11.548474 32 H 7.360182 6.738902 5.279059 4.630369 3.695601 33 H 7.417547 7.312035 2.681681 4.964222 4.653023 34 H 2.934839 2.588892 4.472311 2.436833 2.758662 35 H 6.173351 2.683124 4.499246 6.012226 6.312866 36 H 3.746030 5.608854 3.088060 3.329359 4.065825 37 H 2.444980 6.542017 8.104428 5.261923 6.109652 38 H 4.422633 8.091773 9.417750 7.191967 8.108481 39 H 6.775681 9.925200 11.156954 9.470577 10.413589 40 H 7.129393 9.154731 9.004824 9.037171 9.974851 41 H 4.921700 7.098966 6.709314 6.585202 7.511243 42 H 5.273817 6.513176 2.260239 3.356488 3.552822 43 H 4.718884 6.960426 3.799048 2.588050 2.717691 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185058 1.350431 0.000000 9 N 8.185088 6.616557 6.142314 0.000000 10 N 15.685372 14.231594 13.667620 7.617410 0.000000 11 C 1.355088 1.320914 2.088251 7.815410 15.418390 12 C 1.321871 2.198723 1.341239 7.191566 14.597074 13 C 3.609428 2.431936 1.454778 4.897528 12.343159 14 C 4.488336 2.867606 2.438336 3.775517 11.377345 15 C 4.920730 3.702450 3.267606 3.605462 10.987191 16 C 5.561598 4.195180 4.197742 4.017267 11.127067 17 C 6.137074 5.131227 5.121702 4.814071 11.366380 18 C 6.383033 5.788938 5.479134 5.081126 11.230709 19 C 5.594223 5.257310 4.679326 5.042627 11.460207 20 C 4.696115 4.176218 3.468328 4.537832 11.505051 21 C 5.778311 4.326979 3.755865 2.409768 9.955302 22 C 7.086869 5.391580 5.042478 1.300379 8.874982 23 C 9.194634 7.252168 7.177538 2.308079 7.765984 24 C 9.303415 7.563170 7.249567 1.377761 6.863454 25 C 10.631026 8.975586 8.576604 2.459708 5.388457 26 C 11.808617 10.034609 9.740159 3.741298 4.831503 27 C 13.043630 11.336928 10.975911 4.879894 3.508957 28 C 13.217017 11.684068 11.179743 5.072739 2.596025 29 C 12.186443 10.799159 10.191795 4.226262 3.509488 30 C 10.858142 9.424810 8.850827 2.840426 4.833000 31 C 14.578880 13.092917 12.552490 6.477327 1.157949 32 H 2.151439 2.100886 3.128873 8.570262 16.176800 33 H 2.152620 3.226324 2.129030 7.332859 14.510753 34 H 5.896245 4.207667 4.476583 4.108958 11.209557 35 H 7.424243 6.873140 6.558885 5.486149 10.942563 36 H 6.020616 4.873110 4.030342 2.567507 9.719331 37 H 10.054190 8.029593 8.069872 3.351357 7.730144 38 H 11.848029 9.945580 9.786076 4.095848 5.635115 39 H 13.955104 12.176423 11.879929 5.845409 3.488082 40 H 12.507362 11.277445 10.570511 4.860662 3.489043 41 H 10.080379 8.798063 8.124229 2.466766 5.651412 42 H 3.931696 3.305277 2.069824 4.942943 12.127837 43 H 4.146687 2.794013 2.086119 5.117229 12.439566 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060389 3.622125 1.516441 0.000000 15 C 4.639606 4.124028 2.681369 1.558977 0.000000 16 C 5.038955 5.058967 3.891800 2.586688 1.482522 17 C 5.741098 5.744857 4.982677 3.820428 2.455133 18 C 6.290733 5.863837 5.295754 4.364614 2.818145 19 C 5.728242 4.914987 4.479236 3.863548 2.420392 20 C 4.797776 3.855430 3.152171 2.664905 1.472726 21 C 5.476505 4.791361 2.596607 1.470541 1.576496 22 C 6.613613 6.176344 3.880151 2.616509 2.672596 23 C 8.507820 8.406022 6.081571 4.784518 4.870062 24 C 8.800175 8.378487 6.033397 4.829406 4.727104 25 C 10.200054 9.648561 7.311279 6.184450 5.969992 26 C 11.284441 10.870038 8.488996 7.328775 7.190641 27 C 12.577304 12.062449 9.693883 8.580506 8.369471 28 C 12.886591 12.165962 9.871587 8.846078 8.513320 29 C 11.959512 11.097367 8.888202 7.934190 7.521171 30 C 10.593863 9.792727 7.559960 6.563195 6.186604 31 C 14.286233 13.505089 11.233778 10.244270 9.875975 32 H 1.080321 3.136817 4.463656 4.876413 5.404437 33 H 3.152183 1.080358 2.873082 4.069467 4.440997 34 H 5.143210 5.496525 4.171191 2.767086 2.224958 35 H 7.355708 6.912108 6.324326 5.354471 3.798214 36 H 5.945240 4.882848 2.758691 2.182530 2.210379 37 H 9.280308 9.329219 7.024290 5.723893 5.842384 38 H 11.211083 10.983568 8.586108 7.380693 7.361922 39 H 13.430263 13.002570 10.608916 9.474838 9.309601 40 H 12.390279 11.378778 9.275641 8.418260 7.923454 41 H 9.917781 8.981337 6.849014 5.938960 5.478845 42 H 4.144758 2.665353 1.087123 2.177078 2.908132 43 H 3.900248 3.168000 1.093401 2.117569 3.550982 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416463 1.453963 0.000000 19 C 2.755320 2.366588 1.344979 0.000000 20 C 2.442959 2.734734 2.359846 1.331720 0.000000 21 C 2.636089 3.732623 4.058223 3.631790 2.650240 22 C 3.090795 4.137313 4.655354 4.585753 3.876534 23 C 4.717305 5.573240 6.314632 6.618035 6.136133 24 C 4.828358 5.572130 6.005379 6.185102 5.775199 25 C 6.087126 6.657040 6.902187 7.105860 6.843759 26 C 7.162895 7.720511 8.079683 8.393252 8.150261 27 C 8.370680 8.825301 9.051655 9.365700 9.214168 28 C 8.646619 9.002992 9.003550 9.226780 9.159934 29 C 7.790598 8.121036 7.973810 8.082315 8.028731 30 C 6.477364 6.906833 6.855339 6.938463 6.787345 31 C 10.013428 10.298359 10.215786 10.443283 10.444350 32 H 5.561222 6.184767 6.860894 6.453692 5.634492 33 H 5.549187 6.153452 6.028712 4.910565 3.897443 34 H 1.082964 2.109904 3.401139 3.837984 3.432855 35 H 3.303326 2.191874 1.088475 2.162040 3.331263 36 H 3.478289 4.388274 4.375730 3.700088 2.727564 37 H 5.537137 6.335492 7.166591 7.576997 7.139977 38 H 7.215561 7.847137 8.389590 8.767527 8.461561 39 H 9.234976 9.690667 9.989222 10.361377 10.210534 40 H 8.286202 8.528823 8.200490 8.226108 8.248237 41 H 5.925163 6.329713 6.127259 6.074099 5.923742 42 H 4.313661 5.252701 5.269965 4.253000 2.952569 43 H 4.671889 5.866796 6.283199 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424020 0.000000 24 C 3.613505 2.216791 1.368130 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098632 4.722052 3.021737 2.507079 1.401264 27 C 7.283861 5.974244 4.405096 3.778344 2.422013 28 C 7.450532 6.306125 5.207205 4.267449 2.792432 29 C 6.489403 5.518433 4.953962 3.764837 2.422049 30 C 5.127725 4.132241 3.772893 2.485694 1.400650 31 C 8.831539 7.726903 6.621073 5.705512 4.230508 32 H 6.302935 7.329228 9.053135 9.467247 10.897113 33 H 5.004390 6.455937 8.790455 8.600218 9.774272 34 H 2.961718 3.061183 4.264154 4.677295 6.023782 35 H 4.871042 5.274400 6.687649 6.291455 7.003197 36 H 1.085495 2.131789 4.486831 3.912318 4.945761 37 H 4.931673 3.482993 1.080119 2.212500 2.944768 38 H 6.293841 4.840723 2.721580 2.734505 2.162378 39 H 8.228641 6.868903 5.067114 4.654258 3.406319 40 H 6.951828 6.156563 5.897187 4.634957 3.406515 41 H 4.471691 3.734285 4.039987 2.676526 2.147024 42 H 2.751388 4.143524 6.477883 6.199776 7.344948 43 H 3.084925 4.113275 6.090404 6.132850 7.408619 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790261 2.427787 1.398974 0.000000 30 C 2.415873 2.790767 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455694 3.722907 32 H 11.919774 13.240248 13.622364 12.748796 11.372924 33 H 11.053143 12.175983 12.160687 11.019281 9.770211 34 H 6.953239 8.232145 8.680515 7.968031 6.638350 35 H 8.128486 8.984348 8.856109 7.845370 6.853595 36 H 6.264971 7.329780 7.313113 6.227920 4.937230 37 H 2.911323 4.245370 5.282063 5.311279 4.313307 38 H 1.084557 2.133319 3.385866 3.874729 3.403819 39 H 2.149154 1.084071 2.156510 3.408434 3.874811 40 H 3.874467 3.408585 2.155319 1.084230 2.150387 41 H 3.394208 3.874131 3.393864 2.147684 1.083428 42 H 8.604365 9.719711 9.744385 8.660236 7.392374 43 H 8.499627 9.715686 9.968764 9.065199 7.750975 31 32 33 34 35 31 C 0.000000 32 H 15.035635 0.000000 33 H 13.451330 4.168234 0.000000 34 H 10.077275 5.535157 6.123615 0.000000 35 H 9.982406 7.894506 7.019798 4.186018 0.000000 36 H 8.632454 6.869223 4.860582 3.972651 5.117548 37 H 6.624293 9.746894 9.768094 4.956052 7.481297 38 H 4.586826 11.772960 11.264006 6.845311 8.501790 39 H 2.673777 14.053747 13.154555 9.015662 9.904691 40 H 2.673985 13.224199 11.203538 8.584183 8.006948 41 H 4.600515 10.744681 8.888648 6.237875 6.164579 42 H 11.052867 5.194039 2.567933 4.798246 6.240301 43 H 11.330548 4.807523 3.518170 4.757833 7.295979 36 37 38 39 40 36 H 0.000000 37 H 5.560003 0.000000 38 H 6.614231 2.249149 0.000000 39 H 8.328831 4.697407 2.460372 0.000000 40 H 6.550582 6.333410 4.958904 4.301267 0.000000 41 H 4.134819 4.787081 4.295932 4.958190 2.483075 42 H 2.486728 7.484859 8.832317 10.686540 8.928383 43 H 3.237839 6.969144 8.527023 10.582974 9.506573 41 42 43 41 H 0.000000 42 H 6.577324 0.000000 43 H 7.126958 1.780559 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): 0.3272148 0.0637435 0.0618388 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 2865.8955533511 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000044 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2695 2494. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3395 2637. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 0.000000410 0.000000487 -0.000001384 2 9 -0.000000152 0.000001538 0.000000368 3 9 -0.000000158 0.000001184 0.000000841 4 8 -0.000000586 0.000000330 0.000000186 5 1 -0.000000180 0.000001391 -0.000001604 6 7 -0.000000640 0.000002141 0.000000249 7 7 -0.000000351 0.000001645 -0.000000013 8 7 -0.000000055 0.000000766 -0.000001047 9 7 0.000000123 -0.000000383 0.000000199 10 7 0.000000389 -0.000003977 0.000001009 11 6 0.000000174 0.000003915 -0.000001325 12 6 -0.000000506 0.000002967 -0.000000171 13 6 0.000000254 0.000000976 -0.000000456 14 6 0.000000290 0.000001420 -0.000000221 15 6 -0.000001326 0.000001463 -0.000000385 16 6 0.000000426 0.000000543 -0.000000070 17 6 0.000000007 0.000002407 0.000000505 18 6 -0.000000929 0.000000573 0.000001013 19 6 0.000000022 0.000001464 0.000001723 20 6 0.000000577 0.000000847 0.000000738 21 6 0.000000143 -0.000000276 0.000000550 22 6 -0.000000056 -0.000000733 -0.000000769 23 6 -0.000000280 -0.000001407 -0.000000183 24 6 0.000000353 -0.000001012 -0.000001088 25 6 0.000000174 -0.000001850 -0.000000026 26 6 -0.000000163 -0.000002409 0.000000393 27 6 0.000000318 -0.000003545 -0.000000730 28 6 0.000000304 -0.000002512 0.000000761 29 6 0.000000446 -0.000002519 0.000000360 30 6 0.000000441 -0.000000988 0.000000781 31 6 0.000000539 -0.000003311 0.000000528 32 1 -0.000000488 0.000002915 -0.000000771 33 1 -0.000000016 0.000001891 0.000000199 34 1 -0.000000171 0.000001131 -0.000000354 35 1 0.000000015 0.000001134 0.000001290 36 1 -0.000000008 0.000000067 -0.000000004 37 1 0.000000086 -0.000001123 -0.000001365 38 1 0.000000221 -0.000001984 -0.000000924 39 1 0.000000322 -0.000003057 -0.000000355 40 1 0.000000301 -0.000002435 0.000001261 41 1 0.000000095 -0.000001589 0.000000930 42 1 0.000000047 0.000000924 -0.000000023 43 1 -0.000000413 0.000000989 -0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003977 RMS 0.000001219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000732 RMS 0.000000235 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 75 DE= 1.86D-11 DEPred=-1.77D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00046 0.00199 0.00205 0.00469 0.00918 Eigenvalues --- 0.01235 0.01472 0.01556 0.01668 0.01799 Eigenvalues --- 0.01835 0.01904 0.01938 0.02079 0.02084 Eigenvalues --- 0.02110 0.02145 0.02152 0.02183 0.02194 Eigenvalues --- 0.02203 0.02208 0.02234 0.02243 0.02386 Eigenvalues --- 0.02504 0.02518 0.02559 0.02584 0.02747 Eigenvalues --- 0.03029 0.03608 0.04494 0.05208 0.05497 Eigenvalues --- 0.05905 0.05984 0.06705 0.06884 0.07392 Eigenvalues --- 0.08047 0.08398 0.09104 0.10262 0.12446 Eigenvalues --- 0.13195 0.13947 0.15232 0.15837 0.15947 Eigenvalues --- 0.15973 0.15994 0.16003 0.16008 0.16068 Eigenvalues --- 0.16342 0.16896 0.19134 0.19720 0.21102 Eigenvalues --- 0.21987 0.22343 0.22614 0.22913 0.23828 Eigenvalues --- 0.23989 0.24216 0.24470 0.24755 0.24987 Eigenvalues --- 0.25195 0.25849 0.26016 0.27661 0.28758 Eigenvalues --- 0.29769 0.29806 0.30541 0.32462 0.32731 Eigenvalues --- 0.33401 0.33780 0.34364 0.34807 0.35004 Eigenvalues --- 0.35086 0.35261 0.35304 0.35382 0.35428 Eigenvalues --- 0.35465 0.35516 0.35547 0.35742 0.35959 Eigenvalues --- 0.36119 0.37001 0.39092 0.40664 0.42503 Eigenvalues --- 0.42595 0.44098 0.45131 0.45811 0.46021 Eigenvalues --- 0.46509 0.47518 0.47921 0.48930 0.50159 Eigenvalues --- 0.50900 0.51931 0.52017 0.52668 0.54237 Eigenvalues --- 0.54654 0.56394 0.56833 0.58668 0.61536 Eigenvalues --- 0.64554 0.69369 1.29843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-7.54076839D-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: 0.10048 0.80200 0.09752 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 -0.00000 0.00000 3.23947 R3 2.53502 -0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 -0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 0.00000 2.60677 R7 2.56075 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 0.00000 2.74913 R13 2.45736 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.070717D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618134 5.312586 7.284433 2 9 0 -1.113997 7.942126 3.832625 3 9 0 3.890595 9.618383 3.870328 4 8 0 3.106224 5.627730 4.901542 5 1 0 3.255441 5.388007 3.965263 6 7 0 5.272899 7.439835 0.955619 7 7 0 4.363248 6.039330 2.465097 8 7 0 4.956401 7.080646 3.087587 9 7 0 2.048751 7.544107 8.478211 10 7 0 -0.372941 9.400900 15.457656 11 6 0 4.576199 6.301032 1.187999 12 6 0 5.490148 7.904711 2.173829 13 6 0 4.935430 7.172740 4.539296 14 6 0 3.532500 6.929901 5.061230 15 6 0 2.417085 8.010126 4.922026 16 6 0 1.059374 7.519467 4.584771 17 6 0 0.115833 8.375078 4.148257 18 6 0 0.349403 9.805987 4.257561 19 6 0 1.638407 10.186030 4.202719 20 6 0 2.662347 9.349265 4.360358 21 6 0 3.065471 7.582005 6.293760 22 6 0 2.282571 6.923119 7.359869 23 6 0 0.985120 5.532052 8.862343 24 6 0 1.313421 6.768397 9.347573 25 6 0 0.950696 7.317983 10.667573 26 6 0 0.329357 6.523596 11.640418 27 6 0 -0.014668 7.054611 12.873214 28 6 0 0.265963 8.398118 13.149935 29 6 0 0.891197 9.200909 12.189863 30 6 0 1.229512 8.659362 10.958750 31 6 0 -0.087945 8.953646 14.428294 32 1 0 4.216058 5.648213 0.406195 33 1 0 6.011127 8.812963 2.439974 34 1 0 0.827468 6.468511 4.705283 35 1 0 -0.477387 10.443501 4.565411 36 1 0 3.693271 8.374093 6.689693 37 1 0 0.411239 4.748234 9.334515 38 1 0 0.117356 5.478761 11.441322 39 1 0 -0.494745 6.436561 13.623382 40 1 0 1.106751 10.240144 12.411410 41 1 0 1.713429 9.271410 10.207060 42 1 0 5.320191 8.149263 4.822490 43 1 0 5.578067 6.392563 4.956268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127767 0.000000 3 F 5.946434 5.277992 0.000000 4 O 2.826995 4.930444 4.195706 0.000000 5 H 3.701804 5.062915 4.278845 0.977932 0.000000 6 N 7.611595 7.022956 3.892604 4.852680 4.163903 7 N 5.593729 5.957431 3.873977 2.772325 1.975337 8 N 5.646554 6.176323 2.861596 2.970614 2.555113 9 N 2.567143 5.634081 5.378438 4.193246 5.145053 10 N 9.353089 11.739613 12.348733 11.737672 12.702109 11 C 6.847896 6.485798 4.320852 4.050255 3.207992 12 C 6.915915 6.809387 2.893675 4.278803 3.812735 13 C 4.690458 6.138966 2.742329 2.421626 2.517369 14 C 3.350095 4.911620 2.962164 1.379442 1.911895 15 C 3.673692 3.695938 2.421526 2.480150 2.914403 16 C 3.531389 2.338355 3.596066 2.805104 3.122439 17 C 4.633720 1.341475 3.983952 4.130108 4.337420 18 C 5.564376 2.407507 3.567238 5.047040 5.296135 19 C 5.766093 3.570407 2.346286 4.839518 5.068748 20 C 5.092678 4.064397 1.349499 3.786784 4.024851 21 C 2.868184 4.863623 3.271191 2.399817 3.204936 22 C 1.743842 5.001650 4.693302 2.898242 3.850506 23 C 1.714255 5.959262 7.075316 4.494016 5.399676 24 C 2.543381 6.138783 6.690625 4.927724 5.886101 25 C 3.989076 7.167218 7.754830 6.383602 7.345585 26 C 4.701287 8.065800 9.090348 7.343434 8.292137 27 C 6.077431 9.150325 10.142779 8.678912 9.634458 28 C 6.764096 9.429978 10.036838 9.153039 10.117112 29 C 6.301646 8.686125 8.853550 8.413893 9.368667 30 C 4.985233 7.535789 7.631959 7.028699 7.982168 31 C 8.197730 10.693182 11.302269 10.584112 11.548464 32 H 7.360164 6.738839 5.279053 4.630367 3.695600 33 H 7.417534 7.311993 2.681655 4.964221 4.653024 34 H 2.934847 2.588891 4.472314 2.436835 2.758655 35 H 6.173376 2.683119 4.499247 6.012229 6.312860 36 H 3.746029 5.608856 3.088044 3.329357 4.065824 37 H 2.444980 6.542024 8.104419 5.261911 6.109637 38 H 4.422632 8.091765 9.417735 7.191957 8.108469 39 H 6.775681 9.925176 11.156937 9.470569 10.413579 40 H 7.129392 9.154679 9.004802 9.037166 9.974844 41 H 4.921699 7.098927 6.709293 6.585197 7.511236 42 H 5.273815 6.513180 2.260237 3.356490 3.552824 43 H 4.718874 6.960420 3.799045 2.588044 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185071 6.616554 6.142316 0.000000 10 N 15.685355 14.231593 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191557 14.597070 13 C 3.609427 2.431936 1.454778 4.897538 12.343180 14 C 4.488325 2.867606 2.438336 3.775516 11.377345 15 C 4.920700 3.702443 3.267602 3.605454 10.987174 16 C 5.561554 4.195165 4.197730 4.017257 11.127037 17 C 6.137014 5.131206 5.121686 4.814062 11.366341 18 C 6.382970 5.788919 5.479119 5.081120 11.230673 19 C 5.594173 5.257300 4.679317 5.042616 11.460173 20 C 4.696079 4.176212 3.468322 4.537820 11.505027 21 C 5.778295 4.326977 3.755864 2.409768 9.955302 22 C 7.086852 5.391576 5.042476 1.300380 8.874982 23 C 9.194616 7.252161 7.177536 2.308080 7.765982 24 C 9.303397 7.563165 7.249567 1.377761 6.863454 25 C 10.631008 8.975582 8.576607 2.459708 5.388455 26 C 11.808600 10.034606 9.740162 3.741298 4.831501 27 C 13.043613 11.336924 10.975914 4.879893 3.508956 28 C 13.216999 11.684066 11.179749 5.072738 2.596025 29 C 12.186425 10.799158 10.191802 4.226262 3.509488 30 C 10.858124 9.424808 8.850833 2.840426 4.833000 31 C 14.578863 13.092915 12.552497 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176775 33 H 2.152619 3.226325 2.129031 7.332853 14.510756 34 H 5.896212 4.207657 4.476577 4.108944 11.209523 35 H 7.424176 6.873120 6.558872 5.486152 10.942528 36 H 6.020604 4.873110 4.030343 2.567512 9.719341 37 H 10.054171 8.029583 8.069867 3.351359 7.730142 38 H 11.848012 9.945574 9.786075 4.095847 5.635114 39 H 13.955088 12.176420 11.879932 5.845409 3.488080 40 H 12.507345 11.277444 10.570520 4.860662 3.489045 41 H 10.080360 8.798061 8.124236 2.466767 5.651412 42 H 3.931693 3.305277 2.069824 4.942958 12.127865 43 H 4.146697 2.794011 2.086120 5.117246 12.439603 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060382 3.622116 1.516442 0.000000 15 C 4.639583 4.124005 2.681372 1.558979 0.000000 16 C 5.038919 5.058934 3.891799 2.586688 1.482521 17 C 5.741050 5.744813 4.982674 3.820428 2.455131 18 C 6.290686 5.863792 5.295754 4.364615 2.818145 19 C 5.728208 4.914948 4.479237 3.863549 2.420392 20 C 4.797751 3.855400 3.152172 2.664904 1.472724 21 C 5.476494 4.791350 2.596611 1.470540 1.576498 22 C 6.613600 6.176333 3.880155 2.616507 2.672594 23 C 8.507805 8.406011 6.081574 4.784515 4.870059 24 C 8.800160 8.378477 6.033405 4.829403 4.727096 25 C 10.200039 9.648553 7.311291 6.184449 5.969981 26 C 11.284426 10.870031 8.489007 7.328774 7.190632 27 C 12.577289 12.062443 9.693896 8.580505 8.369458 28 C 12.886576 12.165956 9.871605 8.846077 8.513305 29 C 11.959497 11.097362 8.888221 7.934191 7.521155 30 C 10.593848 9.792720 7.559977 6.563195 6.186588 31 C 14.286218 13.505084 11.233797 10.244269 9.875958 32 H 1.080321 3.136817 4.463654 4.876405 5.404412 33 H 3.152182 1.080358 2.873084 4.069459 4.440976 34 H 5.143183 5.496501 4.171192 2.767089 2.224958 35 H 7.355657 6.912061 6.324330 5.354477 3.798217 36 H 5.945232 4.882839 2.758698 2.182528 2.210378 37 H 9.280291 9.329207 7.024290 5.723889 5.842381 38 H 11.211068 10.983558 8.586114 7.380690 7.361914 39 H 13.430249 13.002564 10.608929 9.474837 9.309590 40 H 12.390264 11.378774 9.275663 8.418261 7.923436 41 H 9.917766 8.981330 6.849034 5.938961 5.478829 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900253 3.168011 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631792 2.650238 22 C 3.090795 4.137317 4.655361 4.585753 3.876529 23 C 4.717304 5.573245 6.314640 6.618035 6.136129 24 C 4.828347 5.572121 6.005374 6.185092 5.775188 25 C 6.087108 6.657021 6.902172 7.105841 6.843743 26 C 7.162880 7.720496 8.079671 8.393236 8.150247 27 C 8.370660 8.825279 9.051636 9.365679 9.214150 28 C 8.646593 9.002960 9.003520 9.226750 9.159913 29 C 7.790569 8.120999 7.973775 8.082281 8.028707 30 C 6.477339 6.906802 6.855310 6.938434 6.787323 31 C 10.013399 10.298322 10.215751 10.443249 10.444326 32 H 5.561182 6.184712 6.860840 6.453655 5.634467 33 H 5.549157 6.153411 6.028668 4.910526 3.897413 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375734 3.700084 2.727557 37 H 5.537136 6.335498 7.166600 7.576998 7.139972 38 H 7.215550 7.847130 8.389586 8.767517 8.461550 39 H 9.234958 9.690647 9.989205 10.361358 10.210518 40 H 8.286170 8.528780 8.200447 8.226069 8.248211 41 H 5.925136 6.329678 6.127225 6.074066 5.923718 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098631 4.722051 3.021736 2.507080 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489403 5.518433 4.953961 3.764837 2.422049 30 C 5.127726 4.132241 3.772893 2.485695 1.400650 31 C 8.831538 7.726902 6.621071 5.705511 4.230507 32 H 6.302922 7.329211 9.053115 9.467226 10.897092 33 H 5.004380 6.455928 8.790447 8.600211 9.774269 34 H 2.961720 3.061179 4.264147 4.677279 6.023760 35 H 4.871057 5.274415 6.687667 6.291459 7.003190 36 H 1.085495 2.131791 4.486835 3.912323 4.945767 37 H 4.931673 3.482992 1.080118 2.212502 2.944769 38 H 6.293839 4.840721 2.721578 2.734505 2.162378 39 H 8.228641 6.868902 5.067112 4.654258 3.406319 40 H 6.951829 6.156564 5.897186 4.634957 3.406515 41 H 4.471692 3.734287 4.039988 2.676527 2.147024 42 H 2.751396 4.143531 6.477889 6.199788 7.344965 43 H 3.084930 4.113281 6.090407 6.132864 7.408642 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919753 13.240226 13.622340 12.748773 11.372902 33 H 11.053140 12.175981 12.160686 11.019280 9.770209 34 H 6.953218 8.232120 8.680485 7.967998 6.638321 35 H 8.128482 8.984335 8.856083 7.845338 6.853571 36 H 6.264977 7.329787 7.313121 6.227930 4.937239 37 H 2.911323 4.245370 5.282063 5.311280 4.313309 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604381 9.719730 9.744409 8.660262 7.392398 43 H 8.499646 9.715710 9.968795 9.065233 7.751006 31 32 33 34 35 31 C 0.000000 32 H 15.035611 0.000000 33 H 13.451331 4.168234 0.000000 34 H 10.077242 5.535124 6.123594 0.000000 35 H 9.982374 7.894447 7.019754 4.186019 0.000000 36 H 8.632463 6.869212 4.860574 3.972650 5.117559 37 H 6.624293 9.746872 9.768084 4.956045 7.481315 38 H 4.586826 11.772939 11.264000 6.845296 8.501795 39 H 2.673777 14.053725 13.154553 9.015639 9.904681 40 H 2.673985 13.224175 11.203540 8.584148 8.006906 41 H 4.600515 10.744658 8.888646 6.237846 6.164550 42 H 11.052893 5.194037 2.567932 4.798252 6.240314 43 H 11.330583 4.807525 3.518184 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614233 2.249149 0.000000 39 H 8.328838 4.697407 2.460373 0.000000 40 H 6.550594 6.333411 4.958905 4.301268 0.000000 41 H 4.134831 4.787083 4.295933 4.958191 2.483075 42 H 2.486738 7.484863 8.832327 10.686558 8.928414 43 H 3.237851 6.969145 8.527034 10.582997 9.506613 41 42 43 41 H 0.000000 42 H 6.577351 0.000000 43 H 7.126991 1.780559 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): 0.3272169 0.0637437 0.0618389 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 2865.8975551833 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000025 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 920 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2928 1772. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 -0.000000067 -0.000000181 -0.000000991 2 9 -0.000000134 0.000001503 0.000000337 3 9 -0.000000097 0.000001401 0.000000857 4 8 -0.000000094 0.000000928 -0.000001072 5 1 -0.000000215 0.000001338 -0.000001028 6 7 -0.000000219 0.000002731 -0.000000261 7 7 -0.000000310 0.000002077 -0.000000896 8 7 -0.000000190 0.000001801 -0.000000397 9 7 0.000000084 -0.000000746 -0.000000042 10 7 0.000000502 -0.000003923 0.000000941 11 6 -0.000000386 0.000002447 -0.000000703 12 6 -0.000000211 0.000002114 0.000000076 13 6 -0.000000180 0.000001051 -0.000000287 14 6 -0.000000171 0.000000902 -0.000000355 15 6 -0.000000019 0.000000812 0.000000163 16 6 -0.000000154 0.000001149 0.000000037 17 6 -0.000000124 0.000001278 0.000000435 18 6 -0.000000080 0.000001271 0.000001159 19 6 -0.000000176 0.000001319 0.000001180 20 6 -0.000000060 0.000001121 0.000000820 21 6 -0.000000005 0.000000303 -0.000000029 22 6 0.000000054 -0.000000183 -0.000000337 23 6 0.000000084 -0.000000868 -0.000000922 24 6 0.000000076 -0.000001119 -0.000000258 25 6 0.000000192 -0.000001714 -0.000000051 26 6 0.000000263 -0.000002114 -0.000000486 27 6 0.000000289 -0.000002743 -0.000000114 28 6 0.000000360 -0.000002907 0.000000385 29 6 0.000000332 -0.000002387 0.000000797 30 6 0.000000211 -0.000001955 0.000000521 31 6 0.000000361 -0.000003392 0.000000907 32 1 -0.000000366 0.000002974 -0.000001035 33 1 -0.000000219 0.000001983 0.000000367 34 1 -0.000000130 0.000001068 -0.000000458 35 1 -0.000000047 0.000001143 0.000001475 36 1 -0.000000018 0.000000065 0.000000286 37 1 0.000000047 -0.000001091 -0.000001221 38 1 0.000000172 -0.000002067 -0.000000870 39 1 0.000000310 -0.000003061 -0.000000384 40 1 0.000000338 -0.000002525 0.000001301 41 1 0.000000205 -0.000001508 0.000000803 42 1 -0.000000097 0.000000881 0.000000099 43 1 -0.000000111 0.000000825 -0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003923 RMS 0.000001147 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 0.000000034 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 29 76 DE= -5.28D-11 DEPred=-1.07D-10 R= 4.93D-01 Trust test= 4.93D-01 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00039 0.00198 0.00261 0.00343 0.00882 Eigenvalues --- 0.01179 0.01431 0.01555 0.01671 0.01797 Eigenvalues --- 0.01834 0.01905 0.01936 0.02073 0.02083 Eigenvalues --- 0.02111 0.02145 0.02152 0.02183 0.02188 Eigenvalues --- 0.02202 0.02208 0.02230 0.02250 0.02369 Eigenvalues --- 0.02504 0.02517 0.02561 0.02578 0.02696 Eigenvalues --- 0.02995 0.03620 0.04474 0.05269 0.05522 Eigenvalues --- 0.05849 0.05993 0.06737 0.06858 0.07423 Eigenvalues --- 0.08097 0.08396 0.09164 0.10253 0.12480 Eigenvalues --- 0.12985 0.14236 0.15024 0.15830 0.15915 Eigenvalues --- 0.15976 0.15995 0.16003 0.16008 0.16074 Eigenvalues --- 0.16356 0.16949 0.19068 0.19803 0.20963 Eigenvalues --- 0.22015 0.22253 0.22774 0.22868 0.23880 Eigenvalues --- 0.24034 0.24275 0.24532 0.24788 0.24983 Eigenvalues --- 0.25145 0.25860 0.26231 0.27552 0.28877 Eigenvalues --- 0.29763 0.30239 0.30579 0.32173 0.32750 Eigenvalues --- 0.32813 0.33436 0.34347 0.34639 0.34979 Eigenvalues --- 0.35046 0.35264 0.35307 0.35368 0.35430 Eigenvalues --- 0.35431 0.35472 0.35567 0.35734 0.35958 Eigenvalues --- 0.36097 0.36216 0.39199 0.40594 0.42501 Eigenvalues --- 0.42623 0.44606 0.45614 0.45831 0.46196 Eigenvalues --- 0.46554 0.47681 0.47912 0.49135 0.50104 Eigenvalues --- 0.51023 0.51861 0.52090 0.52740 0.54304 Eigenvalues --- 0.54751 0.56398 0.56863 0.58648 0.61044 Eigenvalues --- 0.64526 0.68653 1.29777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.62776601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.91680 0.08320 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.022269D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618125 5.312589 7.284430 2 9 0 -1.114001 7.942125 3.832621 3 9 0 3.890590 9.618383 3.870323 4 8 0 3.106221 5.627731 4.901540 5 1 0 3.255439 5.388008 3.965261 6 7 0 5.272918 7.439829 0.955623 7 7 0 4.363247 6.039334 2.465097 8 7 0 4.956402 7.080647 3.087590 9 7 0 2.048747 7.544108 8.478210 10 7 0 -0.372929 9.400897 15.457662 11 6 0 4.576209 6.301031 1.188000 12 6 0 5.490161 7.904707 2.173833 13 6 0 4.935426 7.172742 4.539298 14 6 0 3.532496 6.929902 5.061229 15 6 0 2.417081 8.010127 4.922022 16 6 0 1.059370 7.519467 4.584767 17 6 0 0.115829 8.375077 4.148253 18 6 0 0.349398 9.805987 4.257557 19 6 0 1.638402 10.186030 4.202714 20 6 0 2.662343 9.349265 4.360354 21 6 0 3.065465 7.582006 6.293758 22 6 0 2.282565 6.923121 7.359867 23 6 0 0.985113 5.532054 8.862341 24 6 0 1.313417 6.768399 9.347573 25 6 0 0.950695 7.317983 10.667573 26 6 0 0.329361 6.523594 11.640421 27 6 0 -0.014661 7.054609 12.873218 28 6 0 0.265968 8.398117 13.149938 29 6 0 0.891197 9.200909 12.189864 30 6 0 1.229509 8.659363 10.958750 31 6 0 -0.087936 8.953643 14.428299 32 1 0 4.216069 5.648213 0.406195 33 1 0 6.011144 8.812956 2.439980 34 1 0 0.827464 6.468511 4.705279 35 1 0 -0.477391 10.443501 4.565409 36 1 0 3.693265 8.374094 6.689692 37 1 0 0.411231 4.748237 9.334513 38 1 0 0.117362 5.478759 11.441325 39 1 0 -0.494733 6.436557 13.623387 40 1 0 1.106749 10.240144 12.411411 41 1 0 1.713422 9.271413 10.207058 42 1 0 5.320186 8.149265 4.822492 43 1 0 5.578063 6.392566 4.956273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127763 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826997 4.930445 4.195706 0.000000 5 H 3.701806 5.062916 4.278843 0.977932 0.000000 6 N 7.611600 7.022973 3.892608 4.852683 4.163905 7 N 5.593730 5.957431 3.873972 2.772325 1.975336 8 N 5.646556 6.176327 2.861595 2.970615 2.555114 9 N 2.567143 5.634083 5.378441 4.193247 5.145054 10 N 9.353089 11.739624 12.348738 11.737673 12.702110 11 C 6.847900 6.485808 4.320850 4.050256 3.207993 12 C 6.915919 6.809401 2.893681 4.278805 3.812738 13 C 4.690459 6.138967 2.742330 2.421625 2.517369 14 C 3.350096 4.911620 2.962165 1.379442 1.911895 15 C 3.673692 3.695939 2.421526 2.480150 2.914402 16 C 3.531388 2.338355 3.596065 2.805104 3.122439 17 C 4.633717 1.341475 3.983952 4.130108 4.337421 18 C 5.564373 2.407507 3.567238 5.047039 5.296135 19 C 5.766091 3.570406 2.346286 4.839518 5.068747 20 C 5.092678 4.064397 1.349499 3.786783 4.024850 21 C 2.868184 4.863622 3.271192 2.399818 3.204936 22 C 1.743842 5.001649 4.693304 2.898243 3.850507 23 C 1.714255 5.959262 7.075318 4.494018 5.399678 24 C 2.543381 6.138785 6.690628 4.927725 5.886103 25 C 3.989076 7.167224 7.754833 6.383603 7.345586 26 C 4.701287 8.065808 9.090351 7.343435 8.292139 27 C 6.077432 9.150335 10.142783 8.678913 9.634459 28 C 6.764096 9.429986 10.036842 9.153040 10.117113 29 C 6.301646 8.686131 8.853554 8.413894 9.368669 30 C 4.985232 7.535793 7.631963 7.028700 7.982170 31 C 8.197730 10.693192 11.302274 10.584113 11.548466 32 H 7.360168 6.738848 5.279050 4.630368 3.695601 33 H 7.417539 7.312010 2.681668 4.964223 4.653027 34 H 2.934846 2.588891 4.472313 2.436834 2.758654 35 H 6.173372 2.683119 4.499247 6.012229 6.312860 36 H 3.746029 5.608855 3.088047 3.329357 4.065824 37 H 2.444980 6.542023 8.104421 5.261913 6.109639 38 H 4.422632 8.091774 9.417739 7.191958 8.108470 39 H 6.775681 9.925187 11.156941 9.470570 10.413580 40 H 7.129392 9.154685 9.004806 9.037167 9.974845 41 H 4.921699 7.098928 6.709297 6.585198 7.511237 42 H 5.273815 6.513180 2.260239 3.356490 3.552824 43 H 4.718875 6.960421 3.799046 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185076 6.616553 6.142316 0.000000 10 N 15.685359 14.231591 13.667626 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815399 15.418378 12 C 1.321871 2.198724 1.341240 7.191560 14.597072 13 C 3.609427 2.431936 1.454778 4.897536 12.343175 14 C 4.488328 2.867605 2.438336 3.775516 11.377345 15 C 4.920708 3.702441 3.267602 3.605456 10.987179 16 C 5.561565 4.195163 4.197733 4.017259 11.127044 17 C 6.137030 5.131205 5.121689 4.814064 11.366350 18 C 6.382986 5.788918 5.479122 5.081121 11.230681 19 C 5.594186 5.257298 4.679319 5.042618 11.460180 20 C 4.696088 4.176209 3.468323 4.537823 11.505033 21 C 5.778299 4.326976 3.755865 2.409768 9.955302 22 C 7.086856 5.391575 5.042477 1.300380 8.874982 23 C 9.194621 7.252161 7.177536 2.308080 7.765982 24 C 9.303401 7.563165 7.249567 1.377761 6.863454 25 C 10.631013 8.975582 8.576606 2.459708 5.388456 26 C 11.808604 10.034605 9.740161 3.741298 4.831502 27 C 13.043617 11.336923 10.975913 4.879893 3.508956 28 C 13.217003 11.684065 11.179747 5.072738 2.596025 29 C 12.186429 10.799157 10.191801 4.226262 3.509489 30 C 10.858128 9.424807 8.850832 2.840426 4.833000 31 C 14.578867 13.092914 12.552495 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570247 16.176779 33 H 2.152620 3.226325 2.129031 7.332857 14.510758 34 H 5.896222 4.207655 4.476578 4.108947 11.209530 35 H 7.424193 6.873119 6.558875 5.486152 10.942537 36 H 6.020606 4.873108 4.030343 2.567511 9.719339 37 H 10.054176 8.029585 8.069868 3.351359 7.730142 38 H 11.848016 9.945574 9.786074 4.095847 5.635114 39 H 13.955092 12.176419 11.879931 5.845409 3.488081 40 H 12.507349 11.277443 10.570519 4.860662 3.489044 41 H 10.080365 8.798060 8.124236 2.466768 5.651412 42 H 3.931693 3.305276 2.069824 4.942954 12.127859 43 H 4.146694 2.794013 2.086120 5.117242 12.439595 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060383 3.622120 1.516442 0.000000 15 C 4.639586 4.124012 2.681372 1.558979 0.000000 16 C 5.038925 5.058945 3.891799 2.586688 1.482521 17 C 5.741058 5.744826 4.982674 3.820428 2.455131 18 C 6.290693 5.863805 5.295754 4.364615 2.818145 19 C 5.728212 4.914961 4.479237 3.863548 2.420392 20 C 4.797754 3.855409 3.152172 2.664904 1.472724 21 C 5.476496 4.791353 2.596610 1.470540 1.576498 22 C 6.613602 6.176336 3.880153 2.616507 2.672594 23 C 8.507808 8.406014 6.081573 4.784516 4.870060 24 C 8.800163 8.378480 6.033403 4.829404 4.727098 25 C 10.200042 9.648556 7.311288 6.184449 5.969984 26 C 11.284429 10.870032 8.489003 7.328774 7.190635 27 C 12.577292 12.062445 9.693892 8.580504 8.369462 28 C 12.886578 12.165958 9.871601 8.846077 8.513308 29 C 11.959499 11.097364 8.888218 7.934191 7.521158 30 C 10.593850 9.792723 7.559975 6.563196 6.186591 31 C 14.286220 13.505086 11.233793 10.244269 9.875962 32 H 1.080321 3.136817 4.463654 4.876406 5.404414 33 H 3.152183 1.080358 2.873084 4.069464 4.440986 34 H 5.143188 5.496510 4.171192 2.767088 2.224958 35 H 7.355665 6.912075 6.324329 5.354475 3.798217 36 H 5.945233 4.882842 2.758697 2.182529 2.210378 37 H 9.280295 9.329210 7.024290 5.723890 5.842382 38 H 11.211071 10.983560 8.586110 7.380690 7.361918 39 H 13.430252 13.002565 10.608924 9.474836 9.309593 40 H 12.390266 11.378777 9.275660 8.418261 7.923439 41 H 9.917768 8.981334 6.849032 5.938962 5.478831 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900253 3.168007 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732627 4.058228 3.631791 2.650238 22 C 3.090795 4.137316 4.655360 4.585753 3.876530 23 C 4.717305 5.573245 6.314639 6.618035 6.136130 24 C 4.828350 5.572123 6.005375 6.185094 5.775190 25 C 6.087113 6.657025 6.902175 7.105845 6.843746 26 C 7.162885 7.720503 8.079677 8.393241 8.150251 27 C 8.370667 8.825287 9.051642 9.365685 9.214155 28 C 8.646599 9.002967 9.003527 9.226756 9.159917 29 C 7.790574 8.121004 7.973780 8.082286 8.028711 30 C 6.477342 6.906806 6.855313 6.938438 6.787327 31 C 10.013405 10.298330 10.215759 10.443256 10.444331 32 H 5.561187 6.184719 6.860846 6.453658 5.634468 33 H 5.549170 6.153427 6.028686 4.910543 3.897427 34 H 1.082964 2.109905 3.401139 3.837986 3.432855 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375732 3.700084 2.727558 37 H 5.537137 6.335497 7.166598 7.576997 7.139973 38 H 7.215556 7.847137 8.389592 8.767522 8.461554 39 H 9.234965 9.690656 9.989213 10.361365 10.210523 40 H 8.286174 8.528785 8.200451 8.226073 8.248215 41 H 5.925138 6.329680 6.127226 6.074068 5.923721 42 H 4.313666 5.252706 5.269972 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098631 4.722051 3.021736 2.507079 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792432 29 C 6.489403 5.518433 4.953961 3.764837 2.422049 30 C 5.127726 4.132242 3.772893 2.485695 1.400650 31 C 8.831539 7.726902 6.621072 5.705511 4.230507 32 H 6.302924 7.329214 9.053120 9.467230 10.897096 33 H 5.004385 6.455932 8.790451 8.600214 9.774272 34 H 2.961720 3.061180 4.264149 4.677283 6.023765 35 H 4.871054 5.274412 6.687664 6.291459 7.003192 36 H 1.085495 2.131791 4.486834 3.912322 4.945766 37 H 4.931673 3.482993 1.080118 2.212501 2.944769 38 H 6.293838 4.840721 2.721579 2.734505 2.162378 39 H 8.228641 6.868902 5.067113 4.654258 3.406319 40 H 6.951830 6.156564 5.897186 4.634957 3.406515 41 H 4.471693 3.734287 4.039988 2.676527 2.147024 42 H 2.751394 4.143530 6.477887 6.199785 7.344961 43 H 3.084929 4.113279 6.090406 6.132860 7.408636 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919758 13.240230 13.622344 12.748776 11.372905 33 H 11.053142 12.175983 12.160688 11.019284 9.770213 34 H 6.953225 8.232127 8.680491 7.968004 6.638326 35 H 8.128488 8.984342 8.856090 7.845342 6.853573 36 H 6.264975 7.329785 7.313120 6.227929 4.937238 37 H 2.911324 4.245370 5.282063 5.311279 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604376 9.719724 9.744403 8.660258 7.392394 43 H 8.499640 9.715703 9.968788 9.065228 7.751001 31 32 33 34 35 31 C 0.000000 32 H 15.035615 0.000000 33 H 13.451333 4.168234 0.000000 34 H 10.077249 5.535129 6.123605 0.000000 35 H 9.982382 7.894454 7.019773 4.186019 0.000000 36 H 8.632461 6.869213 4.860578 3.972651 5.117557 37 H 6.624293 9.746877 9.768088 4.956047 7.481312 38 H 4.586826 11.772944 11.264002 6.845303 8.501800 39 H 2.673777 14.053730 13.154554 9.015647 9.904689 40 H 2.673985 13.224179 11.203543 8.584153 8.006910 41 H 4.600515 10.744661 8.888650 6.237849 6.164549 42 H 11.052887 5.194037 2.567932 4.798251 6.240313 43 H 11.330575 4.807526 3.518178 4.757831 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614231 2.249150 0.000000 39 H 8.328836 4.697407 2.460373 0.000000 40 H 6.550593 6.333410 4.958905 4.301268 0.000000 41 H 4.134831 4.787082 4.295933 4.958191 2.483075 42 H 2.486736 7.484862 8.832322 10.686552 8.928410 43 H 3.237848 6.969144 8.527027 10.582989 9.506607 41 42 43 41 H 0.000000 42 H 6.577348 0.000000 43 H 7.126988 1.780559 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): 0.3272165 0.0637437 0.0618389 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 2865.8971517388 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000008 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1794 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2018 750. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000155 -0.000001044 2 9 -0.000000153 0.000001492 0.000000332 3 9 -0.000000114 0.000001359 0.000000859 4 8 -0.000000172 0.000000784 -0.000000907 5 1 -0.000000214 0.000001381 -0.000001088 6 7 -0.000000435 0.000002709 -0.000000228 7 7 -0.000000170 0.000001912 -0.000000749 8 7 -0.000000232 0.000001667 -0.000000386 9 7 0.000000050 -0.000000658 0.000000078 10 7 0.000000441 -0.000003890 0.000001004 11 6 -0.000000237 0.000002790 -0.000000788 12 6 -0.000000259 0.000002101 -0.000000097 13 6 -0.000000073 0.000000991 -0.000000340 14 6 -0.000000030 0.000000991 -0.000000400 15 6 -0.000000227 0.000000879 0.000000117 16 6 -0.000000045 0.000001048 0.000000046 17 6 -0.000000172 0.000001395 0.000000471 18 6 -0.000000073 0.000001312 0.000001089 19 6 -0.000000009 0.000001154 0.000001282 20 6 -0.000000124 0.000001285 0.000000776 21 6 -0.000000019 0.000000227 0.000000018 22 6 0.000000000 -0.000000296 -0.000000370 23 6 0.000000049 -0.000000896 -0.000000847 24 6 0.000000129 -0.000001125 -0.000000420 25 6 0.000000195 -0.000001718 -0.000000071 26 6 0.000000185 -0.000002183 -0.000000339 27 6 0.000000285 -0.000002711 -0.000000143 28 6 0.000000313 -0.000002803 0.000000536 29 6 0.000000288 -0.000002452 0.000000850 30 6 0.000000260 -0.000001806 0.000000568 31 6 0.000000491 -0.000003533 0.000000590 32 1 -0.000000387 0.000002981 -0.000000970 33 1 -0.000000210 0.000001993 0.000000368 34 1 -0.000000144 0.000001041 -0.000000444 35 1 -0.000000071 0.000001144 0.000001461 36 1 0.000000009 0.000000089 0.000000259 37 1 0.000000077 -0.000001080 -0.000001253 38 1 0.000000186 -0.000002048 -0.000000882 39 1 0.000000319 -0.000003051 -0.000000415 40 1 0.000000339 -0.000002545 0.000001277 41 1 0.000000208 -0.000001531 0.000000813 42 1 -0.000000096 0.000000914 0.000000095 43 1 -0.000000142 0.000000841 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003890 RMS 0.000001147 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 0.000000044 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 29 77 DE= -5.46D-12 DEPred=-3.02D-12 R= 1.81D+00 Trust test= 1.81D+00 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00039 0.00186 0.00261 0.00454 0.00876 Eigenvalues --- 0.01120 0.01445 0.01563 0.01677 0.01799 Eigenvalues --- 0.01834 0.01896 0.01938 0.02072 0.02084 Eigenvalues --- 0.02111 0.02145 0.02153 0.02181 0.02185 Eigenvalues --- 0.02201 0.02208 0.02231 0.02255 0.02367 Eigenvalues --- 0.02500 0.02517 0.02568 0.02582 0.02707 Eigenvalues --- 0.03001 0.03645 0.04461 0.05312 0.05645 Eigenvalues --- 0.05887 0.05978 0.06710 0.06828 0.07413 Eigenvalues --- 0.08104 0.08392 0.09156 0.10304 0.12507 Eigenvalues --- 0.12968 0.14375 0.14966 0.15824 0.15938 Eigenvalues --- 0.15989 0.15996 0.16004 0.16009 0.16082 Eigenvalues --- 0.16365 0.16963 0.19100 0.19954 0.20957 Eigenvalues --- 0.22004 0.22237 0.22762 0.22906 0.23860 Eigenvalues --- 0.24042 0.24293 0.24518 0.24804 0.24983 Eigenvalues --- 0.25189 0.25917 0.26294 0.27575 0.28802 Eigenvalues --- 0.29842 0.30166 0.30558 0.32349 0.32841 Eigenvalues --- 0.33235 0.33413 0.34323 0.34624 0.34981 Eigenvalues --- 0.35061 0.35267 0.35306 0.35368 0.35429 Eigenvalues --- 0.35447 0.35483 0.35564 0.35733 0.35957 Eigenvalues --- 0.36114 0.36409 0.39155 0.40583 0.42506 Eigenvalues --- 0.42595 0.44221 0.45765 0.45912 0.46260 Eigenvalues --- 0.46574 0.47505 0.47929 0.48960 0.50287 Eigenvalues --- 0.51081 0.51789 0.51989 0.52704 0.54267 Eigenvalues --- 0.54810 0.56410 0.56892 0.58583 0.61048 Eigenvalues --- 0.64521 0.68749 1.29903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-3.37180535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.88007867D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 -0.00000 0.00000 0.00000 0.00000 2.94605 R22 2.77892 0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 0.00000 0.00000 -0.00000 -0.00000 2.78304 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 0.00000 0.00000 0.00000 2.54165 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 0.00000 0.00000 0.00000 2.51659 R32 2.79248 -0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58539 0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 0.00000 0.00000 0.00000 0.00000 2.78760 R37 2.64801 0.00000 0.00000 0.00000 0.00000 2.64801 R38 2.64685 0.00000 0.00000 0.00000 0.00000 2.64685 R39 2.61856 -0.00000 0.00000 -0.00000 -0.00000 2.61856 R40 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 -0.00000 0.00000 0.00000 0.00000 2.64585 R42 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R43 2.64368 -0.00000 0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 -0.00000 0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 -0.00000 0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 -0.00000 0.00000 0.00000 0.00000 1.87034 A3 1.79467 -0.00000 0.00000 -0.00000 -0.00000 1.79467 A4 1.79475 -0.00000 0.00000 -0.00000 -0.00000 1.79475 A5 1.91189 -0.00000 0.00000 -0.00000 -0.00000 1.91189 A6 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09724 A7 2.27402 -0.00000 0.00000 0.00000 0.00000 2.27403 A8 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99894 0.00000 0.00000 0.00000 0.00000 1.99894 A10 2.15931 -0.00000 0.00000 0.00000 0.00000 2.15931 A11 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21673 -0.00000 0.00000 -0.00000 -0.00000 2.21673 A14 2.14194 -0.00000 0.00000 0.00000 0.00000 2.14194 A15 1.92480 -0.00000 0.00000 -0.00000 -0.00000 1.92480 A16 1.88779 0.00000 0.00000 0.00000 0.00000 1.88779 A17 1.90383 0.00000 0.00000 0.00000 0.00000 1.90383 A18 1.96234 -0.00000 0.00000 0.00000 0.00000 1.96234 A19 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A20 1.91090 -0.00000 0.00000 0.00000 0.00000 1.91090 A21 1.97927 0.00000 0.00000 -0.00000 -0.00000 1.97927 A22 2.00717 -0.00000 0.00000 -0.00000 -0.00000 2.00717 A23 2.00148 -0.00000 0.00000 -0.00000 -0.00000 2.00148 A24 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A25 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A26 2.03335 0.00000 0.00000 -0.00000 -0.00000 2.03335 A27 2.14713 -0.00000 0.00000 0.00000 0.00000 2.14713 A28 1.94625 0.00000 0.00000 0.00000 0.00000 1.94626 A29 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A30 2.10631 -0.00000 0.00000 -0.00000 -0.00000 2.10631 A31 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A32 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A33 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A34 2.11021 -0.00000 0.00000 -0.00000 -0.00000 2.11021 A35 2.07440 0.00000 0.00000 -0.00000 -0.00000 2.07440 A36 2.08110 0.00000 0.00000 0.00000 0.00000 2.08110 A37 2.01416 -0.00000 0.00000 0.00000 0.00000 2.01416 A38 2.06650 0.00000 0.00000 -0.00000 -0.00000 2.06650 A39 2.18219 0.00000 0.00000 -0.00000 -0.00000 2.18219 A40 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15857 A41 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 A42 2.13119 0.00000 0.00000 -0.00000 -0.00000 2.13118 A43 2.08109 0.00000 0.00000 0.00000 0.00000 2.08110 A44 2.18367 0.00000 0.00000 0.00000 0.00000 2.18367 A45 2.03266 -0.00000 0.00000 0.00000 0.00000 2.03266 A46 2.13050 -0.00000 0.00000 -0.00000 -0.00000 2.13050 A47 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A48 1.94832 0.00000 0.00000 0.00000 0.00000 1.94833 A49 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A50 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A51 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10095 A54 2.25007 0.00000 0.00000 0.00000 0.00000 2.25007 A55 1.99662 0.00000 0.00000 -0.00000 -0.00000 1.99661 A56 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 A57 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A58 2.11656 0.00000 0.00000 0.00000 0.00000 2.11656 A59 2.08734 -0.00000 0.00000 0.00000 0.00000 2.08734 A60 2.07928 -0.00000 0.00000 -0.00000 -0.00000 2.07928 A61 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A62 2.10061 -0.00000 0.00000 0.00000 0.00000 2.10061 A63 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A64 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A65 2.10262 -0.00000 0.00000 0.00000 0.00000 2.10262 A66 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A67 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09969 A68 2.09098 -0.00000 0.00000 -0.00000 -0.00000 2.09098 A69 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A70 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A71 2.09284 0.00000 0.00000 -0.00000 -0.00000 2.09284 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 2.10591 -0.00000 0.00000 0.00000 0.00000 2.10591 A74 2.07795 0.00000 0.00000 -0.00000 -0.00000 2.07795 A75 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A76 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00907 0.00000 0.00000 -0.00000 -0.00000 0.00907 D2 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D3 -0.01021 -0.00000 0.00000 0.00000 0.00000 -0.01021 D4 3.12742 -0.00000 0.00000 0.00001 0.00001 3.12744 D5 -0.89479 0.00000 0.00000 0.00000 0.00000 -0.89478 D6 1.65035 -0.00000 0.00000 0.00000 0.00000 1.65035 D7 2.87010 -0.00000 0.00000 0.00000 0.00000 2.87010 D8 -0.00694 0.00000 0.00000 -0.00000 -0.00000 -0.00694 D9 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D10 0.00581 -0.00000 0.00000 0.00000 0.00000 0.00581 D11 -3.13010 0.00000 0.00000 -0.00000 -0.00000 -3.13010 D12 -0.00114 -0.00000 0.00000 0.00000 0.00000 -0.00114 D13 3.13396 -0.00000 0.00000 -0.00001 -0.00001 3.13395 D14 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D15 -3.13624 0.00000 0.00000 -0.00000 -0.00000 -3.13624 D16 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D17 3.13306 -0.00000 0.00000 0.00000 0.00000 3.13306 D18 -3.13737 0.00000 0.00000 0.00001 0.00001 -3.13736 D19 -0.00117 0.00000 0.00000 0.00001 0.00001 -0.00116 D20 -0.83325 -0.00000 0.00000 -0.00001 -0.00001 -0.83326 D21 -2.98571 0.00000 0.00000 -0.00001 -0.00001 -2.98573 D22 1.22036 -0.00000 0.00000 -0.00002 -0.00002 1.22034 D23 2.30032 -0.00000 0.00000 -0.00003 -0.00003 2.30029 D24 0.14785 -0.00000 0.00000 -0.00003 -0.00003 0.14783 D25 -1.92926 -0.00000 0.00000 -0.00003 -0.00003 -1.92929 D26 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D27 -3.13513 -0.00000 0.00000 -0.00001 -0.00001 -3.13513 D28 -0.00300 0.00000 0.00000 0.00001 0.00001 -0.00300 D29 -3.13761 0.00000 0.00000 0.00000 0.00000 -3.13760 D30 1.20424 0.00000 0.00000 0.00000 0.00000 1.20424 D31 -1.29873 0.00000 0.00000 0.00001 0.00001 -1.29873 D32 -2.60249 0.00000 0.00000 0.00000 0.00000 -2.60249 D33 -2.97051 -0.00000 0.00000 0.00000 0.00000 -2.97051 D34 0.80970 -0.00000 0.00000 0.00001 0.00001 0.80971 D35 -0.49406 -0.00000 0.00000 0.00000 0.00000 -0.49405 D36 -0.86790 -0.00000 0.00000 0.00000 0.00000 -0.86790 D37 2.91231 0.00000 0.00000 0.00001 0.00001 2.91232 D38 1.60855 0.00000 0.00000 0.00000 0.00000 1.60856 D39 -0.04122 -0.00000 0.00000 -0.00000 -0.00000 -0.04122 D40 -2.56092 -0.00000 0.00000 -0.00000 -0.00000 -2.56093 D41 2.45235 -0.00000 0.00000 -0.00000 -0.00000 2.45235 D42 -0.06735 -0.00000 0.00000 -0.00001 -0.00001 -0.06736 D43 0.07413 -0.00000 0.00000 -0.00001 -0.00001 0.07413 D44 2.66745 0.00000 0.00000 0.00000 0.00000 2.66745 D45 -2.39448 -0.00000 0.00000 -0.00001 -0.00001 -2.39449 D46 0.19883 -0.00000 0.00000 0.00000 0.00000 0.19883 D47 -2.87590 0.00000 0.00000 0.00000 0.00000 -2.87590 D48 0.28044 0.00000 0.00000 0.00000 0.00000 0.28044 D49 -0.28707 0.00000 0.00000 0.00001 0.00001 -0.28706 D50 2.86927 0.00000 0.00000 0.00001 0.00001 2.86927 D51 2.29126 -0.00000 0.00000 0.00000 0.00000 2.29126 D52 -0.83559 -0.00000 0.00000 0.00001 0.00001 -0.83559 D53 0.07328 0.00000 0.00000 -0.00001 -0.00001 0.07328 D54 3.07233 0.00000 0.00000 -0.00000 -0.00000 3.07233 D55 -2.47345 -0.00000 0.00000 -0.00001 -0.00001 -2.47346 D56 0.52560 -0.00000 0.00000 -0.00000 -0.00000 0.52559 D57 1.24221 -0.00000 0.00000 -0.00001 -0.00001 1.24220 D58 -2.04192 0.00000 0.00000 -0.00000 -0.00000 -2.04193 D59 -0.20288 0.00000 0.00000 -0.00000 -0.00000 -0.20288 D60 -2.55640 0.00000 0.00000 0.00000 0.00000 -2.55640 D61 2.32291 0.00000 0.00000 -0.00000 -0.00000 2.32290 D62 -0.03062 0.00000 0.00000 0.00000 0.00000 -0.03061 D63 3.13487 -0.00000 0.00000 0.00000 0.00000 3.13487 D64 -0.20872 0.00000 0.00000 -0.00000 -0.00000 -0.20872 D65 -0.02157 -0.00000 0.00000 -0.00000 -0.00000 -0.02157 D66 2.91802 0.00000 0.00000 -0.00000 -0.00000 2.91802 D67 -2.83055 -0.00000 0.00000 -0.00000 -0.00000 -2.83056 D68 0.51542 0.00000 0.00000 -0.00000 -0.00000 0.51542 D69 0.50887 -0.00000 0.00000 -0.00000 -0.00000 0.50887 D70 -2.42834 -0.00000 0.00000 -0.00000 -0.00000 -2.42834 D71 -0.27323 0.00000 0.00000 0.00000 0.00000 -0.27323 D72 2.64857 -0.00000 0.00000 0.00000 0.00000 2.64857 D73 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 D74 -0.25356 0.00000 0.00000 0.00000 0.00000 -0.25356 D75 -0.12377 0.00000 0.00000 0.00002 0.00002 -0.12374 D76 3.00472 0.00000 0.00000 0.00003 0.00003 3.00475 D77 1.19503 0.00000 0.00000 0.00002 0.00002 1.19506 D78 -1.95966 0.00000 0.00000 0.00003 0.00003 -1.95964 D79 -2.73950 -0.00000 0.00000 0.00002 0.00002 -2.73949 D80 0.38899 0.00000 0.00000 0.00002 0.00002 0.38901 D81 0.00978 -0.00000 0.00000 -0.00001 -0.00001 0.00978 D82 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D83 -3.12742 0.00000 0.00000 -0.00002 -0.00002 -3.12744 D84 0.00657 -0.00000 0.00000 -0.00001 -0.00001 0.00655 D85 -3.02173 -0.00000 0.00000 -0.00014 -0.00014 -3.02186 D86 0.12082 -0.00000 0.00000 -0.00013 -0.00013 0.12068 D87 0.12779 -0.00000 0.00000 -0.00014 -0.00014 0.12765 D88 -3.01286 -0.00000 0.00000 -0.00014 -0.00014 -3.01299 D89 -3.13370 0.00000 0.00000 -0.00000 -0.00000 -3.13370 D90 0.01647 0.00000 0.00000 -0.00001 -0.00001 0.01646 D91 0.00695 0.00000 0.00000 -0.00001 -0.00001 0.00694 D92 -3.12607 -0.00000 0.00000 -0.00002 -0.00002 -3.12608 D93 3.13518 -0.00000 0.00000 0.00000 0.00000 3.13518 D94 -0.00504 -0.00000 0.00000 0.00000 0.00000 -0.00504 D95 -0.00548 -0.00000 0.00000 0.00001 0.00001 -0.00548 D96 3.13748 -0.00000 0.00000 0.00001 0.00001 3.13749 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00357 D98 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 0.00000 0.00000 0.00001 0.00001 3.12957 D100 -0.00786 0.00000 0.00000 0.00001 0.00001 -0.00785 D101 -0.00133 -0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 0.00001 0.00001 3.13612 D104 -0.00315 -0.00000 0.00000 0.00000 0.00000 -0.00314 D105 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D109 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000468 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-2.485714D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618208 5.312559 7.284458 2 9 0 -1.114002 7.942069 3.832669 3 9 0 3.890570 9.618393 3.870333 4 8 0 3.106259 5.627727 4.901547 5 1 0 3.255470 5.388006 3.965266 6 7 0 5.272848 7.439868 0.955598 7 7 0 4.363254 6.039339 2.465088 8 7 0 4.956394 7.080667 3.087571 9 7 0 2.048769 7.544102 8.478213 10 7 0 -0.372987 9.400934 15.457625 11 6 0 4.576178 6.301050 1.187987 12 6 0 5.490108 7.904747 2.173805 13 6 0 4.935441 7.172759 4.539280 14 6 0 3.532520 6.929903 5.061230 15 6 0 2.417089 8.010115 4.922036 16 6 0 1.059381 7.519438 4.584795 17 6 0 0.115826 8.375037 4.148288 18 6 0 0.349378 9.805949 4.257588 19 6 0 1.638377 10.186010 4.202736 20 6 0 2.662328 9.349257 4.360369 21 6 0 3.065494 7.582001 6.293765 22 6 0 2.282608 6.923108 7.359879 23 6 0 0.985182 5.532028 8.862363 24 6 0 1.313450 6.768388 9.347580 25 6 0 0.950704 7.317982 10.667571 26 6 0 0.329236 6.523637 11.640367 27 6 0 -0.014802 7.054660 12.873156 28 6 0 0.265944 8.398135 13.149919 29 6 0 0.891303 9.200885 12.189895 30 6 0 1.229631 8.659330 10.958788 31 6 0 -0.087979 8.953671 14.428270 32 1 0 4.216038 5.648224 0.406188 33 1 0 6.011071 8.813009 2.439943 34 1 0 0.827489 6.468480 4.705313 35 1 0 -0.477418 10.443452 4.565442 36 1 0 3.693287 8.374098 6.689691 37 1 0 0.411327 4.748197 9.334543 38 1 0 0.117132 5.478830 11.441236 39 1 0 -0.494981 6.436642 13.623285 40 1 0 1.106944 10.240095 12.411473 41 1 0 1.713644 9.271347 10.207136 42 1 0 5.320195 8.149285 4.822470 43 1 0 5.578091 6.392588 4.956243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127781 0.000000 3 F 5.946435 5.277995 0.000000 4 O 2.826994 4.930444 4.195708 0.000000 5 H 3.701804 5.062915 4.278849 0.977932 0.000000 6 N 7.611590 7.022934 3.892602 4.852677 4.163899 7 N 5.593730 5.957432 3.873987 2.772326 1.975337 8 N 5.646553 6.176317 2.861599 2.970614 2.555112 9 N 2.567143 5.634055 5.378427 4.193248 5.145053 10 N 9.353092 11.739548 12.348706 11.737676 12.702110 11 C 6.847895 6.485788 4.320858 4.050253 3.207990 12 C 6.915911 6.809368 2.893668 4.278800 3.812732 13 C 4.690456 6.138966 2.742330 2.421625 2.517367 14 C 3.350095 4.911620 2.962164 1.379442 1.911895 15 C 3.673698 3.695938 2.421525 2.480151 2.914404 16 C 3.531400 2.338355 3.596067 2.805104 3.122439 17 C 4.633733 1.341475 3.983954 4.130108 4.337420 18 C 5.564389 2.407506 3.567238 5.047039 5.296135 19 C 5.766103 3.570408 2.346285 4.839520 5.068750 20 C 5.092683 4.064396 1.349499 3.786784 4.024853 21 C 2.868184 4.863623 3.271187 2.399817 3.204936 22 C 1.743842 5.001645 4.693297 2.898242 3.850506 23 C 1.714255 5.959252 7.075311 4.494017 5.399676 24 C 2.543381 6.138753 6.690614 4.927726 5.886102 25 C 3.989077 7.167173 7.754814 6.383605 7.345587 26 C 4.701288 8.065670 9.090328 7.343447 8.292146 27 C 6.077433 9.150199 10.142755 8.678924 9.634465 28 C 6.764099 9.429920 10.036815 9.153043 10.117114 29 C 6.301649 8.686144 8.853532 8.413888 9.368663 30 C 4.985236 7.535825 7.631946 7.028693 7.982164 31 C 8.197732 10.693120 11.302245 10.584116 11.548466 32 H 7.360162 6.738830 5.279061 4.630365 3.695598 33 H 7.417528 7.311969 2.681638 4.964217 4.653020 34 H 2.934856 2.588892 4.472316 2.436835 2.758657 35 H 6.173391 2.683116 4.499247 6.012230 6.312860 36 H 3.746027 5.608855 3.088037 3.329357 4.065824 37 H 2.444978 6.542023 8.104415 5.261910 6.109635 38 H 4.422632 8.091571 9.417717 7.191980 8.108485 39 H 6.775681 9.925001 11.156911 9.470585 10.413589 40 H 7.129396 9.154747 9.004785 9.037156 9.974836 41 H 4.921703 7.099041 6.709286 6.585182 7.511225 42 H 5.273813 6.513182 2.260237 3.356489 3.552823 43 H 4.718869 6.960418 3.799045 2.588042 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185065 6.616557 6.142319 0.000000 10 N 15.685344 14.231595 13.667632 7.617408 0.000000 11 C 1.355087 1.320915 2.088250 7.815394 15.418368 12 C 1.321870 2.198724 1.341240 7.191554 14.597066 13 C 3.609427 2.431935 1.454778 4.897547 12.343193 14 C 4.488321 2.867608 2.438335 3.775517 11.377346 15 C 4.920688 3.702446 3.267599 3.605444 10.987153 16 C 5.561538 4.195167 4.197727 4.017238 11.127001 17 C 6.136993 5.131207 5.121681 4.814039 11.366288 18 C 6.382949 5.788921 5.479114 5.081098 11.230614 19 C 5.594156 5.257305 4.679315 5.042599 11.460124 20 C 4.696067 4.176218 3.468321 4.537806 11.504995 21 C 5.778290 4.326979 3.755864 2.409768 9.955300 22 C 7.086846 5.391578 5.042477 1.300380 8.874982 23 C 9.194610 7.252162 7.177536 2.308080 7.765986 24 C 9.303391 7.563168 7.249571 1.377761 6.863455 25 C 10.631002 8.975586 8.576612 2.459708 5.388456 26 C 11.808602 10.034620 9.740185 3.741305 4.831502 27 C 13.043612 11.336937 10.975935 4.879898 3.508956 28 C 13.216990 11.684070 11.179754 5.072738 2.596025 29 C 12.186408 10.799152 10.191791 4.226256 3.509488 30 C 10.858108 9.424802 8.850819 2.840418 4.833000 31 C 14.578853 13.092919 12.552501 6.477325 1.157949 32 H 2.151439 2.100884 3.128872 8.570240 16.176765 33 H 2.152619 3.226325 2.129031 7.332849 14.510751 34 H 5.896200 4.207661 4.476575 4.108925 11.209489 35 H 7.424154 6.873122 6.558867 5.486130 10.942459 36 H 6.020600 4.873113 4.030345 2.567517 9.719343 37 H 10.054164 8.029583 8.069865 3.351359 7.730151 38 H 11.848024 9.945600 9.786116 4.095860 5.635113 39 H 13.955092 12.176438 11.879963 5.845416 3.488081 40 H 12.507322 11.277432 10.570497 4.860652 3.489044 41 H 10.080338 8.798046 8.124206 2.466750 5.651412 42 H 3.931694 3.305277 2.069824 4.942968 12.127879 43 H 4.146701 2.794006 2.086120 5.117262 12.439634 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060381 3.622112 1.516443 0.000000 15 C 4.639579 4.123993 2.681373 1.558980 0.000000 16 C 5.038912 5.058920 3.891798 2.586688 1.482520 17 C 5.741040 5.744794 4.982673 3.820428 2.455130 18 C 6.290676 5.863772 5.295754 4.364616 2.818144 19 C 5.728203 4.914932 4.479238 3.863550 2.420393 20 C 4.797749 3.855387 3.152173 2.664904 1.472724 21 C 5.476492 4.791345 2.596612 1.470539 1.576499 22 C 6.613597 6.176328 3.880158 2.616507 2.672592 23 C 8.507802 8.406007 6.081577 4.784516 4.870056 24 C 8.800157 8.378474 6.033414 4.829405 4.727087 25 C 10.200036 9.648551 7.311304 6.184451 5.969967 26 C 11.284428 10.870045 8.489048 7.328788 7.190600 27 C 12.577289 12.062454 9.693933 8.580515 8.369427 28 C 12.886571 12.165953 9.871619 8.846079 8.513287 29 C 11.959487 11.097344 8.888209 7.934182 7.521152 30 C 10.593839 9.792701 7.559961 6.563186 6.186592 31 C 14.286212 13.505081 11.233811 10.244270 9.875938 32 H 1.080321 3.136817 4.463653 4.876405 5.404408 33 H 3.152182 1.080358 2.873085 4.069453 4.440961 34 H 5.143179 5.496491 4.171192 2.767089 2.224957 35 H 7.355647 6.912042 6.324331 5.354478 3.798218 36 H 5.945232 4.882836 2.758701 2.182528 2.210378 37 H 9.280287 9.329201 7.024291 5.723888 5.842381 38 H 11.211077 10.983588 8.586180 7.380715 7.361873 39 H 13.430252 13.002585 10.608982 9.474853 9.309549 40 H 12.390250 11.378745 9.275633 8.418245 7.923444 41 H 9.917753 8.981296 6.848988 5.938941 5.478853 42 H 4.144756 2.665352 1.087123 2.177081 2.908144 43 H 3.900252 3.168016 1.093400 2.117567 3.550985 16 17 18 19 20 16 C 0.000000 17 C 1.346434 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755324 2.366590 1.344981 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636092 3.732629 4.058232 3.631794 2.650237 22 C 3.090791 4.137313 4.655358 4.585752 3.876526 23 C 4.717297 5.573238 6.314634 6.618031 6.136123 24 C 4.828328 5.572097 6.005350 6.185074 5.775174 25 C 6.087081 6.656984 6.902134 7.105812 6.843722 26 C 7.162809 7.720394 8.079568 8.393163 8.150205 27 C 8.370593 8.825179 9.051532 9.365604 9.214106 28 C 8.646560 9.002912 9.003469 9.226708 9.159885 29 C 7.790575 8.121012 7.973787 8.082283 8.028700 30 C 6.477355 6.906830 6.855339 6.938448 6.787324 31 C 10.013364 10.298271 10.215695 10.443204 10.444296 32 H 5.561176 6.184704 6.860832 6.453652 5.634466 33 H 5.549139 6.153387 6.028642 4.910501 3.897393 34 H 1.082964 2.109905 3.401139 3.837988 3.432856 35 H 3.303329 2.191871 1.088475 2.162041 3.331265 36 H 3.478288 4.388275 4.375734 3.700084 2.727555 37 H 5.537135 6.335498 7.166601 7.576999 7.139971 38 H 7.215449 7.846981 8.389439 8.767417 8.461496 39 H 9.234868 9.690512 9.989067 10.361260 10.210463 40 H 8.286201 8.528833 8.200502 8.226099 8.248218 41 H 5.925197 6.329773 6.127327 6.074133 5.923745 42 H 4.313667 5.252708 5.269976 4.253011 2.952579 43 H 4.671884 5.866791 6.283199 5.520794 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424020 0.000000 24 C 3.613505 2.216791 1.368131 0.000000 25 C 4.865411 3.587579 2.539606 1.475132 0.000000 26 C 6.098640 4.722057 3.021732 2.507081 1.401264 27 C 7.283866 5.974247 4.405093 3.778345 2.422013 28 C 7.450531 6.306124 5.207208 4.267450 2.792432 29 C 6.489395 5.518429 4.953968 3.764838 2.422049 30 C 5.127717 4.132237 3.772900 2.485695 1.400650 31 C 8.831537 7.726902 6.621075 5.705512 4.230508 32 H 6.302920 7.329209 9.053111 9.467221 10.897086 33 H 5.004373 6.455922 8.790442 8.600208 9.774266 34 H 2.961718 3.061173 4.264137 4.677258 6.023732 35 H 4.871060 5.274414 6.687661 6.291434 7.003147 36 H 1.085495 2.131792 4.486836 3.912327 4.945772 37 H 4.931672 3.482992 1.080118 2.212502 2.944773 38 H 6.293856 4.840733 2.721567 2.734507 2.162379 39 H 8.228651 6.868908 5.067109 4.654259 3.406319 40 H 6.951816 6.156557 5.897195 4.634958 3.406516 41 H 4.471674 3.734277 4.039998 2.676527 2.147024 42 H 2.751398 4.143535 6.477893 6.199798 7.344979 43 H 3.084933 4.113286 6.090414 6.132881 7.408666 26 27 28 29 30 26 C 0.000000 27 C 1.385682 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919747 13.240218 13.622332 12.748765 11.372896 33 H 11.053158 12.175996 12.160682 11.019258 9.770185 34 H 6.953149 8.232054 8.680453 7.968003 6.638335 35 H 8.128358 8.984210 8.856023 7.845359 6.853611 36 H 6.265001 7.329807 7.313125 6.227915 4.937220 37 H 2.911314 4.245367 5.282071 5.311294 4.313323 38 H 1.084556 2.133318 3.385866 3.874729 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083427 42 H 8.604425 9.719770 9.744423 8.660248 7.392378 43 H 8.499716 9.715776 9.968824 9.065221 7.750985 31 32 33 34 35 31 C 0.000000 32 H 15.035602 0.000000 33 H 13.451326 4.168234 0.000000 34 H 10.077209 5.535121 6.123581 0.000000 35 H 9.982308 7.894437 7.019728 4.186018 0.000000 36 H 8.632466 6.869212 4.860569 3.972648 5.117562 37 H 6.624301 9.746867 9.768078 4.956040 7.481318 38 H 4.586825 11.772935 11.264037 6.845193 8.501617 39 H 2.673777 14.053717 13.154580 9.015551 9.904511 40 H 2.673985 13.224168 11.203502 8.584176 8.006982 41 H 4.600515 10.744654 8.888602 6.237899 6.164681 42 H 11.052907 5.194037 2.567932 4.798253 6.240319 43 H 11.330612 4.807523 3.518192 4.757830 7.295986 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614275 2.249117 0.000000 39 H 8.328868 4.697397 2.460371 0.000000 40 H 6.550565 6.333429 4.958904 4.301268 0.000000 41 H 4.134786 4.787101 4.295933 4.958190 2.483075 42 H 2.486742 7.484864 8.832398 10.686615 8.928378 43 H 3.237856 6.969145 8.527142 10.583088 9.506572 41 42 43 41 H 0.000000 42 H 6.577299 0.000000 43 H 7.126926 1.780559 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): 0.3272180 0.0637438 0.0618391 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 2865.8985024595 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000128 -0.000085 0.000057 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1957 67. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1794. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 2346 1826. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 -0.000000002 -0.000000199 -0.000000988 2 9 -0.000000228 0.000001443 0.000000290 3 9 -0.000000142 0.000001282 0.000000887 4 8 -0.000000105 0.000001065 -0.000001102 5 1 -0.000000207 0.000001300 -0.000001015 6 7 -0.000000239 0.000002653 -0.000000332 7 7 -0.000000314 0.000002221 -0.000001054 8 7 -0.000000222 0.000001804 -0.000000347 9 7 0.000000124 -0.000000855 -0.000000094 10 7 0.000000483 -0.000003981 0.000000962 11 6 -0.000000510 0.000002220 -0.000000637 12 6 -0.000000160 0.000002177 0.000000278 13 6 -0.000000234 0.000001114 -0.000000268 14 6 -0.000000133 0.000000689 -0.000000422 15 6 0.000000199 0.000000780 0.000000414 16 6 -0.000000367 0.000001201 -0.000000013 17 6 0.000000037 0.000001186 0.000000512 18 6 0.000000037 0.000001414 0.000001181 19 6 -0.000000312 0.000001114 0.000001170 20 6 0.000000060 0.000001376 0.000000666 21 6 -0.000000128 0.000000336 -0.000000136 22 6 -0.000000016 -0.000000071 -0.000000284 23 6 0.000000033 -0.000000742 -0.000000972 24 6 0.000000096 -0.000001155 -0.000000240 25 6 0.000000188 -0.000001699 -0.000000041 26 6 0.000000294 -0.000002117 -0.000000515 27 6 0.000000334 -0.000002507 -0.000000018 28 6 0.000000330 -0.000003025 0.000000396 29 6 0.000000230 -0.000002401 0.000000950 30 6 0.000000152 -0.000002014 0.000000508 31 6 0.000000430 -0.000003336 0.000000708 32 1 -0.000000348 0.000002988 -0.000001076 33 1 -0.000000194 0.000002049 0.000000401 34 1 -0.000000114 0.000001042 -0.000000489 35 1 -0.000000040 0.000001157 0.000001483 36 1 0.000000034 0.000000072 0.000000323 37 1 0.000000040 -0.000001122 -0.000001201 38 1 0.000000214 -0.000002111 -0.000000858 39 1 0.000000349 -0.000003089 -0.000000414 40 1 0.000000324 -0.000002551 0.000001260 41 1 0.000000200 -0.000001484 0.000000781 42 1 -0.000000104 0.000000942 0.000000107 43 1 -0.000000068 0.000000832 -0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003981 RMS 0.000001150 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 0.000000063 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 29 78 DE= 3.37D-11 DEPred=-2.49D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 2.89D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00040 0.00192 0.00245 0.00451 0.00902 Eigenvalues --- 0.01105 0.01454 0.01562 0.01675 0.01800 Eigenvalues --- 0.01836 0.01892 0.01938 0.02075 0.02084 Eigenvalues --- 0.02113 0.02145 0.02153 0.02182 0.02189 Eigenvalues --- 0.02203 0.02208 0.02231 0.02257 0.02367 Eigenvalues --- 0.02510 0.02518 0.02563 0.02582 0.02707 Eigenvalues --- 0.03016 0.03639 0.04476 0.05290 0.05654 Eigenvalues --- 0.05903 0.05966 0.06701 0.06857 0.07414 Eigenvalues --- 0.08104 0.08374 0.09140 0.10326 0.12435 Eigenvalues --- 0.12986 0.14262 0.15043 0.15828 0.15937 Eigenvalues --- 0.15984 0.15995 0.16004 0.16009 0.16077 Eigenvalues --- 0.16396 0.16951 0.19105 0.19880 0.21005 Eigenvalues --- 0.22004 0.22250 0.22696 0.22885 0.23868 Eigenvalues --- 0.24026 0.24263 0.24515 0.24791 0.24983 Eigenvalues --- 0.25203 0.25901 0.26187 0.27677 0.28748 Eigenvalues --- 0.29814 0.30149 0.30499 0.32455 0.32827 Eigenvalues --- 0.33372 0.33550 0.34328 0.34657 0.34982 Eigenvalues --- 0.35060 0.35268 0.35306 0.35368 0.35427 Eigenvalues --- 0.35444 0.35490 0.35556 0.35731 0.35958 Eigenvalues --- 0.36125 0.36522 0.39225 0.40571 0.42504 Eigenvalues --- 0.42583 0.44202 0.45649 0.45860 0.46014 Eigenvalues --- 0.46548 0.47445 0.47892 0.48926 0.50107 Eigenvalues --- 0.50989 0.51882 0.51985 0.52622 0.54229 Eigenvalues --- 0.54737 0.56395 0.56866 0.58564 0.61165 Eigenvalues --- 0.64515 0.68532 1.29871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-6.98602548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.28471 0.71529 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 0.00000 2.49797 R9 2.55194 0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 -0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 0.00000 2.05436 R20 2.06623 0.00000 0.00000 -0.00000 0.00000 2.06623 R21 2.94605 -0.00000 -0.00000 0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 0.00000 -0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 -0.00000 0.00000 2.80156 R24 2.78304 0.00000 0.00000 -0.00000 0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 0.00000 -0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 0.00000 -0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 0.00000 2.74759 R29 2.54165 -0.00000 -0.00000 0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 -0.00000 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-0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-6.055664D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618158 5.312577 7.284441 2 9 0 -1.113997 7.942114 3.832643 3 9 0 3.890592 9.618385 3.870332 4 8 0 3.106235 5.627728 4.901543 5 1 0 3.255448 5.388006 3.965263 6 7 0 5.272877 7.439846 0.955611 7 7 0 4.363248 6.039332 2.465093 8 7 0 4.956398 7.080651 3.087581 9 7 0 2.048759 7.544104 8.478212 10 7 0 -0.372963 9.400913 15.457642 11 6 0 4.576187 6.301039 1.187993 12 6 0 5.490133 7.904722 2.173820 13 6 0 4.935435 7.172742 4.539290 14 6 0 3.532508 6.929900 5.061230 15 6 0 2.417089 8.010122 4.922030 16 6 0 1.059378 7.519460 4.584779 17 6 0 0.115834 8.375069 4.148270 18 6 0 0.349400 9.805978 4.257576 19 6 0 1.638403 10.186025 4.202730 20 6 0 2.662346 9.349263 4.360365 21 6 0 3.065481 7.582001 6.293762 22 6 0 2.282585 6.923113 7.359872 23 6 0 0.985140 5.532044 8.862349 24 6 0 1.313431 6.768393 9.347575 25 6 0 0.950699 7.317982 10.667572 26 6 0 0.329328 6.523606 11.640405 27 6 0 -0.014703 7.054624 12.873198 28 6 0 0.265953 8.398124 13.149928 29 6 0 0.891218 9.200905 12.189868 30 6 0 1.229540 8.659355 10.958757 31 6 0 -0.087961 8.953655 14.428283 32 1 0 4.216044 5.648219 0.406191 33 1 0 6.011107 8.812976 2.439963 34 1 0 0.827475 6.468503 4.705292 35 1 0 -0.477390 10.443490 4.565430 36 1 0 3.693280 8.374092 6.689693 37 1 0 0.411264 4.748223 9.334523 38 1 0 0.117303 5.478777 11.441301 39 1 0 -0.494805 6.436582 13.623356 40 1 0 1.106791 10.240134 12.411421 41 1 0 1.713480 9.271395 10.207077 42 1 0 5.320196 8.149265 4.822483 43 1 0 5.578075 6.392566 4.956258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127772 0.000000 3 F 5.946434 5.277993 0.000000 4 O 2.826994 4.930445 4.195707 0.000000 5 H 3.701803 5.062915 4.278847 0.977932 0.000000 6 N 7.611592 7.022944 3.892601 4.852679 4.163901 7 N 5.593729 5.957431 3.873981 2.772326 1.975337 8 N 5.646554 6.176320 2.861598 2.970614 2.555113 9 N 2.567143 5.634071 5.378434 4.193246 5.145053 10 N 9.353089 11.739584 12.348722 11.737673 12.702109 11 C 6.847895 6.485792 4.320853 4.050254 3.207991 12 C 6.915913 6.809377 2.893670 4.278802 3.812734 13 C 4.690458 6.138966 2.742330 2.421625 2.517369 14 C 3.350095 4.911620 2.962164 1.379442 1.911895 15 C 3.673694 3.695938 2.421526 2.480150 2.914402 16 C 3.531393 2.338355 3.596066 2.805104 3.122438 17 C 4.633724 1.341475 3.983953 4.130109 4.337420 18 C 5.564379 2.407506 3.567238 5.047040 5.296135 19 C 5.766095 3.570407 2.346286 4.839519 5.068748 20 C 5.092679 4.064397 1.349499 3.786784 4.024851 21 C 2.868184 4.863623 3.271189 2.399817 3.204935 22 C 1.743842 5.001648 4.693300 2.898242 3.850505 23 C 1.714255 5.959258 7.075314 4.494016 5.399675 24 C 2.543381 6.138771 6.690620 4.927724 5.886101 25 C 3.989076 7.167200 7.754824 6.383603 7.345585 26 C 4.701287 8.065761 9.090341 7.343438 8.292139 27 C 6.077432 9.150285 10.142771 8.678915 9.634460 28 C 6.764097 9.429952 10.036829 9.153040 10.117112 29 C 6.301647 8.686118 8.853542 8.413891 9.368666 30 C 4.985233 7.535788 7.631953 7.028698 7.982167 31 C 8.197730 10.693154 11.302260 10.584113 11.548464 32 H 7.360162 6.738833 5.279055 4.630366 3.695599 33 H 7.417531 7.311981 2.681646 4.964219 4.653023 34 H 2.934851 2.588892 4.472315 2.436835 2.758654 35 H 6.173379 2.683118 4.499247 6.012230 6.312860 36 H 3.746029 5.608855 3.088041 3.329357 4.065824 37 H 2.444979 6.542021 8.104417 5.261911 6.109636 38 H 4.422632 8.091712 9.417729 7.191963 8.108473 39 H 6.775681 9.925124 11.156928 9.470573 10.413581 40 H 7.129393 9.154683 9.004794 9.037164 9.974841 41 H 4.921700 7.098945 6.709288 6.585193 7.511232 42 H 5.273815 6.513181 2.260238 3.356490 3.552824 43 H 4.718873 6.960420 3.799046 2.588043 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185068 6.616555 6.142317 0.000000 10 N 15.685350 14.231594 13.667630 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815395 15.418372 12 C 1.321871 2.198724 1.341240 7.191555 14.597069 13 C 3.609427 2.431936 1.454778 4.897542 12.343186 14 C 4.488322 2.867607 2.438335 3.775517 11.377346 15 C 4.920693 3.702444 3.267600 3.605450 10.987166 16 C 5.561544 4.195164 4.197728 4.017250 11.127022 17 C 6.137003 5.131206 5.121683 4.814052 11.366317 18 C 6.382960 5.788920 5.479118 5.081109 11.230644 19 C 5.594165 5.257302 4.679316 5.042607 11.460150 20 C 4.696072 4.176214 3.468322 4.537814 11.505013 21 C 5.778292 4.326978 3.755865 2.409768 9.955302 22 C 7.086849 5.391576 5.042476 1.300380 8.874982 23 C 9.194613 7.252161 7.177536 2.308080 7.765983 24 C 9.303393 7.563166 7.249569 1.377761 6.863454 25 C 10.631005 8.975584 8.576609 2.459708 5.388456 26 C 11.808599 10.034610 9.740169 3.741300 4.831501 27 C 13.043611 11.336928 10.975921 4.879894 3.508956 28 C 13.216995 11.684067 11.179751 5.072738 2.596025 29 C 12.186418 10.799157 10.191800 4.226260 3.509488 30 C 10.858117 9.424807 8.850830 2.840424 4.833000 31 C 14.578858 13.092917 12.552499 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570241 16.176770 33 H 2.152619 3.226326 2.129031 7.332851 14.510755 34 H 5.896203 4.207656 4.476575 4.108939 11.209510 35 H 7.424166 6.873122 6.558870 5.486140 10.942493 36 H 6.020602 4.873111 4.030344 2.567514 9.719342 37 H 10.054167 8.029583 8.069866 3.351359 7.730144 38 H 11.848014 9.945581 9.786086 4.095850 5.635113 39 H 13.955087 12.176425 11.879941 5.845411 3.488080 40 H 12.507336 11.277442 10.570516 4.860660 3.489044 41 H 10.080352 8.798058 8.124229 2.466763 5.651412 42 H 3.931693 3.305277 2.069824 4.942962 12.127873 43 H 4.146700 2.794009 2.086120 5.117253 12.439617 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060381 3.622114 1.516442 0.000000 15 C 4.639580 4.123998 2.681373 1.558979 0.000000 16 C 5.038914 5.058926 3.891799 2.586689 1.482520 17 C 5.741044 5.744803 4.982674 3.820428 2.455131 18 C 6.290681 5.863783 5.295754 4.364615 2.818145 19 C 5.728205 4.914941 4.479237 3.863549 2.420392 20 C 4.797749 3.855393 3.152172 2.664904 1.472724 21 C 5.476493 4.791347 2.596612 1.470539 1.576499 22 C 6.613598 6.176330 3.880156 2.616507 2.672593 23 C 8.507803 8.406009 6.081576 4.784516 4.870058 24 C 8.800158 8.378475 6.033409 4.829404 4.727092 25 C 10.200037 9.648551 7.311297 6.184450 5.969976 26 C 11.284426 10.870033 8.489019 7.328778 7.190622 27 C 12.577288 12.062445 9.693908 8.580508 8.369448 28 C 12.886573 12.165954 9.871611 8.846078 8.513298 29 C 11.959492 11.097356 8.888221 7.934189 7.521151 30 C 10.593844 9.792714 7.559976 6.563193 6.186587 31 C 14.286215 13.505083 11.233804 10.244270 9.875950 32 H 1.080321 3.136817 4.463654 4.876404 5.404408 33 H 3.152182 1.080358 2.873084 4.069456 4.440968 34 H 5.143178 5.496494 4.171192 2.767089 2.224958 35 H 7.355652 6.912053 6.324330 5.354476 3.798217 36 H 5.945232 4.882837 2.758700 2.182528 2.210378 37 H 9.280289 9.329204 7.024292 5.723889 5.842381 38 H 11.211070 10.983565 8.586132 7.380697 7.361903 39 H 13.430249 13.002569 10.608944 9.474841 9.309578 40 H 12.390259 11.378766 9.275659 8.418257 7.923434 41 H 9.917760 8.981320 6.849025 5.938956 5.478831 42 H 4.144756 2.665351 1.087123 2.177080 2.908143 43 H 3.900253 3.168014 1.093400 2.117567 3.550985 16 17 18 19 20 16 C 0.000000 17 C 1.346434 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631791 2.650237 22 C 3.090794 4.137315 4.655358 4.585751 3.876527 23 C 4.717301 5.573241 6.314635 6.618031 6.136126 24 C 4.828340 5.572111 6.005362 6.185082 5.775182 25 C 6.087098 6.657005 6.902154 7.105827 6.843734 26 C 7.162859 7.720465 8.079638 8.393212 8.150233 27 C 8.370640 8.825247 9.051600 9.365652 9.214135 28 C 8.646580 9.002939 9.003496 9.226730 9.159901 29 C 7.790565 8.120992 7.973766 8.082271 8.028700 30 C 6.477338 6.906800 6.855306 6.938429 6.787318 31 C 10.013384 10.298299 10.215724 10.443227 10.444313 32 H 5.561177 6.184706 6.860836 6.453652 5.634465 33 H 5.549148 6.153400 6.028657 4.910515 3.897403 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700082 2.727555 37 H 5.537135 6.335496 7.166597 7.576995 7.139971 38 H 7.215523 7.847089 8.389544 8.767487 8.461534 39 H 9.234933 9.690607 9.989162 10.361327 10.210501 40 H 8.286171 8.528782 8.200447 8.226065 8.248206 41 H 5.925146 6.329693 6.127239 6.074073 5.923719 42 H 4.313667 5.252707 5.269975 4.253009 2.952578 43 H 4.671885 5.866791 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098633 4.722053 3.021735 2.507080 1.401264 27 C 7.283862 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267449 2.792432 29 C 6.489401 5.518432 4.953963 3.764838 2.422049 30 C 5.127724 4.132240 3.772895 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302921 7.329209 9.053113 9.467223 10.897088 33 H 5.004376 6.455925 8.790444 8.600209 9.774267 34 H 2.961720 3.061178 4.264145 4.677273 6.023751 35 H 4.871056 5.274412 6.687661 6.291446 7.003168 36 H 1.085495 2.131792 4.486835 3.912324 4.945769 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293843 4.840724 2.721575 2.734505 2.162378 39 H 8.228643 6.868904 5.067112 4.654258 3.406319 40 H 6.951826 6.156562 5.897188 4.634958 3.406515 41 H 4.471687 3.734284 4.039991 2.676527 2.147024 42 H 2.751398 4.143534 6.477891 6.199793 7.344971 43 H 3.084932 4.113283 6.090411 6.132871 7.408652 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919750 13.240222 13.622336 12.748768 11.372898 33 H 11.053144 12.175984 12.160685 11.019274 9.770202 34 H 6.953199 8.232101 8.680473 7.967996 6.638321 35 H 8.128441 8.984292 8.856053 7.845327 6.853567 36 H 6.264984 7.329793 7.313123 6.227928 4.937236 37 H 2.911321 4.245369 5.282065 5.311283 4.313312 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604394 9.719743 9.744416 8.660263 7.392396 43 H 8.499668 9.715731 9.968808 9.065236 7.751006 31 32 33 34 35 31 C 0.000000 32 H 15.035606 0.000000 33 H 13.451329 4.168234 0.000000 34 H 10.077229 5.535119 6.123587 0.000000 35 H 9.982341 7.894442 7.019743 4.186019 0.000000 36 H 8.632465 6.869212 4.860572 3.972650 5.117557 37 H 6.624295 9.746869 9.768082 4.956044 7.481311 38 H 4.586826 11.772937 11.264009 6.845270 8.501743 39 H 2.673777 14.053721 13.154560 9.015615 9.904627 40 H 2.673985 13.224171 11.203529 8.584150 8.006907 41 H 4.600514 10.744654 8.888634 6.237855 6.164568 42 H 11.052900 5.194037 2.567932 4.798253 6.240316 43 H 11.330596 4.807525 3.518188 4.757831 7.295985 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614244 2.249141 0.000000 39 H 8.328846 4.697405 2.460372 0.000000 40 H 6.550588 6.333415 4.958905 4.301268 0.000000 41 H 4.134821 4.787087 4.295933 4.958191 2.483075 42 H 2.486741 7.484865 8.832347 10.686575 8.928409 43 H 3.237854 6.969146 8.527064 10.583024 9.506609 41 42 43 41 H 0.000000 42 H 6.577342 0.000000 43 H 7.126981 1.780559 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): 0.3272175 0.0637437 0.0618390 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 2865.8980708372 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000087 0.000060 -0.000040 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3019. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1169 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3019. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2452 2427. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 5 cycles NFock= 5 Conv=0.15D-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 -0.000000235 -0.000000986 2 9 -0.000000193 0.000001474 0.000000313 3 9 -0.000000137 0.000001366 0.000000877 4 8 -0.000000084 0.000001073 -0.000001080 5 1 -0.000000193 0.000001318 -0.000001029 6 7 -0.000000259 0.000002730 -0.000000299 7 7 -0.000000271 0.000002128 -0.000001007 8 7 -0.000000205 0.000001824 -0.000000302 9 7 0.000000050 -0.000000821 -0.000000103 10 7 0.000000485 -0.000003942 0.000000950 11 6 -0.000000443 0.000002356 -0.000000622 12 6 -0.000000183 0.000002071 0.000000080 13 6 -0.000000198 0.000001091 -0.000000314 14 6 -0.000000185 0.000000607 -0.000000375 15 6 0.000000138 0.000000949 0.000000257 16 6 -0.000000240 0.000001185 0.000000024 17 6 -0.000000068 0.000001205 0.000000497 18 6 0.000000001 0.000001284 0.000001166 19 6 -0.000000122 0.000001336 0.000001154 20 6 -0.000000126 0.000001145 0.000000766 21 6 -0.000000083 0.000000330 -0.000000142 22 6 0.000000028 -0.000000099 -0.000000241 23 6 0.000000094 -0.000000788 -0.000000979 24 6 0.000000082 -0.000001115 -0.000000201 25 6 0.000000190 -0.000001691 -0.000000073 26 6 0.000000304 -0.000002121 -0.000000532 27 6 0.000000293 -0.000002656 -0.000000068 28 6 0.000000353 -0.000002969 0.000000381 29 6 0.000000303 -0.000002370 0.000000844 30 6 0.000000174 -0.000002027 0.000000490 31 6 0.000000377 -0.000003350 0.000000886 32 1 -0.000000359 0.000002992 -0.000001055 33 1 -0.000000216 0.000002029 0.000000401 34 1 -0.000000128 0.000001039 -0.000000468 35 1 -0.000000069 0.000001154 0.000001473 36 1 0.000000016 0.000000060 0.000000331 37 1 0.000000051 -0.000001105 -0.000001202 38 1 0.000000181 -0.000002078 -0.000000862 39 1 0.000000308 -0.000003071 -0.000000401 40 1 0.000000349 -0.000002538 0.000001295 41 1 0.000000226 -0.000001506 0.000000800 42 1 -0.000000111 0.000000913 0.000000110 43 1 -0.000000082 0.000000822 -0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003942 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 0.000000138 RMS 0.000000035 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 29 79 DE= -3.32D-11 DEPred=-6.06D-11 R= 5.48D-01 Trust test= 5.48D-01 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00036 0.00196 0.00255 0.00432 0.00881 Eigenvalues --- 0.01146 0.01453 0.01560 0.01677 0.01800 Eigenvalues --- 0.01837 0.01894 0.01938 0.02070 0.02084 Eigenvalues --- 0.02110 0.02145 0.02153 0.02181 0.02184 Eigenvalues --- 0.02200 0.02208 0.02230 0.02253 0.02369 Eigenvalues --- 0.02506 0.02518 0.02564 0.02582 0.02709 Eigenvalues --- 0.03020 0.03642 0.04525 0.05300 0.05667 Eigenvalues --- 0.05872 0.05997 0.06713 0.06838 0.07428 Eigenvalues --- 0.08086 0.08399 0.09138 0.10350 0.12477 Eigenvalues --- 0.13099 0.14250 0.15046 0.15825 0.15925 Eigenvalues --- 0.15982 0.15995 0.16003 0.16008 0.16080 Eigenvalues --- 0.16367 0.16955 0.19111 0.19945 0.21006 Eigenvalues --- 0.21999 0.22248 0.22700 0.22875 0.23865 Eigenvalues --- 0.24028 0.24274 0.24512 0.24789 0.24982 Eigenvalues --- 0.25199 0.25879 0.26226 0.27735 0.28798 Eigenvalues --- 0.29815 0.30279 0.30460 0.32442 0.32871 Eigenvalues --- 0.33152 0.33460 0.34340 0.34648 0.34964 Eigenvalues --- 0.35050 0.35274 0.35308 0.35360 0.35424 Eigenvalues --- 0.35433 0.35475 0.35560 0.35729 0.35954 Eigenvalues --- 0.36124 0.36340 0.39436 0.40533 0.42503 Eigenvalues --- 0.42594 0.44245 0.45645 0.45862 0.46088 Eigenvalues --- 0.46554 0.47470 0.47882 0.48996 0.50044 Eigenvalues --- 0.51043 0.51864 0.52062 0.52620 0.54190 Eigenvalues --- 0.54789 0.56334 0.56901 0.58579 0.61124 Eigenvalues --- 0.64508 0.68388 1.29832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.47718787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.99283 0.00717 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 0.00000 2.74913 R13 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0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 0.00000 0.00061 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 0.000011 0.000004 NO Predicted change in Energy=-4.201893D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618145 5.312582 7.284437 2 9 0 -1.114003 7.942108 3.832632 3 9 0 3.890583 9.618385 3.870322 4 8 0 3.106230 5.627731 4.901541 5 1 0 3.255448 5.388008 3.965262 6 7 0 5.272905 7.439837 0.955618 7 7 0 4.363249 6.039336 2.465096 8 7 0 4.956400 7.080654 3.087586 9 7 0 2.048751 7.544107 8.478211 10 7 0 -0.372942 9.400903 15.457655 11 6 0 4.576204 6.301035 1.187998 12 6 0 5.490150 7.904716 2.173827 13 6 0 4.935429 7.172748 4.539294 14 6 0 3.532501 6.929903 5.061229 15 6 0 2.417082 8.010124 4.922025 16 6 0 1.059371 7.519459 4.584774 17 6 0 0.115827 8.375065 4.148261 18 6 0 0.349391 9.805976 4.257562 19 6 0 1.638393 10.186023 4.202714 20 6 0 2.662337 9.349263 4.360354 21 6 0 3.065470 7.582007 6.293759 22 6 0 2.282575 6.923119 7.359870 23 6 0 0.985130 5.532048 8.862346 24 6 0 1.313425 6.768397 9.347575 25 6 0 0.950697 7.317983 10.667573 26 6 0 0.329326 6.523606 11.640406 27 6 0 -0.014699 7.054623 12.873202 28 6 0 0.265963 8.398121 13.149935 29 6 0 0.891230 9.200901 12.189875 30 6 0 1.229545 8.659353 10.958762 31 6 0 -0.087945 8.953649 14.428293 32 1 0 4.216065 5.648214 0.406193 33 1 0 6.011128 8.812969 2.439971 34 1 0 0.827470 6.468503 4.705288 35 1 0 -0.477400 10.443487 4.565414 36 1 0 3.693268 8.374097 6.689691 37 1 0 0.411255 4.748228 9.334521 38 1 0 0.117297 5.478779 11.441300 39 1 0 -0.494802 6.436580 13.623359 40 1 0 1.106808 10.240129 12.411431 41 1 0 1.713486 9.271394 10.207082 42 1 0 5.320185 8.149273 4.822487 43 1 0 5.578071 6.392575 4.956267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127767 0.000000 3 F 5.946435 5.277993 0.000000 4 O 2.826997 4.930444 4.195705 0.000000 5 H 3.701807 5.062916 4.278843 0.977932 0.000000 6 N 7.611599 7.022968 3.892606 4.852681 4.163903 7 N 5.593730 5.957431 3.873972 2.772324 1.975335 8 N 5.646555 6.176325 2.861594 2.970614 2.555113 9 N 2.567143 5.634077 5.378440 4.193248 5.145055 10 N 9.353090 11.739608 12.348734 11.737675 12.702111 11 C 6.847899 6.485805 4.320851 4.050255 3.207992 12 C 6.915918 6.809396 2.893678 4.278804 3.812736 13 C 4.690458 6.138967 2.742328 2.421625 2.517369 14 C 3.350095 4.911620 2.962164 1.379442 1.911895 15 C 3.673693 3.695939 2.421526 2.480150 2.914403 16 C 3.531390 2.338355 3.596066 2.805104 3.122440 17 C 4.633721 1.341475 3.983953 4.130108 4.337421 18 C 5.564377 2.407507 3.567238 5.047039 5.296135 19 C 5.766095 3.570407 2.346286 4.839518 5.068747 20 C 5.092680 4.064397 1.349499 3.786783 4.024850 21 C 2.868184 4.863622 3.271192 2.399818 3.204937 22 C 1.743842 5.001648 4.693303 2.898244 3.850507 23 C 1.714255 5.959259 7.075317 4.494018 5.399678 24 C 2.543381 6.138778 6.690626 4.927726 5.886104 25 C 3.989076 7.167213 7.754831 6.383604 7.345587 26 C 4.701287 8.065772 9.090348 7.343439 8.292141 27 C 6.077432 9.150300 10.142779 8.678917 9.634462 28 C 6.764097 9.429972 10.036839 9.153042 10.117114 29 C 6.301647 8.686140 8.853552 8.413893 9.368668 30 C 4.985233 7.535807 7.631963 7.028699 7.982169 31 C 8.197731 10.693177 11.302271 10.584115 11.548467 32 H 7.360168 6.738847 5.279051 4.630368 3.695600 33 H 7.417537 7.312003 2.681661 4.964222 4.653025 34 H 2.934847 2.588891 4.472314 2.436834 2.758656 35 H 6.173377 2.683119 4.499247 6.012229 6.312860 36 H 3.746029 5.608855 3.088047 3.329357 4.065824 37 H 2.444979 6.542023 8.104420 5.261913 6.109639 38 H 4.422632 8.091719 9.417735 7.191964 8.108475 39 H 6.775681 9.925137 11.156936 9.470574 10.413583 40 H 7.129393 9.154709 9.004806 9.037165 9.974843 41 H 4.921700 7.098965 6.709299 6.585194 7.511235 42 H 5.273814 6.513179 2.260236 3.356489 3.552824 43 H 4.718874 6.960421 3.799044 2.588045 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251088 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185075 6.616554 6.142316 0.000000 10 N 15.685358 14.231593 13.667628 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815399 15.418377 12 C 1.321871 2.198724 1.341240 7.191559 14.597072 13 C 3.609427 2.431936 1.454778 4.897538 12.343179 14 C 4.488327 2.867605 2.438336 3.775517 11.377346 15 C 4.920706 3.702442 3.267601 3.605453 10.987174 16 C 5.561563 4.195165 4.197732 4.017254 11.127034 17 C 6.137025 5.131205 5.121687 4.814058 11.366338 18 C 6.382980 5.788917 5.479119 5.081117 11.230669 19 C 5.594180 5.257297 4.679316 5.042617 11.460173 20 C 4.696084 4.176209 3.468321 4.537821 11.505028 21 C 5.778298 4.326976 3.755864 2.409768 9.955303 22 C 7.086855 5.391576 5.042476 1.300380 8.874982 23 C 9.194620 7.252161 7.177536 2.308080 7.765983 24 C 9.303400 7.563166 7.249568 1.377761 6.863454 25 C 10.631012 8.975583 8.576607 2.459708 5.388456 26 C 11.808605 10.034609 9.740167 3.741300 4.831501 27 C 13.043618 11.336927 10.975918 4.879894 3.508956 28 C 13.217002 11.684066 11.179749 5.072738 2.596025 29 C 12.186426 10.799155 10.191797 4.226260 3.509489 30 C 10.858125 9.424806 8.850828 2.840424 4.833001 31 C 14.578866 13.092915 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128873 8.570247 16.176778 33 H 2.152620 3.226325 2.129031 7.332856 14.510758 34 H 5.896220 4.207657 4.476578 4.108941 11.209520 35 H 7.424187 6.873119 6.558872 5.486148 10.942523 36 H 6.020606 4.873109 4.030343 2.567513 9.719341 37 H 10.054174 8.029584 8.069867 3.351358 7.730144 38 H 11.848020 9.945581 9.786085 4.095851 5.635113 39 H 13.955094 12.176424 11.879939 5.845411 3.488080 40 H 12.507344 11.277440 10.570512 4.860660 3.489045 41 H 10.080360 8.798057 8.124227 2.466763 5.651413 42 H 3.931694 3.305277 2.069824 4.942957 12.127863 43 H 4.146695 2.794012 2.086120 5.117246 12.439604 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060383 3.622119 1.516442 0.000000 15 C 4.639586 4.124010 2.681371 1.558979 0.000000 16 C 5.038925 5.058942 3.891799 2.586688 1.482521 17 C 5.741056 5.744821 4.982674 3.820428 2.455131 18 C 6.290690 5.863800 5.295753 4.364615 2.818145 19 C 5.728210 4.914955 4.479236 3.863549 2.420392 20 C 4.797753 3.855405 3.152171 2.664904 1.472724 21 C 5.476496 4.791352 2.596610 1.470540 1.576498 22 C 6.613602 6.176335 3.880154 2.616507 2.672594 23 C 8.507807 8.406013 6.081573 4.784516 4.870059 24 C 8.800162 8.378479 6.033405 4.829404 4.727096 25 C 10.200041 9.648555 7.311291 6.184449 5.969980 26 C 11.284430 10.870037 8.489014 7.328777 7.190626 27 C 12.577292 12.062448 9.693902 8.580507 8.369453 28 C 12.886578 12.165958 9.871604 8.846078 8.513304 29 C 11.959498 11.097360 8.888214 7.934189 7.521158 30 C 10.593849 9.792718 7.559969 6.563193 6.186593 31 C 14.286220 13.505086 11.233796 10.244270 9.875957 32 H 1.080321 3.136817 4.463655 4.876407 5.404415 33 H 3.152183 1.080358 2.873084 4.069462 4.440981 34 H 5.143189 5.496508 4.171192 2.767088 2.224958 35 H 7.355662 6.912069 6.324328 5.354476 3.798217 36 H 5.945233 4.882841 2.758697 2.182529 2.210378 37 H 9.280294 9.329209 7.024290 5.723889 5.842382 38 H 11.211073 10.983569 8.586129 7.380697 7.361906 39 H 13.430253 13.002571 10.608939 9.474841 9.309582 40 H 12.390264 11.378769 9.275651 8.418257 7.923442 41 H 9.917766 8.981325 6.849018 5.938956 5.478839 42 H 4.144756 2.665351 1.087123 2.177079 2.908140 43 H 3.900253 3.168008 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732627 4.058229 3.631793 2.650239 22 C 3.090793 4.137315 4.655360 4.585754 3.876530 23 C 4.717302 5.573243 6.314639 6.618036 6.136130 24 C 4.828344 5.572118 6.005371 6.185092 5.775189 25 C 6.087105 6.657017 6.902168 7.105841 6.843743 26 C 7.162865 7.720475 8.079650 8.393224 8.150241 27 C 8.370647 8.825259 9.051616 9.365668 9.214145 28 C 8.646590 9.002956 9.003517 9.226750 9.159913 29 C 7.790577 8.121011 7.973789 8.082293 8.028713 30 C 6.477348 6.906817 6.855327 6.938448 6.787331 31 C 10.013396 10.298318 10.215748 10.443249 10.444326 32 H 5.561188 6.184718 6.860844 6.453656 5.634468 33 H 5.549165 6.153420 6.028678 4.910534 3.897420 34 H 1.082964 2.109904 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375734 3.700087 2.727559 37 H 5.537136 6.335497 7.166600 7.577000 7.139974 38 H 7.215527 7.847095 8.389552 8.767497 8.461540 39 H 9.234939 9.690618 9.989176 10.361341 10.210509 40 H 8.286185 8.528804 8.200473 8.226089 8.248221 41 H 5.925158 6.329711 6.127261 6.074094 5.923733 42 H 4.313665 5.252705 5.269971 4.253006 2.952575 43 H 4.671886 5.866792 6.283198 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613505 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098634 4.722053 3.021735 2.507080 1.401264 27 C 7.283862 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267449 2.792432 29 C 6.489401 5.518432 4.953963 3.764837 2.422049 30 C 5.127724 4.132240 3.772895 2.485695 1.400650 31 C 8.831539 7.726903 6.621073 5.705512 4.230507 32 H 6.302924 7.329214 9.053119 9.467229 10.897095 33 H 5.004382 6.455931 8.790449 8.600213 9.774271 34 H 2.961718 3.061177 4.264145 4.677276 6.023757 35 H 4.871055 5.274413 6.687664 6.291455 7.003184 36 H 1.085495 2.131791 4.486834 3.912323 4.945768 37 H 4.931673 3.482992 1.080119 2.212501 2.944770 38 H 6.293844 4.840725 2.721575 2.734505 2.162378 39 H 8.228644 6.868904 5.067111 4.654258 3.406319 40 H 6.951826 6.156562 5.897188 4.634957 3.406515 41 H 4.471688 3.734284 4.039991 2.676527 2.147024 42 H 2.751394 4.143530 6.477888 6.199787 7.344964 43 H 3.084930 4.113280 6.090408 6.132865 7.408643 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790767 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919756 13.240228 13.622343 12.748776 11.372905 33 H 11.053147 12.175987 12.160688 11.019277 9.770206 34 H 6.953204 8.232107 8.680482 7.968005 6.638330 35 H 8.128456 8.984311 8.856078 7.845354 6.853590 36 H 6.264982 7.329791 7.313121 6.227925 4.937233 37 H 2.911321 4.245369 5.282065 5.311283 4.313312 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604387 9.719735 9.744407 8.660253 7.392387 43 H 8.499659 9.715721 9.968796 9.065223 7.750994 31 32 33 34 35 31 C 0.000000 32 H 15.035614 0.000000 33 H 13.451332 4.168234 0.000000 34 H 10.077239 5.535130 6.123601 0.000000 35 H 9.982368 7.894452 7.019764 4.186019 0.000000 36 H 8.632463 6.869214 4.860576 3.972649 5.117559 37 H 6.624295 9.746876 9.768086 4.956044 7.481315 38 H 4.586826 11.772943 11.264012 6.845272 8.501753 39 H 2.673778 14.053727 13.154562 9.015620 9.904644 40 H 2.673985 13.224178 11.203533 8.584162 8.006938 41 H 4.600515 10.744662 8.888638 6.237865 6.164593 42 H 11.052891 5.194038 2.567932 4.798251 6.240312 43 H 11.330583 4.807526 3.518179 4.757831 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560005 0.000000 38 H 6.614243 2.249141 0.000000 39 H 8.328844 4.697404 2.460372 0.000000 40 H 6.550585 6.333415 4.958905 4.301268 0.000000 41 H 4.134818 4.787087 4.295933 4.958190 2.483075 42 H 2.486736 7.484861 8.832342 10.686568 8.928398 43 H 3.237849 6.969144 8.527058 10.583015 9.506594 41 42 43 41 H 0.000000 42 H 6.577332 0.000000 43 H 7.126968 1.780559 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): 0.3272168 0.0637437 0.0618389 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 2865.8973994396 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000007 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2230 2145. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3418 2676. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000006 -0.000000081 -0.000001063 2 9 -0.000000097 0.000001529 0.000000365 3 9 -0.000000114 0.000001403 0.000000834 4 8 -0.000000213 0.000000647 -0.000000788 5 1 -0.000000216 0.000001388 -0.000001149 6 7 -0.000000432 0.000002692 -0.000000174 7 7 -0.000000205 0.000001852 -0.000000530 8 7 -0.000000225 0.000001514 -0.000000532 9 7 0.000000140 -0.000000560 0.000000056 10 7 0.000000456 -0.000003845 0.000000989 11 6 -0.000000119 0.000003019 -0.000000821 12 6 -0.000000309 0.000002172 -0.000000176 13 6 0.000000005 0.000000973 -0.000000402 14 6 -0.000000050 0.000001160 -0.000000343 15 6 -0.000000393 0.000000910 -0.000000003 16 6 0.000000053 0.000001014 0.000000017 17 6 -0.000000199 0.000001511 0.000000419 18 6 -0.000000281 0.000001212 0.000001076 19 6 0.000000027 0.000001215 0.000001359 20 6 -0.000000058 0.000001162 0.000000837 21 6 0.000000071 0.000000178 0.000000125 22 6 -0.000000043 -0.000000348 -0.000000401 23 6 0.000000003 -0.000001073 -0.000000791 24 6 0.000000144 -0.000001129 -0.000000568 25 6 0.000000184 -0.000001745 -0.000000049 26 6 0.000000071 -0.000002267 -0.000000158 27 6 0.000000299 -0.000002850 -0.000000225 28 6 0.000000317 -0.000002689 0.000000586 29 6 0.000000299 -0.000002477 0.000000754 30 6 0.000000324 -0.000001567 0.000000626 31 6 0.000000465 -0.000003623 0.000000596 32 1 -0.000000405 0.000002958 -0.000000931 33 1 -0.000000176 0.000001958 0.000000333 34 1 -0.000000142 0.000001064 -0.000000432 35 1 -0.000000038 0.000001115 0.000001452 36 1 -0.000000005 0.000000065 0.000000223 37 1 0.000000094 -0.000001058 -0.000001272 38 1 0.000000214 -0.000002025 -0.000000887 39 1 0.000000344 -0.000003051 -0.000000403 40 1 0.000000319 -0.000002526 0.000001264 41 1 0.000000169 -0.000001547 0.000000811 42 1 -0.000000069 0.000000878 0.000000082 43 1 -0.000000204 0.000000871 -0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003845 RMS 0.000001151 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 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 29 80 DE= -2.27D-12 DEPred=-4.20D-12 R= 5.41D-01 Trust test= 5.41D-01 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00036 0.00186 0.00259 0.00512 0.00889 Eigenvalues --- 0.01131 0.01456 0.01562 0.01679 0.01800 Eigenvalues --- 0.01836 0.01893 0.01939 0.02069 0.02084 Eigenvalues --- 0.02109 0.02145 0.02153 0.02177 0.02184 Eigenvalues --- 0.02200 0.02208 0.02231 0.02250 0.02375 Eigenvalues --- 0.02502 0.02518 0.02567 0.02581 0.02715 Eigenvalues --- 0.03035 0.03649 0.04527 0.05295 0.05696 Eigenvalues --- 0.05904 0.05989 0.06704 0.06857 0.07425 Eigenvalues --- 0.08088 0.08332 0.09138 0.10310 0.12450 Eigenvalues --- 0.13034 0.14302 0.15155 0.15824 0.15928 Eigenvalues --- 0.15986 0.15996 0.16004 0.16009 0.16081 Eigenvalues --- 0.16388 0.16985 0.19128 0.19935 0.21040 Eigenvalues --- 0.21998 0.22271 0.22717 0.22877 0.23866 Eigenvalues --- 0.24034 0.24290 0.24504 0.24791 0.24982 Eigenvalues --- 0.25203 0.25878 0.26264 0.27730 0.28828 Eigenvalues --- 0.29821 0.30181 0.30461 0.32495 0.32857 Eigenvalues --- 0.33272 0.33473 0.34336 0.34665 0.34965 Eigenvalues --- 0.35058 0.35270 0.35309 0.35358 0.35427 Eigenvalues --- 0.35431 0.35475 0.35559 0.35732 0.35954 Eigenvalues --- 0.36129 0.36421 0.39516 0.40476 0.42507 Eigenvalues --- 0.42586 0.44166 0.45650 0.45868 0.46269 Eigenvalues --- 0.46562 0.47587 0.47888 0.49007 0.50067 Eigenvalues --- 0.51020 0.51880 0.51989 0.52640 0.54179 Eigenvalues --- 0.54763 0.56336 0.56870 0.58532 0.61191 Eigenvalues --- 0.64498 0.68320 1.29856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-6.02155783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.58483894D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 0.00000 -0.00000 -0.00000 2.78304 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 0.00000 0.00000 2.54165 R30 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 0.00000 0.00000 0.00000 2.51659 R32 2.79248 -0.00000 0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 0.00000 0.00000 0.00000 0.00000 2.78759 R37 2.64800 0.00000 0.00000 0.00000 0.00000 2.64801 R38 2.64684 0.00000 0.00000 0.00000 0.00000 2.64685 R39 2.61856 -0.00000 0.00000 -0.00000 -0.00000 2.61856 R40 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R42 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 0.00000 0.00000 0.00000 0.00000 2.64368 R44 2.71757 -0.00000 0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 0.00000 0.00000 0.00000 0.00000 1.55344 A2 1.87034 -0.00000 0.00000 -0.00000 -0.00000 1.87034 A3 1.79467 -0.00000 0.00000 -0.00000 -0.00000 1.79467 A4 1.79475 -0.00000 0.00000 -0.00000 -0.00000 1.79475 A5 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A6 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09724 A7 2.27402 0.00000 0.00000 0.00000 0.00000 2.27403 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99894 0.00000 0.00000 0.00000 0.00000 1.99894 A10 2.15931 -0.00000 0.00000 0.00000 0.00000 2.15931 A11 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21673 -0.00000 0.00000 -0.00000 -0.00000 2.21673 A14 2.14194 0.00000 0.00000 0.00000 0.00000 2.14195 A15 1.92480 -0.00000 0.00000 -0.00000 -0.00000 1.92480 A16 1.88779 0.00000 0.00000 0.00000 0.00000 1.88779 A17 1.90383 0.00000 0.00000 0.00000 0.00000 1.90383 A18 1.96234 0.00000 0.00000 0.00000 0.00000 1.96234 A19 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A20 1.91090 -0.00000 0.00000 0.00000 0.00000 1.91090 A21 1.97927 0.00000 0.00000 -0.00000 -0.00000 1.97927 A22 2.00717 -0.00000 0.00000 -0.00000 -0.00000 2.00717 A23 2.00148 -0.00000 0.00000 -0.00000 -0.00000 2.00148 A24 2.11791 -0.00000 0.00000 0.00000 0.00000 2.11792 A25 2.10747 0.00000 0.00000 0.00001 0.00001 2.10748 A26 2.03334 0.00000 0.00000 0.00000 0.00000 2.03335 A27 2.14713 -0.00000 0.00000 -0.00000 -0.00000 2.14713 A28 1.94625 0.00000 0.00000 0.00000 0.00000 1.94626 A29 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A30 2.10631 -0.00000 0.00000 -0.00001 -0.00001 2.10631 A31 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A32 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A33 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A34 2.11021 0.00000 0.00000 -0.00000 -0.00000 2.11021 A35 2.07440 -0.00000 0.00000 -0.00000 -0.00000 2.07440 A36 2.08110 0.00000 0.00000 0.00000 0.00000 2.08110 A37 2.01416 -0.00000 0.00000 0.00000 0.00000 2.01416 A38 2.06650 0.00000 0.00000 -0.00000 -0.00000 2.06650 A39 2.18219 0.00000 0.00000 -0.00000 -0.00000 2.18219 A40 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15857 A41 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 A42 2.13119 -0.00000 0.00000 -0.00000 -0.00000 2.13118 A43 2.08109 -0.00000 0.00000 0.00000 0.00000 2.08110 A44 2.18367 -0.00000 0.00000 0.00000 0.00000 2.18368 A45 2.03266 -0.00000 0.00000 0.00000 0.00000 2.03266 A46 2.13050 -0.00000 0.00000 -0.00000 -0.00000 2.13050 A47 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A48 1.94832 0.00000 0.00000 0.00000 0.00000 1.94833 A49 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A50 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A51 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A52 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.10095 0.00000 0.00000 0.00000 0.00000 2.10096 A54 2.25007 0.00000 0.00000 0.00000 0.00000 2.25007 A55 1.99661 0.00000 0.00000 0.00000 0.00000 1.99662 A56 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 A57 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20811 A58 2.11656 0.00000 0.00000 -0.00000 -0.00000 2.11656 A59 2.08734 -0.00000 0.00000 -0.00000 -0.00000 2.08734 A60 2.07928 0.00000 0.00000 0.00000 0.00000 2.07928 A61 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A62 2.10061 -0.00000 0.00000 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-0.00000 -0.00549 D96 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12956 0.00000 0.00000 -0.00001 -0.00001 3.12956 D100 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 -0.00000 0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.164414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618149 5.312573 7.284439 2 9 0 -1.113983 7.942150 3.832642 3 9 0 3.890621 9.618381 3.870358 4 8 0 3.106225 5.627721 4.901540 5 1 0 3.255430 5.388004 3.965257 6 7 0 5.272858 7.439854 0.955609 7 7 0 4.363230 6.039332 2.465085 8 7 0 4.956395 7.080639 3.087578 9 7 0 2.048764 7.544096 8.478214 10 7 0 -0.372984 9.400922 15.457630 11 6 0 4.576160 6.301051 1.187986 12 6 0 5.490128 7.904715 2.173821 13 6 0 4.935439 7.172719 4.539288 14 6 0 3.532511 6.929889 5.061231 15 6 0 2.417101 8.010121 4.922036 16 6 0 1.059387 7.519472 4.584781 17 6 0 0.115851 8.375092 4.148274 18 6 0 0.349429 9.805999 4.257587 19 6 0 1.638435 10.186036 4.202748 20 6 0 2.662370 9.349263 4.360381 21 6 0 3.065491 7.581989 6.293766 22 6 0 2.282588 6.923105 7.359874 23 6 0 0.985131 5.532042 8.862347 24 6 0 1.313431 6.768389 9.347575 25 6 0 0.950697 7.317980 10.667570 26 6 0 0.329390 6.523585 11.640430 27 6 0 -0.014646 7.054606 12.873220 28 6 0 0.265942 8.398127 13.149921 29 6 0 0.891145 9.200925 12.189835 30 6 0 1.229472 8.659373 10.958728 31 6 0 -0.087978 8.953660 14.428274 32 1 0 4.216004 5.648241 0.406180 33 1 0 6.011114 8.812962 2.439968 34 1 0 0.827474 6.468518 4.705289 35 1 0 -0.477358 10.443515 4.565441 36 1 0 3.693295 8.374074 6.689699 37 1 0 0.411244 4.748228 9.334517 38 1 0 0.117426 5.478741 11.441349 39 1 0 -0.494697 6.436550 13.623400 40 1 0 1.106665 10.240170 12.411367 41 1 0 1.713365 9.271426 10.207027 42 1 0 5.320214 8.149234 4.822487 43 1 0 5.578071 6.392530 4.956247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127779 0.000000 3 F 5.946433 5.277995 0.000000 4 O 2.826995 4.930444 4.195710 0.000000 5 H 3.701803 5.062905 4.278850 0.977932 0.000000 6 N 7.611590 7.022916 3.892598 4.852678 4.163902 7 N 5.593731 5.957414 3.873983 2.772327 1.975339 8 N 5.646555 6.176310 2.861600 2.970615 2.555115 9 N 2.567143 5.634071 5.378423 4.193247 5.145051 10 N 9.353088 11.739567 12.348704 11.737674 12.702107 11 C 6.847894 6.485765 4.320852 4.050254 3.207993 12 C 6.915912 6.809359 2.893668 4.278801 3.812736 13 C 4.690459 6.138964 2.742331 2.421625 2.517370 14 C 3.350096 4.911620 2.962163 1.379443 1.911895 15 C 3.673696 3.695937 2.421525 2.480150 2.914398 16 C 3.531398 2.338355 3.596068 2.805104 3.122430 17 C 4.633730 1.341475 3.983954 4.130108 4.337412 18 C 5.564383 2.407506 3.567238 5.047039 5.296128 19 C 5.766097 3.570408 2.346286 4.839520 5.068746 20 C 5.092680 4.064396 1.349499 3.786785 4.024850 21 C 2.868184 4.863625 3.271183 2.399816 3.204934 22 C 1.743841 5.001651 4.693294 2.898242 3.850504 23 C 1.714256 5.959264 7.075309 4.494017 5.399675 24 C 2.543381 6.138773 6.690610 4.927724 5.886100 25 C 3.989076 7.167198 7.754811 6.383603 7.345584 26 C 4.701288 8.065804 9.090333 7.343435 8.292137 27 C 6.077432 9.150319 10.142760 8.678913 9.634457 28 C 6.764095 9.429941 10.036813 9.153041 10.117111 29 C 6.301645 8.686065 8.853521 8.413895 9.368666 30 C 4.985232 7.535734 7.631933 7.028701 7.982167 31 C 8.197729 10.693140 11.302243 10.584114 11.548463 32 H 7.360161 6.738799 5.279054 4.630365 3.695599 33 H 7.417530 7.311967 2.681643 4.964219 4.653024 34 H 2.934858 2.588891 4.472317 2.436835 2.758646 35 H 6.173383 2.683116 4.499247 6.012229 6.312853 36 H 3.746029 5.608855 3.088029 3.329357 4.065824 37 H 2.444980 6.542024 8.104412 5.261913 6.109637 38 H 4.422633 8.091796 9.417724 7.191956 8.108468 39 H 6.775682 9.925184 11.156921 9.470570 10.413579 40 H 7.129391 9.154599 9.004769 9.037169 9.974842 41 H 4.921698 7.098849 6.709262 6.585199 7.511233 42 H 5.273816 6.513184 2.260239 3.356490 3.552825 43 H 4.718873 6.960416 3.799047 2.588039 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185061 6.616554 6.142317 0.000000 10 N 15.685341 14.231593 13.667632 7.617408 0.000000 11 C 1.355087 1.320915 2.088249 7.815390 15.418364 12 C 1.321870 2.198724 1.341240 7.191551 14.597065 13 C 3.609427 2.431935 1.454778 4.897546 12.343194 14 C 4.488318 2.867606 2.438335 3.775517 11.377346 15 C 4.920680 3.702436 3.267596 3.605448 10.987158 16 C 5.561525 4.195152 4.197721 4.017250 11.127011 17 C 6.136978 5.131191 5.121674 4.814051 11.366302 18 C 6.382935 5.788907 5.479110 5.081106 11.230624 19 C 5.594145 5.257294 4.679311 5.042601 11.460129 20 C 4.696058 4.176209 3.468319 4.537807 11.504998 21 C 5.778286 4.326976 3.755864 2.409768 9.955301 22 C 7.086843 5.391575 5.042476 1.300380 8.874981 23 C 9.194610 7.252162 7.177537 2.308080 7.765981 24 C 9.303387 7.563165 7.249569 1.377761 6.863453 25 C 10.630998 8.975583 8.576609 2.459708 5.388455 26 C 11.808591 10.034606 9.740162 3.741297 4.831502 27 C 13.043603 11.336925 10.975915 4.879892 3.508957 28 C 13.216987 11.684067 11.179753 5.072738 2.596025 29 C 12.186411 10.799158 10.191808 4.226263 3.509487 30 C 10.858111 9.424809 8.850839 2.840428 4.832999 31 C 14.578849 13.092916 12.552501 6.477326 1.157949 32 H 2.151439 2.100884 3.128871 8.570234 16.176760 33 H 2.152619 3.226326 2.129031 7.332847 14.510752 34 H 5.896188 4.207646 4.476569 4.108939 11.209501 35 H 7.424139 6.873108 6.558863 5.486138 10.942470 36 H 6.020596 4.873110 4.030344 2.567514 9.719344 37 H 10.054165 8.029586 8.069869 3.351359 7.730141 38 H 11.848003 9.945574 9.786071 4.095843 5.635115 39 H 13.955079 12.176421 11.879932 5.845408 3.488082 40 H 12.507330 11.277446 10.570529 4.860664 3.489042 41 H 10.080346 8.798062 8.124244 2.466771 5.651411 42 H 3.931693 3.305277 2.069824 4.942966 12.127880 43 H 4.146703 2.794008 2.086120 5.117261 12.439635 11 12 13 14 15 11 C 0.000000 12 C 2.092593 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060378 3.622111 1.516443 0.000000 15 C 4.639567 4.123990 2.681374 1.558980 0.000000 16 C 5.038895 5.058914 3.891798 2.586688 1.482520 17 C 5.741020 5.744787 4.982673 3.820428 2.455130 18 C 6.290658 5.863766 5.295754 4.364615 2.818144 19 C 5.728188 4.914928 4.479239 3.863549 2.420393 20 C 4.797737 3.855383 3.152174 2.664904 1.472724 21 C 5.476488 4.791343 2.596614 1.470539 1.576500 22 C 6.613594 6.176327 3.880159 2.616507 2.672593 23 C 8.507801 8.406007 6.081578 4.784517 4.870058 24 C 8.800153 8.378471 6.033411 4.829404 4.727091 25 C 10.200032 9.648548 7.311301 6.184450 5.969973 26 C 11.284421 10.870024 8.489010 7.328774 7.190629 27 C 12.577283 12.062436 9.693902 8.580504 8.369453 28 C 12.886567 12.165951 9.871618 8.846078 8.513292 29 C 11.959486 11.097358 8.888240 7.934193 7.521135 30 C 10.593838 9.792716 7.559996 6.563198 6.186569 31 C 14.286208 13.505079 11.233811 10.244270 9.875943 32 H 1.080321 3.136817 4.463653 4.876401 5.404394 33 H 3.152182 1.080358 2.873085 4.069454 4.440962 34 H 5.143162 5.496484 4.171191 2.767090 2.224957 35 H 7.355628 6.912036 6.324331 5.354477 3.798217 36 H 5.945227 4.882834 2.758704 2.182528 2.210377 37 H 9.280289 9.329204 7.024295 5.723891 5.842380 38 H 11.211064 10.983549 8.586109 7.380687 7.361918 39 H 13.430244 13.002557 10.608931 9.474836 9.309588 40 H 12.390251 11.378772 9.275688 8.418265 7.923411 41 H 9.917753 8.981328 6.849059 5.938965 5.478802 42 H 4.144755 2.665351 1.087123 2.177081 2.908148 43 H 3.900255 3.168017 1.093400 2.117567 3.550986 16 17 18 19 20 16 C 0.000000 17 C 1.346434 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755324 2.366590 1.344981 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636094 3.732630 4.058231 3.631791 2.650235 22 C 3.090796 4.137317 4.655359 4.585749 3.876524 23 C 4.717305 5.573246 6.314636 6.618030 6.136123 24 C 4.828340 5.572111 6.005360 6.185077 5.775176 25 C 6.087096 6.657003 6.902148 7.105818 6.843726 26 C 7.162882 7.720498 8.079666 8.393227 8.150238 27 C 8.370656 8.825271 9.051621 9.365662 9.214136 28 C 8.646572 9.002928 9.003481 9.226714 9.159888 29 C 7.790535 8.120948 7.973715 8.082230 8.028674 30 C 6.477306 6.906754 6.855254 6.938387 6.787292 31 C 10.013376 10.298286 10.215707 10.443209 10.444299 32 H 5.561154 6.184677 6.860808 6.453633 5.634452 33 H 5.549138 6.153386 6.028644 4.910504 3.897396 34 H 1.082964 2.109905 3.401138 3.837988 3.432856 35 H 3.303329 2.191871 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375731 3.700079 2.727550 37 H 5.537137 6.335497 7.166595 7.576992 7.139967 38 H 7.215567 7.847152 8.389602 8.767522 8.461548 39 H 9.234962 9.690652 9.989203 10.361350 10.210509 40 H 8.286125 8.528712 8.200368 8.226003 8.248170 41 H 5.925089 6.329610 6.127147 6.074001 5.923677 42 H 4.313670 5.252711 5.269980 4.253015 2.952583 43 H 4.671883 5.866789 6.283199 5.520795 4.195073 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613503 2.216790 1.368131 0.000000 25 C 4.865410 3.587578 2.539605 1.475132 0.000000 26 C 6.098629 4.722050 3.021738 2.507080 1.401264 27 C 7.283858 5.974242 4.405095 3.778344 2.422013 28 C 7.450531 6.306124 5.207203 4.267448 2.792431 29 C 6.489404 5.518433 4.953959 3.764837 2.422049 30 C 5.127727 4.132242 3.772891 2.485695 1.400650 31 C 8.831538 7.726902 6.621070 5.705511 4.230506 32 H 6.302914 7.329204 9.053110 9.467217 10.897081 33 H 5.004373 6.455922 8.790443 8.600205 9.774263 34 H 2.961722 3.061181 4.264149 4.677274 6.023750 35 H 4.871059 5.274414 6.687663 6.291444 7.003163 36 H 1.085495 2.131792 4.486836 3.912324 4.945770 37 H 4.931672 3.482992 1.080118 2.212502 2.944769 38 H 6.293834 4.840719 2.721581 2.734504 2.162378 39 H 8.228638 6.868901 5.067114 4.654258 3.406319 40 H 6.951831 6.156565 5.897184 4.634958 3.406515 41 H 4.471695 3.734289 4.039985 2.676527 2.147024 42 H 2.751401 4.143536 6.477894 6.199795 7.344975 43 H 3.084935 4.113288 6.090415 6.132877 7.408661 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386856 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919747 13.240217 13.622327 12.748756 11.372886 33 H 11.053132 12.175974 12.160682 11.019279 9.770207 34 H 6.953222 8.232118 8.680468 7.967969 6.638293 35 H 8.128478 8.984319 8.856037 7.845267 6.853506 36 H 6.264974 7.329785 7.313125 6.227939 4.937248 37 H 2.911327 4.245372 5.282062 5.311276 4.313306 38 H 1.084556 2.133319 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147683 1.083428 42 H 8.604382 9.719735 9.744422 8.660284 7.392419 43 H 8.499654 9.715724 9.968823 9.065272 7.751042 31 32 33 34 35 31 C 0.000000 32 H 15.035596 0.000000 33 H 13.451326 4.168233 0.000000 34 H 10.077222 5.535100 6.123579 0.000000 35 H 9.982322 7.894412 7.019730 4.186018 0.000000 36 H 8.632467 6.869206 4.860568 3.972651 5.117558 37 H 6.624291 9.746867 9.768081 4.956047 7.481309 38 H 4.586826 11.772936 11.263989 6.845314 8.501815 39 H 2.673777 14.053719 13.154545 9.015645 9.904679 40 H 2.673985 13.224156 11.203541 8.584110 8.006811 41 H 4.600514 10.744639 8.888647 6.237806 6.164458 42 H 11.052908 5.194036 2.567932 4.798256 6.240323 43 H 11.330612 4.807525 3.518192 4.757828 7.295987 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614225 2.249159 0.000000 39 H 8.328834 4.697411 2.460374 0.000000 40 H 6.550607 6.333406 4.958905 4.301268 0.000000 41 H 4.134847 4.787078 4.295933 4.958191 2.483075 42 H 2.486745 7.484868 8.832320 10.686558 8.928443 43 H 3.237862 6.969152 8.527028 10.583004 9.506661 41 42 43 41 H 0.000000 42 H 6.577381 0.000000 43 H 7.127039 1.780559 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): 0.3272182 0.0637439 0.0618390 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 2865.8987501426 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000030 0.000031 -0.000020 Rot= 1.000000 -0.000001 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3289. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2334 23. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3289. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3329 325. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000041 -0.000000275 -0.000000967 2 9 -0.000000243 0.000001455 0.000000279 3 9 -0.000000065 0.000001311 0.000000857 4 8 -0.000000074 0.000001423 -0.000001135 5 1 -0.000000140 0.000001277 -0.000000972 6 7 -0.000000120 0.000002753 -0.000000385 7 7 -0.000000294 0.000002257 -0.000001324 8 7 -0.000000132 0.000002014 -0.000000196 9 7 0.000000032 -0.000000953 -0.000000253 10 7 0.000000497 -0.000004053 0.000000934 11 6 -0.000000684 0.000001944 -0.000000496 12 6 -0.000000154 0.000002082 0.000000246 13 6 -0.000000383 0.000001207 -0.000000224 14 6 -0.000000313 0.000000154 -0.000000407 15 6 0.000000564 0.000000941 0.000000521 16 6 -0.000000488 0.000001255 0.000000018 17 6 0.000000030 0.000001002 0.000000588 18 6 0.000000193 0.000001395 0.000001176 19 6 -0.000000407 0.000001391 0.000001053 20 6 -0.000000105 0.000001149 0.000000775 21 6 -0.000000207 0.000000407 -0.000000430 22 6 0.000000071 0.000000076 -0.000000116 23 6 0.000000128 -0.000000664 -0.000001104 24 6 0.000000042 -0.000001126 0.000000016 25 6 0.000000171 -0.000001693 -0.000000052 26 6 0.000000433 -0.000002034 -0.000000725 27 6 0.000000300 -0.000002401 0.000000022 28 6 0.000000341 -0.000003138 0.000000345 29 6 0.000000263 -0.000002390 0.000001023 30 6 0.000000097 -0.000002236 0.000000439 31 6 0.000000403 -0.000003179 0.000000834 32 1 -0.000000323 0.000003017 -0.000001133 33 1 -0.000000243 0.000002058 0.000000423 34 1 -0.000000103 0.000001032 -0.000000487 35 1 -0.000000070 0.000001175 0.000001475 36 1 0.000000043 0.000000028 0.000000395 37 1 0.000000017 -0.000001137 -0.000001149 38 1 0.000000152 -0.000002129 -0.000000863 39 1 0.000000287 -0.000003093 -0.000000418 40 1 0.000000377 -0.000002558 0.000001295 41 1 0.000000276 -0.000001481 0.000000785 42 1 -0.000000132 0.000000943 0.000000116 43 1 0.000000003 0.000000792 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004053 RMS 0.000001162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000452 RMS 0.000000098 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 29 81 DE= 4.32D-11 DEPred=-2.16D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 ITU= 0 Eigenvalues --- 0.00044 0.00190 0.00258 0.00524 0.00868 Eigenvalues --- 0.01149 0.01434 0.01563 0.01674 0.01801 Eigenvalues --- 0.01836 0.01895 0.01939 0.02063 0.02084 Eigenvalues --- 0.02107 0.02146 0.02153 0.02183 0.02194 Eigenvalues --- 0.02199 0.02208 0.02232 0.02254 0.02373 Eigenvalues --- 0.02502 0.02517 0.02569 0.02582 0.02706 Eigenvalues --- 0.03043 0.03638 0.04518 0.05335 0.05704 Eigenvalues --- 0.05920 0.06000 0.06711 0.06870 0.07428 Eigenvalues --- 0.08134 0.08425 0.09151 0.10263 0.12460 Eigenvalues --- 0.13041 0.14363 0.15057 0.15830 0.15933 Eigenvalues --- 0.15986 0.15996 0.16004 0.16009 0.16082 Eigenvalues --- 0.16351 0.16998 0.19134 0.20074 0.21042 Eigenvalues --- 0.22000 0.22223 0.22731 0.22890 0.23876 Eigenvalues --- 0.24034 0.24286 0.24515 0.24789 0.24982 Eigenvalues --- 0.25195 0.25894 0.26310 0.27706 0.28857 Eigenvalues --- 0.29849 0.30369 0.30617 0.32477 0.32848 Eigenvalues --- 0.33320 0.33675 0.34359 0.34665 0.34964 Eigenvalues --- 0.35057 0.35276 0.35312 0.35366 0.35428 Eigenvalues --- 0.35437 0.35483 0.35564 0.35732 0.35956 Eigenvalues --- 0.36133 0.36507 0.39386 0.40483 0.42507 Eigenvalues --- 0.42592 0.44369 0.45759 0.45879 0.46161 Eigenvalues --- 0.46560 0.47635 0.47886 0.49033 0.50126 Eigenvalues --- 0.51071 0.51842 0.52013 0.52616 0.54199 Eigenvalues --- 0.54820 0.56354 0.56944 0.58537 0.61319 Eigenvalues --- 0.64490 0.68959 1.29878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.22132617D-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: 0.27319 0.72681 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 -0.00000 0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 0.00000 2.05436 R20 2.06623 0.00000 0.00000 -0.00000 0.00000 2.06623 R21 2.94604 -0.00000 -0.00000 0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 0.00000 -0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 -0.00000 0.00000 2.80156 R24 2.78304 0.00000 0.00000 -0.00000 0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 0.00000 2.74759 R29 2.54165 -0.00000 -0.00000 0.00000 -0.00000 2.54164 R30 2.05692 0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 -0.00000 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-0.00089 D109 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.866188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618163 5.312572 7.284443 2 9 0 -1.113994 7.942122 3.832652 3 9 0 3.890598 9.618384 3.870339 4 8 0 3.106234 5.627725 4.901541 5 1 0 3.255444 5.388005 3.965260 6 7 0 5.272869 7.439851 0.955608 7 7 0 4.363240 6.039334 2.465088 8 7 0 4.956396 7.080649 3.087577 9 7 0 2.048763 7.544100 8.478213 10 7 0 -0.372977 9.400921 15.457633 11 6 0 4.576176 6.301045 1.187988 12 6 0 5.490131 7.904721 2.173818 13 6 0 4.935437 7.172736 4.539287 14 6 0 3.532511 6.929896 5.061230 15 6 0 2.417094 8.010121 4.922033 16 6 0 1.059382 7.519462 4.584784 17 6 0 0.115838 8.375074 4.148278 18 6 0 0.349407 9.805983 4.257587 19 6 0 1.638411 10.186027 4.202740 20 6 0 2.662352 9.349262 4.360371 21 6 0 3.065487 7.581996 6.293764 22 6 0 2.282591 6.923109 7.359874 23 6 0 0.985143 5.532040 8.862350 24 6 0 1.313434 6.768391 9.347576 25 6 0 0.950699 7.317981 10.667571 26 6 0 0.329339 6.523602 11.640409 27 6 0 -0.014696 7.054623 12.873200 28 6 0 0.265946 8.398128 13.149923 29 6 0 0.891201 9.200910 12.189858 30 6 0 1.229526 8.659358 10.958749 31 6 0 -0.087972 8.953660 14.428276 32 1 0 4.216028 5.648229 0.406185 33 1 0 6.011110 8.812973 2.439962 34 1 0 0.827476 6.468506 4.705295 35 1 0 -0.477381 10.443495 4.565444 36 1 0 3.693288 8.374084 6.689695 37 1 0 0.411267 4.748221 9.334524 38 1 0 0.117327 5.478770 11.441311 39 1 0 -0.494789 6.436579 13.623362 40 1 0 1.106763 10.240143 12.411406 41 1 0 1.713458 9.271400 10.207065 42 1 0 5.320201 8.149257 4.822482 43 1 0 5.578076 6.392556 4.956251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127775 0.000000 3 F 5.946435 5.277994 0.000000 4 O 2.826995 4.930445 4.195708 0.000000 5 H 3.701804 5.062913 4.278847 0.977932 0.000000 6 N 7.611593 7.022940 3.892600 4.852679 4.163902 7 N 5.593730 5.957426 3.873979 2.772325 1.975337 8 N 5.646554 6.176318 2.861597 2.970614 2.555114 9 N 2.567143 5.634065 5.378431 4.193247 5.145053 10 N 9.353089 11.739565 12.348715 11.737675 12.702109 11 C 6.847896 6.485785 4.320851 4.050254 3.207992 12 C 6.915913 6.809375 2.893670 4.278802 3.812735 13 C 4.690458 6.138966 2.742330 2.421625 2.517369 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673696 3.695938 2.421526 2.480150 2.914401 16 C 3.531396 2.338355 3.596067 2.805104 3.122436 17 C 4.633727 1.341475 3.983953 4.130109 4.337418 18 C 5.564381 2.407506 3.567238 5.047040 5.296133 19 C 5.766097 3.570407 2.346286 4.839519 5.068748 20 C 5.092681 4.064397 1.349499 3.786784 4.024851 21 C 2.868184 4.863623 3.271189 2.399817 3.204935 22 C 1.743842 5.001647 4.693299 2.898243 3.850505 23 C 1.714255 5.959257 7.075313 4.494018 5.399676 24 C 2.543381 6.138765 6.690618 4.927726 5.886101 25 C 3.989076 7.167191 7.754820 6.383604 7.345586 26 C 4.701288 8.065760 9.090338 7.343439 8.292140 27 C 6.077432 9.150280 10.142766 8.678917 9.634461 28 C 6.764097 9.429937 10.036823 9.153042 10.117113 29 C 6.301647 8.686095 8.853534 8.413893 9.368666 30 C 4.985233 7.535767 7.631946 7.028699 7.982167 31 C 8.197730 10.693137 11.302253 10.584115 11.548465 32 H 7.360163 6.738824 5.279053 4.630366 3.695599 33 H 7.417532 7.311981 2.681647 4.964219 4.653024 34 H 2.934855 2.588891 4.472315 2.436835 2.758651 35 H 6.173381 2.683118 4.499247 6.012229 6.312858 36 H 3.746028 5.608854 3.088039 3.329357 4.065824 37 H 2.444979 6.542020 8.104416 5.261912 6.109637 38 H 4.422633 8.091721 9.417728 7.191964 8.108474 39 H 6.775681 9.925124 11.156925 9.470575 10.413582 40 H 7.129393 9.154653 9.004785 9.037166 9.974841 41 H 4.921699 7.098916 6.709280 6.585194 7.511232 42 H 5.273815 6.513182 2.260238 3.356489 3.552824 43 H 4.718872 6.960419 3.799046 2.588042 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185066 6.616555 6.142318 0.000000 10 N 15.685347 14.231593 13.667632 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815393 15.418369 12 C 1.321871 2.198724 1.341240 7.191554 14.597068 13 C 3.609427 2.431936 1.454778 4.897544 12.343191 14 C 4.488322 2.867606 2.438335 3.775517 11.377346 15 C 4.920690 3.702440 3.267598 3.605448 10.987160 16 C 5.561541 4.195160 4.197726 4.017247 11.127012 17 C 6.136999 5.131201 5.121681 4.814047 11.366302 18 C 6.382955 5.788915 5.479116 5.081103 11.230626 19 C 5.594161 5.257298 4.679315 5.042602 11.460135 20 C 4.696069 4.176211 3.468320 4.537810 11.505004 21 C 5.778291 4.326977 3.755864 2.409768 9.955301 22 C 7.086848 5.391576 5.042477 1.300380 8.874982 23 C 9.194613 7.252162 7.177537 2.308080 7.765983 24 C 9.303392 7.563166 7.249569 1.377761 6.863454 25 C 10.631003 8.975584 8.576610 2.459708 5.388456 26 C 11.808598 10.034610 9.740169 3.741299 4.831502 27 C 13.043610 11.336928 10.975921 4.879894 3.508956 28 C 13.216992 11.684067 11.179752 5.072738 2.596025 29 C 12.186415 10.799156 10.191802 4.226261 3.509488 30 C 10.858115 9.424806 8.850832 2.840424 4.833000 31 C 14.578855 13.092916 12.552500 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570239 16.176766 33 H 2.152619 3.226325 2.129031 7.332851 14.510755 34 H 5.896200 4.207652 4.476573 4.108936 11.209502 35 H 7.424161 6.873117 6.558868 5.486132 10.942470 36 H 6.020600 4.873110 4.030344 2.567514 9.719343 37 H 10.054168 8.029584 8.069867 3.351359 7.730144 38 H 11.848013 9.945581 9.786085 4.095849 5.635114 39 H 13.955086 12.176426 11.879941 5.845410 3.488081 40 H 12.507333 11.277441 10.570518 4.860660 3.489044 41 H 10.080349 8.798057 8.124232 2.466764 5.651412 42 H 3.931693 3.305277 2.069824 4.942964 12.127876 43 H 4.146700 2.794009 2.086120 5.117257 12.439627 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060380 3.622114 1.516442 0.000000 15 C 4.639576 4.123997 2.681373 1.558979 0.000000 16 C 5.038909 5.058925 3.891798 2.586688 1.482520 17 C 5.741038 5.744801 4.982674 3.820428 2.455130 18 C 6.290675 5.863781 5.295754 4.364615 2.818144 19 C 5.728200 4.914939 4.479237 3.863549 2.420392 20 C 4.797745 3.855392 3.152173 2.664904 1.472724 21 C 5.476491 4.791347 2.596612 1.470539 1.576499 22 C 6.613597 6.176330 3.880157 2.616507 2.672593 23 C 8.507803 8.406009 6.081577 4.784516 4.870058 24 C 8.800157 8.378475 6.033410 4.829404 4.727091 25 C 10.200035 9.648551 7.311299 6.184450 5.969973 26 C 11.284425 10.870033 8.489020 7.328778 7.190621 27 C 12.577287 12.062444 9.693909 8.580508 8.369446 28 C 12.886571 12.165954 9.871615 8.846079 8.513293 29 C 11.959489 11.097356 8.888227 7.934190 7.521144 30 C 10.593841 9.792714 7.559981 6.563194 6.186580 31 C 14.286212 13.505082 11.233808 10.244270 9.875944 32 H 1.080321 3.136817 4.463654 4.876403 5.404404 33 H 3.152182 1.080358 2.873084 4.069456 4.440968 34 H 5.143173 5.496493 4.171191 2.767089 2.224958 35 H 7.355646 6.912051 6.324330 5.354476 3.798217 36 H 5.945230 4.882837 2.758701 2.182528 2.210378 37 H 9.280290 9.329205 7.024293 5.723890 5.842381 38 H 11.211070 10.983564 8.586130 7.380696 7.361905 39 H 13.430249 13.002568 10.608945 9.474841 9.309577 40 H 12.390255 11.378766 9.275667 8.418259 7.923425 41 H 9.917757 8.981321 6.849033 5.938957 5.478822 42 H 4.144756 2.665351 1.087123 2.177080 2.908144 43 H 3.900254 3.168014 1.093400 2.117567 3.550985 16 17 18 19 20 16 C 0.000000 17 C 1.346434 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058229 3.631791 2.650237 22 C 3.090793 4.137314 4.655356 4.585749 3.876526 23 C 4.717301 5.573240 6.314633 6.618030 6.136125 24 C 4.828337 5.572106 6.005356 6.185077 5.775179 25 C 6.087093 6.656997 6.902144 7.105819 6.843729 26 C 7.162859 7.720464 8.079634 8.393208 8.150231 27 C 8.370637 8.825242 9.051594 9.365646 9.214131 28 C 8.646572 9.002926 9.003481 9.226718 9.159893 29 C 7.790552 8.120973 7.973743 8.082254 8.028689 30 C 6.477326 6.906782 6.855285 6.938412 6.787308 31 C 10.013375 10.298284 10.215707 10.443214 10.444304 32 H 5.561170 6.184699 6.860828 6.453646 5.634460 33 H 5.549148 6.153399 6.028657 4.910515 3.897403 34 H 1.082964 2.109905 3.401139 3.837987 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375731 3.700081 2.727554 37 H 5.537135 6.335494 7.166594 7.576993 7.139970 38 H 7.215528 7.847095 8.389548 8.767489 8.461534 39 H 9.234933 9.690606 9.989159 10.361324 10.210498 40 H 8.286155 8.528757 8.200417 8.226042 8.248193 41 H 5.925129 6.329667 6.127210 6.074051 5.923706 42 H 4.313667 5.252708 5.269975 4.253010 2.952579 43 H 4.671884 5.866791 6.283199 5.520793 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098633 4.722053 3.021736 2.507080 1.401264 27 C 7.283861 5.974244 4.405094 3.778344 2.422013 28 C 7.450531 6.306124 5.207205 4.267449 2.792432 29 C 6.489401 5.518432 4.953962 3.764837 2.422049 30 C 5.127724 4.132240 3.772894 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302919 7.329208 9.053112 9.467222 10.897086 33 H 5.004376 6.455925 8.790445 8.600209 9.774267 34 H 2.961720 3.061178 4.264146 4.677271 6.023747 35 H 4.871055 5.274410 6.687657 6.291438 7.003156 36 H 1.085495 2.131792 4.486835 3.912325 4.945770 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293842 4.840724 2.721577 2.734505 2.162378 39 H 8.228643 6.868903 5.067112 4.654258 3.406319 40 H 6.951826 6.156563 5.897187 4.634958 3.406515 41 H 4.471688 3.734285 4.039990 2.676527 2.147024 42 H 2.751398 4.143534 6.477892 6.199794 7.344973 43 H 3.084933 4.113285 6.090413 6.132875 7.408658 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919749 13.240220 13.622333 12.748763 11.372894 33 H 11.053143 12.175984 12.160685 11.019275 9.770203 34 H 6.953200 8.232100 8.680467 7.967985 6.638311 35 H 8.128437 8.984283 8.856034 7.845299 6.853541 36 H 6.264982 7.329792 7.313124 6.227931 4.937238 37 H 2.911323 4.245370 5.282065 5.311282 4.313311 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604394 9.719744 9.744419 8.660268 7.392402 43 H 8.499670 9.715736 9.968817 9.065248 7.751017 31 32 33 34 35 31 C 0.000000 32 H 15.035602 0.000000 33 H 13.451329 4.168234 0.000000 34 H 10.077222 5.535113 6.123586 0.000000 35 H 9.982319 7.894434 7.019743 4.186018 0.000000 36 H 8.632466 6.869210 4.860571 3.972650 5.117556 37 H 6.624294 9.746869 9.768082 4.956045 7.481308 38 H 4.586826 11.772938 11.264007 6.845276 8.501747 39 H 2.673777 14.053721 13.154558 9.015616 9.904623 40 H 2.673985 13.224165 11.203532 8.584136 8.006871 41 H 4.600514 10.744649 8.888636 6.237841 6.164533 42 H 11.052904 5.194037 2.567932 4.798253 6.240317 43 H 11.330605 4.807525 3.518187 4.757830 7.295985 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614241 2.249145 0.000000 39 H 8.328844 4.697406 2.460373 0.000000 40 H 6.550592 6.333414 4.958905 4.301268 0.000000 41 H 4.134826 4.787085 4.295933 4.958191 2.483075 42 H 2.486741 7.484865 8.832343 10.686574 8.928417 43 H 3.237856 6.969149 8.527062 10.583026 9.506624 41 42 43 41 H 0.000000 42 H 6.577350 0.000000 43 H 7.126995 1.780559 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): 0.3272178 0.0637438 0.0618390 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 2865.8983921260 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000036 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3230 3122. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2484 1735. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -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 -0.000000024 -0.000000183 -0.000001034 2 9 -0.000000188 0.000001487 0.000000307 3 9 -0.000000189 0.000001332 0.000000905 4 8 -0.000000165 0.000001028 -0.000000930 5 1 -0.000000158 0.000001311 -0.000001125 6 7 -0.000000289 0.000002650 -0.000000210 7 7 -0.000000263 0.000002155 -0.000000850 8 7 -0.000000200 0.000001802 -0.000000259 9 7 0.000000062 -0.000000855 -0.000000049 10 7 0.000000497 -0.000003985 0.000000908 11 6 -0.000000351 0.000002529 -0.000000788 12 6 -0.000000265 0.000002012 -0.000000006 13 6 -0.000000141 0.000001068 -0.000000417 14 6 -0.000000154 0.000000654 -0.000000456 15 6 0.000000105 0.000001082 0.000000201 16 6 -0.000000225 0.000001157 0.000000043 17 6 -0.000000067 0.000001191 0.000000525 18 6 -0.000000040 0.000001246 0.000001122 19 6 0.000000024 0.000001262 0.000001204 20 6 -0.000000142 0.000001173 0.000000741 21 6 -0.000000130 0.000000314 -0.000000085 22 6 -0.000000019 -0.000000138 -0.000000224 23 6 0.000000075 -0.000000719 -0.000000925 24 6 0.000000084 -0.000001152 -0.000000232 25 6 0.000000192 -0.000001703 -0.000000071 26 6 0.000000344 -0.000002091 -0.000000513 27 6 0.000000302 -0.000002921 -0.000000161 28 6 0.000000371 -0.000003086 0.000000259 29 6 0.000000395 -0.000002253 0.000000589 30 6 0.000000143 -0.000002017 0.000000468 31 6 0.000000283 -0.000003140 0.000001240 32 1 -0.000000375 0.000002976 -0.000001047 33 1 -0.000000201 0.000002032 0.000000394 34 1 -0.000000130 0.000001029 -0.000000460 35 1 -0.000000093 0.000001181 0.000001470 36 1 0.000000054 0.000000072 0.000000335 37 1 0.000000048 -0.000001103 -0.000001209 38 1 0.000000235 -0.000002085 -0.000000837 39 1 0.000000357 -0.000003074 -0.000000343 40 1 0.000000290 -0.000002482 0.000001313 41 1 0.000000155 -0.000001501 0.000000816 42 1 -0.000000110 0.000000920 0.000000117 43 1 -0.000000098 0.000000826 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003985 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000498 RMS 0.000000079 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 29 82 DE= 4.55D-13 DEPred=-2.87D-11 R=-1.59D-02 Trust test=-1.59D-02 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 ITU= 1 0 Eigenvalues --- 0.00039 0.00186 0.00271 0.00517 0.00899 Eigenvalues --- 0.01113 0.01452 0.01563 0.01673 0.01801 Eigenvalues --- 0.01836 0.01894 0.01936 0.02078 0.02084 Eigenvalues --- 0.02111 0.02145 0.02153 0.02183 0.02194 Eigenvalues --- 0.02204 0.02208 0.02231 0.02253 0.02371 Eigenvalues --- 0.02516 0.02524 0.02571 0.02582 0.02702 Eigenvalues --- 0.03050 0.03625 0.04503 0.05275 0.05662 Eigenvalues --- 0.05892 0.05979 0.06692 0.06875 0.07425 Eigenvalues --- 0.08133 0.08268 0.09149 0.10251 0.12424 Eigenvalues --- 0.13013 0.14281 0.15168 0.15827 0.15936 Eigenvalues --- 0.15987 0.15996 0.16004 0.16009 0.16078 Eigenvalues --- 0.16399 0.16990 0.19129 0.19820 0.21081 Eigenvalues --- 0.22005 0.22229 0.22739 0.22875 0.23877 Eigenvalues --- 0.24028 0.24304 0.24513 0.24783 0.24984 Eigenvalues --- 0.25205 0.25891 0.26244 0.27752 0.28853 Eigenvalues --- 0.29781 0.30122 0.30573 0.32538 0.32752 Eigenvalues --- 0.33381 0.33742 0.34334 0.34681 0.34964 Eigenvalues --- 0.35064 0.35263 0.35318 0.35364 0.35429 Eigenvalues --- 0.35431 0.35478 0.35557 0.35737 0.35956 Eigenvalues --- 0.36143 0.36592 0.39636 0.40567 0.42508 Eigenvalues --- 0.42686 0.44135 0.45570 0.45847 0.46259 Eigenvalues --- 0.46544 0.47733 0.47899 0.49033 0.50046 Eigenvalues --- 0.50936 0.51852 0.51944 0.52565 0.54205 Eigenvalues --- 0.54636 0.56344 0.56838 0.58501 0.61290 Eigenvalues --- 0.64470 0.68386 1.29871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.41012711D-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: 0.19896 0.80104 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 -0.00000 0.00000 0.00000 2.05436 R20 2.06623 0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 -0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 -0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 -0.00000 0.00000 -0.00000 2.04651 R28 2.74759 0.00000 -0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 0.00000 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-0.00089 D109 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 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 0.000033 0.000004 NO Predicted change in Energy=-4.661284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618115 5.312593 7.284427 2 9 0 -1.114000 7.942134 3.832617 3 9 0 3.890596 9.618381 3.870323 4 8 0 3.106216 5.627732 4.901539 5 1 0 3.255436 5.388008 3.965260 6 7 0 5.272922 7.439823 0.955624 7 7 0 4.363246 6.039331 2.465098 8 7 0 4.956401 7.080645 3.087591 9 7 0 2.048746 7.544108 8.478211 10 7 0 -0.372929 9.400891 15.457665 11 6 0 4.576211 6.301027 1.188001 12 6 0 5.490164 7.904702 2.173835 13 6 0 4.935425 7.172739 4.539300 14 6 0 3.532494 6.929901 5.061229 15 6 0 2.417082 8.010129 4.922022 16 6 0 1.059370 7.519472 4.584766 17 6 0 0.115831 8.375084 4.148250 18 6 0 0.349404 9.805993 4.257553 19 6 0 1.638408 10.186033 4.202710 20 6 0 2.662347 9.349267 4.360353 21 6 0 3.065463 7.582007 6.293758 22 6 0 2.282561 6.923123 7.359866 23 6 0 0.985105 5.532058 8.862338 24 6 0 1.313415 6.768400 9.347572 25 6 0 0.950695 7.317983 10.667574 26 6 0 0.329380 6.523588 11.640428 27 6 0 -0.014643 7.054602 12.873226 28 6 0 0.265969 8.398114 13.149940 29 6 0 0.891181 9.200913 12.189860 30 6 0 1.229493 8.659367 10.958745 31 6 0 -0.087935 8.953640 14.428301 32 1 0 4.216072 5.648209 0.406195 33 1 0 6.011146 8.812951 2.439982 34 1 0 0.827462 6.468517 4.705278 35 1 0 -0.477384 10.443509 4.565404 36 1 0 3.693265 8.374092 6.689693 37 1 0 0.411218 4.748243 9.334509 38 1 0 0.117396 5.478749 11.441338 39 1 0 -0.494701 6.436546 13.623400 40 1 0 1.106721 10.240151 12.411402 41 1 0 1.713393 9.271421 10.207049 42 1 0 5.320184 8.149262 4.822494 43 1 0 5.578061 6.392563 4.956274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127760 0.000000 3 F 5.946435 5.277993 0.000000 4 O 2.826997 4.930443 4.195705 0.000000 5 H 3.701807 5.062917 4.278843 0.977932 0.000000 6 N 7.611601 7.022975 3.892610 4.852683 4.163905 7 N 5.593731 5.957432 3.873972 2.772324 1.975336 8 N 5.646556 6.176326 2.861594 2.970614 2.555113 9 N 2.567143 5.634086 5.378443 4.193247 5.145054 10 N 9.353088 11.739629 12.348742 11.737673 12.702111 11 C 6.847900 6.485810 4.320852 4.050256 3.207993 12 C 6.915920 6.809401 2.893681 4.278805 3.812737 13 C 4.690459 6.138966 2.742328 2.421626 2.517369 14 C 3.350095 4.911619 2.962165 1.379441 1.911894 15 C 3.673691 3.695939 2.421526 2.480150 2.914404 16 C 3.531385 2.338355 3.596066 2.805104 3.122441 17 C 4.633714 1.341475 3.983953 4.130107 4.337422 18 C 5.564372 2.407507 3.567238 5.047038 5.296135 19 C 5.766091 3.570406 2.346286 4.839518 5.068748 20 C 5.092678 4.064397 1.349499 3.786783 4.024851 21 C 2.868184 4.863621 3.271192 2.399818 3.204937 22 C 1.743842 5.001650 4.693304 2.898244 3.850508 23 C 1.714255 5.959262 7.075318 4.494018 5.399678 24 C 2.543381 6.138789 6.690629 4.927725 5.886103 25 C 3.989076 7.167229 7.754835 6.383603 7.345587 26 C 4.701287 8.065825 9.090354 7.343433 8.292138 27 C 6.077431 9.150350 10.142786 8.678912 9.634459 28 C 6.764095 9.429991 10.036845 9.153040 10.117114 29 C 6.301646 8.686126 8.853556 8.413895 9.368670 30 C 4.985232 7.535786 7.631965 7.028702 7.982171 31 C 8.197729 10.693197 11.302277 10.584114 11.548466 32 H 7.360169 6.738852 5.279052 4.630369 3.695602 33 H 7.417539 7.312008 2.681665 4.964223 4.653026 34 H 2.934842 2.588892 4.472313 2.436833 2.758656 35 H 6.173370 2.683120 4.499247 6.012228 6.312861 36 H 3.746029 5.608856 3.088048 3.329357 4.065824 37 H 2.444980 6.542021 8.104421 5.261914 6.109640 38 H 4.422632 8.091800 9.417741 7.191955 8.108469 39 H 6.775680 9.925208 11.156944 9.470568 10.413579 40 H 7.129392 9.154672 9.004808 9.037170 9.974847 41 H 4.921699 7.098911 6.709298 6.585201 7.511239 42 H 5.273815 6.513178 2.260236 3.356489 3.552824 43 H 4.718877 6.960421 3.799044 2.588046 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251088 0.000000 8 N 2.185058 1.350431 0.000000 9 N 8.185077 6.616554 6.142315 0.000000 10 N 15.685363 14.231593 13.667627 7.617410 0.000000 11 C 1.355088 1.320915 2.088250 7.815400 15.418380 12 C 1.321871 2.198724 1.341240 7.191560 14.597075 13 C 3.609427 2.431936 1.454778 4.897535 12.343176 14 C 4.488329 2.867605 2.438336 3.775516 11.377346 15 C 4.920710 3.702442 3.267602 3.605457 10.987181 16 C 5.561568 4.195165 4.197733 4.017261 11.127045 17 C 6.137032 5.131206 5.121688 4.814067 11.366355 18 C 6.382987 5.788918 5.479121 5.081126 11.230689 19 C 5.594187 5.257297 4.679317 5.042623 11.460189 20 C 4.696089 4.176209 3.468322 4.537825 11.505038 21 C 5.778301 4.326976 3.755864 2.409768 9.955304 22 C 7.086857 5.391576 5.042476 1.300379 8.874982 23 C 9.194622 7.252161 7.177536 2.308080 7.765981 24 C 9.303403 7.563165 7.249567 1.377761 6.863453 25 C 10.631014 8.975582 8.576605 2.459708 5.388456 26 C 11.808604 10.034604 9.740157 3.741297 4.831501 27 C 13.043618 11.336923 10.975910 4.879892 3.508955 28 C 13.217006 11.684066 11.179747 5.072739 2.596025 29 C 12.186433 10.799159 10.191803 4.226263 3.509489 30 C 10.858132 9.424809 8.850834 2.840428 4.833001 31 C 14.578870 13.092915 12.552495 6.477327 1.157949 32 H 2.151439 2.100885 3.128873 8.570249 16.176783 33 H 2.152620 3.226325 2.129031 7.332856 14.510760 34 H 5.896224 4.207657 4.476578 4.108948 11.209531 35 H 7.424194 6.873120 6.558873 5.486157 10.942546 36 H 6.020608 4.873108 4.030342 2.567511 9.719341 37 H 10.054177 8.029585 8.069868 3.351358 7.730139 38 H 11.848015 9.945571 9.786068 4.095845 5.635113 39 H 13.955092 12.176417 11.879926 5.845408 3.488079 40 H 12.507354 11.277447 10.570523 4.860664 3.489046 41 H 10.080370 8.798064 8.124241 2.466770 5.651413 42 H 3.931694 3.305277 2.069824 4.942953 12.127859 43 H 4.146693 2.794013 2.086120 5.117241 12.439595 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060384 3.622120 1.516442 0.000000 15 C 4.639589 4.124013 2.681371 1.558979 0.000000 16 C 5.038928 5.058946 3.891798 2.586688 1.482521 17 C 5.741061 5.744827 4.982674 3.820427 2.455132 18 C 6.290695 5.863805 5.295753 4.364615 2.818145 19 C 5.728213 4.914960 4.479236 3.863549 2.420393 20 C 4.797756 3.855409 3.152171 2.664904 1.472725 21 C 5.476497 4.791354 2.596609 1.470540 1.576497 22 C 6.613603 6.176337 3.880153 2.616507 2.672594 23 C 8.507809 8.406014 6.081572 4.784515 4.870060 24 C 8.800164 8.378480 6.033402 4.829403 4.727099 25 C 10.200043 9.648556 7.311287 6.184449 5.969985 26 C 11.284429 10.870031 8.488997 7.328772 7.190639 27 C 12.577293 12.062444 9.693887 8.580503 8.369466 28 C 12.886580 12.165959 9.871600 8.846077 8.513310 29 C 11.959502 11.097368 8.888221 7.934193 7.521157 30 C 10.593853 9.792726 7.559978 6.563197 6.186590 31 C 14.286222 13.505088 11.233793 10.244270 9.875963 32 H 1.080321 3.136817 4.463655 4.876408 5.404418 33 H 3.152183 1.080358 2.873083 4.069463 4.440985 34 H 5.143191 5.496510 4.171191 2.767087 2.224958 35 H 7.355667 6.912075 6.324328 5.354475 3.798217 36 H 5.945234 4.882842 2.758696 2.182529 2.210378 37 H 9.280296 9.329211 7.024290 5.723890 5.842382 38 H 11.211070 10.983556 8.586101 7.380686 7.361923 39 H 13.430252 13.002563 10.608917 9.474834 9.309598 40 H 12.390270 11.378782 9.275666 8.418264 7.923437 41 H 9.917771 8.981339 6.849039 5.938965 5.478826 42 H 4.144757 2.665352 1.087123 2.177079 2.908138 43 H 3.900252 3.168006 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453962 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734733 2.359846 1.331720 0.000000 21 C 2.636090 3.732626 4.058229 3.631793 2.650239 22 C 3.090795 4.137316 4.655361 4.585755 3.876531 23 C 4.717304 5.573245 6.314640 6.618038 6.136131 24 C 4.828351 5.572126 6.005380 6.185099 5.775193 25 C 6.087114 6.657030 6.902182 7.105852 6.843750 26 C 7.162893 7.720516 8.079692 8.393254 8.150257 27 C 8.370673 8.825299 9.051657 9.365697 9.214161 28 C 8.646601 9.002971 9.003534 9.226764 9.159922 29 C 7.790570 8.121000 7.973778 8.082288 8.028712 30 C 6.477338 6.906800 6.855310 6.938438 6.787327 31 C 10.013407 10.298334 10.215766 10.443264 10.444336 32 H 5.561192 6.184723 6.860849 6.453660 5.634471 33 H 5.549169 6.153426 6.028684 4.910540 3.897424 34 H 1.082964 2.109904 3.401139 3.837986 3.432855 35 H 3.303328 2.191872 1.088475 2.162041 3.331264 36 H 3.478289 4.388276 4.375735 3.700088 2.727560 37 H 5.537135 6.335496 7.166598 7.576999 7.139974 38 H 7.215569 7.847158 8.389614 8.767539 8.461562 39 H 9.234975 9.690673 9.989233 10.361381 10.210531 40 H 8.286167 8.528775 8.200443 8.226071 8.248214 41 H 5.925127 6.329665 6.127212 6.074062 5.923717 42 H 4.313663 5.252703 5.269969 4.253004 2.952573 43 H 4.671886 5.866792 6.283198 5.520792 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613505 2.216791 1.368130 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098630 4.722050 3.021737 2.507079 1.401264 27 C 7.283860 5.974242 4.405095 3.778344 2.422013 28 C 7.450533 6.306124 5.207203 4.267448 2.792431 29 C 6.489405 5.518434 4.953960 3.764837 2.422049 30 C 5.127728 4.132242 3.772891 2.485694 1.400650 31 C 8.831539 7.726903 6.621071 5.705511 4.230507 32 H 6.302925 7.329216 9.053121 9.467232 10.897098 33 H 5.004384 6.455932 8.790450 8.600214 9.774271 34 H 2.961718 3.061179 4.264148 4.677283 6.023766 35 H 4.871054 5.274414 6.687666 6.291465 7.003200 36 H 1.085495 2.131790 4.486834 3.912322 4.945766 37 H 4.931673 3.482993 1.080119 2.212501 2.944768 38 H 6.293836 4.840720 2.721580 2.734504 2.162378 39 H 8.228639 6.868901 5.067113 4.654257 3.406319 40 H 6.951832 6.156565 5.897184 4.634957 3.406515 41 H 4.471696 3.734288 4.039986 2.676527 2.147024 42 H 2.751393 4.143528 6.477886 6.199784 7.344959 43 H 3.084929 4.113279 6.090406 6.132859 7.408635 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919759 13.240232 13.622347 12.748779 11.372908 33 H 11.053138 12.175981 12.160689 11.019287 9.770216 34 H 6.953231 8.232133 8.680492 7.967999 6.638320 35 H 8.128507 8.984360 8.856098 7.845339 6.853568 36 H 6.264972 7.329783 7.313120 6.227933 4.937242 37 H 2.911324 4.245370 5.282061 5.311276 4.313305 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604369 9.719719 9.744402 8.660261 7.392397 43 H 8.499632 9.715696 9.968787 9.065232 7.751006 31 32 33 34 35 31 C 0.000000 32 H 15.035618 0.000000 33 H 13.451334 4.168234 0.000000 34 H 10.077250 5.535133 6.123604 0.000000 35 H 9.982390 7.894457 7.019770 4.186019 0.000000 36 H 8.632462 6.869215 4.860578 3.972650 5.117559 37 H 6.624291 9.746878 9.768088 4.956045 7.481312 38 H 4.586826 11.772945 11.263996 6.845315 8.501828 39 H 2.673777 14.053731 13.154550 9.015655 9.904714 40 H 2.673985 13.224182 11.203549 8.584145 8.006899 41 H 4.600515 10.744664 8.888656 6.237838 6.164532 42 H 11.052887 5.194038 2.567932 4.798249 6.240310 43 H 11.330574 4.807525 3.518177 4.757831 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614226 2.249155 0.000000 39 H 8.328832 4.697408 2.460373 0.000000 40 H 6.550598 6.333407 4.958905 4.301268 0.000000 41 H 4.134838 4.787078 4.295933 4.958190 2.483075 42 H 2.486734 7.484862 8.832312 10.686545 8.928416 43 H 3.237847 6.969146 8.527014 10.582979 9.506616 41 42 43 41 H 0.000000 42 H 6.577356 0.000000 43 H 7.126999 1.780559 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): 0.3272165 0.0637436 0.0618388 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 2865.8970585683 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000058 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3009 1781. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1786 1277. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 0.000000014 -0.000000090 -0.000001083 2 9 -0.000000148 0.000001494 0.000000367 3 9 -0.000000106 0.000001431 0.000000818 4 8 -0.000000209 0.000000562 -0.000000828 5 1 -0.000000238 0.000001382 -0.000001166 6 7 -0.000000444 0.000002605 -0.000000109 7 7 -0.000000305 0.000001809 -0.000000488 8 7 -0.000000249 0.000001425 -0.000000658 9 7 0.000000085 -0.000000522 0.000000227 10 7 0.000000471 -0.000003814 0.000000989 11 6 -0.000000031 0.000003100 -0.000000862 12 6 -0.000000273 0.000002327 -0.000000131 13 6 -0.000000012 0.000000938 -0.000000319 14 6 0.000000091 0.000001296 -0.000000320 15 6 -0.000000697 0.000000908 -0.000000015 16 6 0.000000183 0.000000897 0.000000024 17 6 -0.000000155 0.000001753 0.000000368 18 6 -0.000000330 0.000001161 0.000001082 19 6 0.000000068 0.000001131 0.000001419 20 6 -0.000000059 0.000001229 0.000000755 21 6 0.000000199 0.000000126 0.000000232 22 6 -0.000000086 -0.000000452 -0.000000524 23 6 -0.000000022 -0.000001088 -0.000000670 24 6 0.000000186 -0.000001049 -0.000000665 25 6 0.000000186 -0.000001734 -0.000000052 26 6 0.000000038 -0.000002265 -0.000000177 27 6 0.000000268 -0.000003048 -0.000000302 28 6 0.000000349 -0.000002587 0.000000584 29 6 0.000000367 -0.000002445 0.000000658 30 6 0.000000367 -0.000001596 0.000000594 31 6 0.000000416 -0.000003640 0.000000739 32 1 -0.000000407 0.000002960 -0.000000894 33 1 -0.000000161 0.000001916 0.000000301 34 1 -0.000000160 0.000001059 -0.000000416 35 1 -0.000000030 0.000001119 0.000001437 36 1 -0.000000023 0.000000096 0.000000173 37 1 0.000000115 -0.000001056 -0.000001315 38 1 0.000000194 -0.000001989 -0.000000886 39 1 0.000000319 -0.000003044 -0.000000373 40 1 0.000000337 -0.000002510 0.000001287 41 1 0.000000166 -0.000001557 0.000000839 42 1 -0.000000045 0.000000882 0.000000064 43 1 -0.000000228 0.000000880 -0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003814 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000076 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 29 83 DE= -4.91D-11 DEPred=-4.66D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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= 0 1 0 Eigenvalues --- 0.00038 0.00195 0.00264 0.00617 0.00869 Eigenvalues --- 0.01159 0.01443 0.01562 0.01672 0.01801 Eigenvalues --- 0.01834 0.01897 0.01937 0.02070 0.02084 Eigenvalues --- 0.02108 0.02145 0.02153 0.02180 0.02184 Eigenvalues --- 0.02199 0.02208 0.02232 0.02253 0.02380 Eigenvalues --- 0.02500 0.02517 0.02574 0.02583 0.02706 Eigenvalues --- 0.03073 0.03629 0.04551 0.05311 0.05688 Eigenvalues --- 0.05891 0.05988 0.06717 0.06849 0.07447 Eigenvalues --- 0.08115 0.08343 0.09142 0.10361 0.12472 Eigenvalues --- 0.13140 0.14308 0.15075 0.15829 0.15937 Eigenvalues --- 0.15989 0.15996 0.16004 0.16010 0.16081 Eigenvalues --- 0.16351 0.16993 0.19132 0.20000 0.21017 Eigenvalues --- 0.21998 0.22243 0.22728 0.22889 0.23868 Eigenvalues --- 0.24033 0.24320 0.24534 0.24802 0.24982 Eigenvalues --- 0.25176 0.25885 0.26280 0.27726 0.28868 Eigenvalues --- 0.29858 0.30317 0.30582 0.32525 0.32854 Eigenvalues --- 0.33188 0.33447 0.34326 0.34690 0.34965 Eigenvalues --- 0.35054 0.35272 0.35316 0.35361 0.35429 Eigenvalues --- 0.35436 0.35483 0.35566 0.35732 0.35955 Eigenvalues --- 0.36132 0.36427 0.39396 0.40431 0.42508 Eigenvalues --- 0.42578 0.44306 0.45650 0.45860 0.46280 Eigenvalues --- 0.46546 0.47738 0.47892 0.49062 0.50136 Eigenvalues --- 0.51050 0.51814 0.52118 0.52657 0.54235 Eigenvalues --- 0.54781 0.56200 0.56897 0.58552 0.61116 Eigenvalues --- 0.64476 0.68399 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-5.98007343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83119 0.16881 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 -0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 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-0.00000 0.00000 -0.00000 0.01647 D91 0.00695 -0.00000 -0.00000 -0.00000 -0.00000 0.00695 D92 -3.12606 -0.00000 -0.00000 -0.00000 -0.00000 -3.12606 D93 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D94 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 0.00000 -0.00000 0.00000 -0.00548 D96 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D97 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12956 0.00000 0.00000 0.00000 0.00000 3.12956 D100 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 -0.00000 0.00000 3.13611 D104 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.001339D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618140 5.312580 7.284436 2 9 0 -1.113994 7.942138 3.832636 3 9 0 3.890604 9.618381 3.870336 4 8 0 3.106223 5.627726 4.901539 5 1 0 3.255434 5.388007 3.965258 6 7 0 5.272891 7.439840 0.955616 7 7 0 4.363236 6.039334 2.465090 8 7 0 4.956398 7.080643 3.087583 9 7 0 2.048755 7.544102 8.478211 10 7 0 -0.372958 9.400910 15.457645 11 6 0 4.576184 6.301042 1.187992 12 6 0 5.490148 7.904709 2.173827 13 6 0 4.935433 7.172731 4.539293 14 6 0 3.532504 6.929895 5.061229 15 6 0 2.417091 8.010124 4.922030 16 6 0 1.059378 7.519470 4.584776 17 6 0 0.115839 8.375085 4.148266 18 6 0 0.349413 9.805993 4.257575 19 6 0 1.638418 10.186032 4.202732 20 6 0 2.662356 9.349264 4.360366 21 6 0 3.065478 7.581997 6.293762 22 6 0 2.282577 6.923112 7.359870 23 6 0 0.985124 5.532047 8.862345 24 6 0 1.313424 6.768394 9.347574 25 6 0 0.950696 7.317982 10.667571 26 6 0 0.329375 6.523590 11.640425 27 6 0 -0.014655 7.054608 12.873218 28 6 0 0.265954 8.398122 13.149929 29 6 0 0.891171 9.200917 12.189849 30 6 0 1.229491 8.659368 10.958738 31 6 0 -0.087958 8.953652 14.428285 32 1 0 4.216035 5.648229 0.406186 33 1 0 6.011134 8.812956 2.439974 34 1 0 0.827469 6.468515 4.705286 35 1 0 -0.477374 10.443508 4.565430 36 1 0 3.693281 8.374083 6.689696 37 1 0 0.411241 4.748231 9.334517 38 1 0 0.117392 5.478751 11.441336 39 1 0 -0.494717 6.436555 13.623392 40 1 0 1.106708 10.240157 12.411388 41 1 0 1.713395 9.271419 10.207043 42 1 0 5.320198 8.149250 4.822489 43 1 0 5.578068 6.392550 4.956260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127772 0.000000 3 F 5.946435 5.277993 0.000000 4 O 2.826996 4.930445 4.195708 0.000000 5 H 3.701805 5.062911 4.278846 0.977932 0.000000 6 N 7.611596 7.022951 3.892602 4.852681 4.163904 7 N 5.593730 5.957423 3.873974 2.772325 1.975337 8 N 5.646555 6.176320 2.861596 2.970615 2.555115 9 N 2.567143 5.634073 5.378434 4.193247 5.145053 10 N 9.353089 11.739590 12.348724 11.737674 12.702109 11 C 6.847898 6.485789 4.320848 4.050255 3.207993 12 C 6.915917 6.809386 2.893675 4.278804 3.812737 13 C 4.690459 6.138966 2.742330 2.421625 2.517370 14 C 3.350096 4.911620 2.962165 1.379442 1.911895 15 C 3.673695 3.695938 2.421526 2.480150 2.914401 16 C 3.531394 2.338355 3.596066 2.805104 3.122435 17 C 4.633725 1.341475 3.983953 4.130109 4.337417 18 C 5.564379 2.407507 3.567238 5.047040 5.296132 19 C 5.766095 3.570407 2.346286 4.839519 5.068746 20 C 5.092680 4.064396 1.349499 3.786784 4.024850 21 C 2.868184 4.863623 3.271190 2.399817 3.204935 22 C 1.743842 5.001648 4.693301 2.898243 3.850506 23 C 1.714255 5.959262 7.075315 4.494018 5.399677 24 C 2.543381 6.138776 6.690621 4.927725 5.886102 25 C 3.989076 7.167207 7.754825 6.383604 7.345586 26 C 4.701287 8.065801 9.090344 7.343435 8.292138 27 C 6.077432 9.150321 10.142774 8.678914 9.634459 28 C 6.764096 9.429959 10.036830 9.153041 10.117113 29 C 6.301646 8.686094 8.853540 8.413895 9.368667 30 C 4.985232 7.535760 7.631951 7.028701 7.982168 31 C 8.197730 10.693161 11.302261 10.584114 11.548465 32 H 7.360165 6.738826 5.279048 4.630367 3.695600 33 H 7.417536 7.311995 2.681659 4.964222 4.653026 34 H 2.934853 2.588891 4.472315 2.436835 2.758650 35 H 6.173379 2.683118 4.499247 6.012229 6.312857 36 H 3.746028 5.608855 3.088042 3.329357 4.065824 37 H 2.444980 6.542023 8.104418 5.261913 6.109639 38 H 4.422632 8.091780 9.417734 7.191957 8.108470 39 H 6.775681 9.925180 11.156933 9.470570 10.413580 40 H 7.129392 9.154638 9.004791 9.037169 9.974844 41 H 4.921698 7.098885 6.709283 6.585199 7.511235 42 H 5.273814 6.513181 2.260239 3.356490 3.552825 43 H 4.718873 6.960419 3.799046 2.588043 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185070 6.616553 6.142317 0.000000 10 N 15.685351 14.231592 13.667630 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815394 15.418371 12 C 1.321871 2.198724 1.341240 7.191557 14.597070 13 C 3.609427 2.431936 1.454778 4.897541 12.343185 14 C 4.488324 2.867604 2.438336 3.775517 11.377346 15 C 4.920696 3.702438 3.267600 3.605451 10.987167 16 C 5.561549 4.195158 4.197728 4.017252 11.127025 17 C 6.137009 5.131198 5.121683 4.814055 11.366322 18 C 6.382965 5.788912 5.479117 5.081111 11.230649 19 C 5.594169 5.257294 4.679315 5.042608 11.460153 20 C 4.696075 4.176207 3.468321 4.537815 11.505016 21 C 5.778294 4.326975 3.755864 2.409768 9.955302 22 C 7.086851 5.391575 5.042477 1.300380 8.874982 23 C 9.194617 7.252161 7.177537 2.308080 7.765982 24 C 9.303396 7.563165 7.249568 1.377761 6.863454 25 C 10.631007 8.975582 8.576608 2.459708 5.388456 26 C 11.808599 10.034605 9.740162 3.741297 4.831502 27 C 13.043611 11.336924 10.975914 4.879892 3.508956 28 C 13.216996 11.684065 11.179750 5.072738 2.596025 29 C 12.186421 10.799157 10.191805 4.226262 3.509488 30 C 10.858121 9.424807 8.850835 2.840427 4.833000 31 C 14.578860 13.092915 12.552498 6.477326 1.157949 32 H 2.151439 2.100884 3.128872 8.570241 16.176770 33 H 2.152619 3.226326 2.129031 7.332854 14.510757 34 H 5.896208 4.207651 4.476575 4.108941 11.209513 35 H 7.424171 6.873113 6.558870 5.486141 10.942498 36 H 6.020602 4.873108 4.030343 2.567513 9.719342 37 H 10.054172 8.029585 8.069868 3.351359 7.730142 38 H 11.848011 9.945574 9.786073 4.095845 5.635115 39 H 13.955087 12.176420 11.879932 5.845408 3.488081 40 H 12.507341 11.277444 10.570524 4.860663 3.489044 41 H 10.080357 8.798060 8.124240 2.466769 5.651412 42 H 3.931693 3.305276 2.069824 4.942960 12.127870 43 H 4.146698 2.794012 2.086120 5.117251 12.439615 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060381 3.622117 1.516442 0.000000 15 C 4.639577 4.124004 2.681373 1.558979 0.000000 16 C 5.038912 5.058933 3.891798 2.586688 1.482520 17 C 5.741041 5.744811 4.982674 3.820428 2.455131 18 C 6.290677 5.863791 5.295754 4.364615 2.818145 19 C 5.728200 4.914948 4.479237 3.863549 2.420392 20 C 4.797745 3.855399 3.152172 2.664904 1.472724 21 C 5.476492 4.791349 2.596611 1.470539 1.576499 22 C 6.613598 6.176333 3.880156 2.616507 2.672593 23 C 8.507805 8.406012 6.081575 4.784516 4.870059 24 C 8.800158 8.378477 6.033407 4.829404 4.727094 25 C 10.200037 9.648553 7.311295 6.184449 5.969977 26 C 11.284426 10.870030 8.489006 7.328774 7.190631 27 C 12.577288 12.062442 9.693897 8.580504 8.369457 28 C 12.886573 12.165955 9.871609 8.846078 8.513299 29 C 11.959492 11.097362 8.888229 7.934192 7.521145 30 C 10.593844 9.792720 7.559985 6.563197 6.186579 31 C 14.286214 13.505084 11.233802 10.244270 9.875951 32 H 1.080321 3.136817 4.463654 4.876403 5.404404 33 H 3.152182 1.080358 2.873084 4.069460 4.440978 34 H 5.143177 5.496500 4.171192 2.767089 2.224958 35 H 7.355648 6.912061 6.324330 5.354476 3.798217 36 H 5.945230 4.882838 2.758699 2.182528 2.210378 37 H 9.280293 9.329208 7.024292 5.723890 5.842382 38 H 11.211068 10.983556 8.586110 7.380689 7.361917 39 H 13.430249 13.002563 10.608928 9.474836 9.309590 40 H 12.390259 11.378775 9.275674 8.418263 7.923424 41 H 9.917761 8.981332 6.849045 5.938963 5.478815 42 H 4.144755 2.665351 1.087123 2.177080 2.908143 43 H 3.900254 3.168011 1.093400 2.117567 3.550985 16 17 18 19 20 16 C 0.000000 17 C 1.346434 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058229 3.631791 2.650237 22 C 3.090794 4.137315 4.655358 4.585751 3.876528 23 C 4.717304 5.573244 6.314637 6.618033 6.136127 24 C 4.828343 5.572115 6.005365 6.185084 5.775184 25 C 6.087102 6.657011 6.902159 7.105830 6.843736 26 C 7.162881 7.720497 8.079668 8.393232 8.150244 27 C 8.370658 8.825275 9.051628 9.365671 9.214146 28 C 8.646583 9.002944 9.003500 9.226733 9.159903 29 C 7.790552 8.120973 7.973744 8.082257 8.028693 30 C 6.477322 6.906777 6.855281 6.938411 6.787310 31 C 10.013388 10.298304 10.215729 10.443231 10.444316 32 H 5.561172 6.184700 6.860828 6.453645 5.634458 33 H 5.549159 6.153413 6.028672 4.910530 3.897416 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375732 3.700082 2.727556 37 H 5.537137 6.335497 7.166597 7.576995 7.139972 38 H 7.215559 7.847141 8.389594 8.767520 8.461551 39 H 9.234961 9.690650 9.989204 10.361355 10.210516 40 H 8.286148 8.528745 8.200406 8.226037 8.248193 41 H 5.925112 6.329642 6.127184 6.074034 5.923699 42 H 4.313667 5.252707 5.269975 4.253009 2.952578 43 H 4.671885 5.866791 6.283199 5.520793 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098630 4.722051 3.021737 2.507080 1.401264 27 C 7.283859 5.974242 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953960 3.764837 2.422049 30 C 5.127727 4.132242 3.772892 2.485695 1.400650 31 C 8.831538 7.726902 6.621071 5.705511 4.230507 32 H 6.302919 7.329209 9.053115 9.467224 10.897088 33 H 5.004381 6.455929 8.790448 8.600212 9.774269 34 H 2.961720 3.061179 4.264149 4.677277 6.023755 35 H 4.871056 5.274412 6.687662 6.291449 7.003173 36 H 1.085495 2.131791 4.486835 3.912323 4.945768 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293837 4.840720 2.721580 2.734504 2.162378 39 H 8.228640 6.868902 5.067114 4.654258 3.406319 40 H 6.951830 6.156564 5.897185 4.634957 3.406515 41 H 4.471694 3.734287 4.039987 2.676527 2.147024 42 H 2.751396 4.143532 6.477890 6.199790 7.344968 43 H 3.084932 4.113283 6.090410 6.132869 7.408649 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919752 13.240224 13.622335 12.748766 11.372895 33 H 11.053139 12.175980 12.160687 11.019283 9.770212 34 H 6.953221 8.232120 8.680477 7.967984 6.638308 35 H 8.128478 8.984326 8.856058 7.845300 6.853535 36 H 6.264975 7.329786 7.313123 6.227934 4.937243 37 H 2.911325 4.245371 5.282063 5.311278 4.313307 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604379 9.719730 9.744413 8.660270 7.392405 43 H 8.499648 9.715714 9.968806 9.065249 7.751021 31 32 33 34 35 31 C 0.000000 32 H 15.035606 0.000000 33 H 13.451332 4.168234 0.000000 34 H 10.077233 5.535116 6.123596 0.000000 35 H 9.982346 7.894435 7.019758 4.186018 0.000000 36 H 8.632464 6.869209 4.860574 3.972651 5.117557 37 H 6.624292 9.746873 9.768086 4.956047 7.481311 38 H 4.586826 11.772940 11.263997 6.845306 8.501803 39 H 2.673777 14.053725 13.154551 9.015643 9.904679 40 H 2.673985 13.224167 11.203544 8.584129 8.006856 41 H 4.600515 10.744650 8.888650 6.237826 6.164500 42 H 11.052897 5.194036 2.567932 4.798253 6.240316 43 H 11.330594 4.807527 3.518182 4.757830 7.295985 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614228 2.249154 0.000000 39 H 8.328835 4.697409 2.460373 0.000000 40 H 6.550600 6.333408 4.958905 4.301268 0.000000 41 H 4.134839 4.787080 4.295933 4.958191 2.483075 42 H 2.486739 7.484864 8.832321 10.686555 8.928426 43 H 3.237853 6.969147 8.527029 10.582998 9.506633 41 42 43 41 H 0.000000 42 H 6.577364 0.000000 43 H 7.127012 1.780559 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): 0.3272173 0.0637438 0.0618389 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 2865.8979213410 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000022 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2497. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 920 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2497. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2034 724. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000043 -0.000000128 -0.000001035 2 9 -0.000000246 0.000001468 0.000000284 3 9 -0.000000219 0.000001310 0.000000891 4 8 -0.000000155 0.000001014 -0.000001004 5 1 -0.000000169 0.000001324 -0.000001038 6 7 -0.000000176 0.000002630 -0.000000239 7 7 -0.000000315 0.000002142 -0.000000934 8 7 -0.000000204 0.000001876 -0.000000256 9 7 0.000000098 -0.000000823 -0.000000071 10 7 0.000000499 -0.000003990 0.000001023 11 6 -0.000000364 0.000002425 -0.000000770 12 6 -0.000000280 0.000002078 0.000000028 13 6 -0.000000217 0.000001082 -0.000000323 14 6 -0.000000165 0.000000811 -0.000000408 15 6 0.000000018 0.000000943 0.000000161 16 6 -0.000000162 0.000001177 0.000000081 17 6 -0.000000023 0.000001110 0.000000574 18 6 -0.000000044 0.000001302 0.000001090 19 6 -0.000000034 0.000001337 0.000001103 20 6 0.000000007 0.000001115 0.000000865 21 6 -0.000000133 0.000000290 -0.000000067 22 6 0.000000077 -0.000000137 -0.000000338 23 6 0.000000066 -0.000000776 -0.000000945 24 6 0.000000073 -0.000001159 -0.000000180 25 6 0.000000189 -0.000001714 -0.000000082 26 6 0.000000287 -0.000002097 -0.000000477 27 6 0.000000326 -0.000002510 -0.000000043 28 6 0.000000334 -0.000002949 0.000000479 29 6 0.000000253 -0.000002475 0.000000958 30 6 0.000000160 -0.000001965 0.000000545 31 6 0.000000451 -0.000003394 0.000000548 32 1 -0.000000342 0.000002966 -0.000001048 33 1 -0.000000224 0.000002012 0.000000392 34 1 -0.000000130 0.000001077 -0.000000467 35 1 -0.000000110 0.000001196 0.000001482 36 1 0.000000010 0.000000056 0.000000299 37 1 0.000000030 -0.000001116 -0.000001202 38 1 0.000000171 -0.000002102 -0.000000878 39 1 0.000000332 -0.000003072 -0.000000423 40 1 0.000000349 -0.000002557 0.000001275 41 1 0.000000218 -0.000001497 0.000000788 42 1 -0.000000109 0.000000903 0.000000103 43 1 -0.000000085 0.000000816 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003990 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000074 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 29 84 DE= 3.14D-11 DEPred=-1.00D-11 R=-3.13D+00 Trust test=-3.13D+00 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00038 0.00190 0.00259 0.00582 0.00885 Eigenvalues --- 0.01099 0.01452 0.01561 0.01684 0.01800 Eigenvalues --- 0.01834 0.01893 0.01938 0.02079 0.02084 Eigenvalues --- 0.02114 0.02145 0.02153 0.02176 0.02184 Eigenvalues --- 0.02201 0.02208 0.02232 0.02261 0.02368 Eigenvalues --- 0.02517 0.02531 0.02569 0.02584 0.02696 Eigenvalues --- 0.03058 0.03647 0.04518 0.05289 0.05709 Eigenvalues --- 0.05911 0.05993 0.06706 0.06828 0.07446 Eigenvalues --- 0.08096 0.08341 0.09135 0.10345 0.12504 Eigenvalues --- 0.12955 0.14362 0.15158 0.15827 0.15932 Eigenvalues --- 0.15988 0.15996 0.16004 0.16009 0.16081 Eigenvalues --- 0.16418 0.17015 0.19139 0.19906 0.21020 Eigenvalues --- 0.22002 0.22244 0.22705 0.22877 0.23866 Eigenvalues --- 0.24038 0.24311 0.24524 0.24800 0.24983 Eigenvalues --- 0.25205 0.25885 0.26304 0.27791 0.28790 Eigenvalues --- 0.29830 0.30140 0.30515 0.32509 0.32764 Eigenvalues --- 0.33378 0.33606 0.34329 0.34660 0.34965 Eigenvalues --- 0.35062 0.35273 0.35315 0.35366 0.35429 Eigenvalues --- 0.35434 0.35480 0.35559 0.35732 0.35957 Eigenvalues --- 0.36144 0.36516 0.39396 0.40455 0.42504 Eigenvalues --- 0.42575 0.44104 0.45694 0.45876 0.46263 Eigenvalues --- 0.46546 0.47779 0.47891 0.48974 0.50140 Eigenvalues --- 0.50996 0.51828 0.52005 0.52686 0.54164 Eigenvalues --- 0.54719 0.56231 0.56884 0.58512 0.61179 Eigenvalues --- 0.64466 0.68366 1.29852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.03395088D-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: 0.61240 0.38760 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 0.00000 -0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 -0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 0.00000 -0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 -0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 0.00000 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-0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.318126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618101 5.312601 7.284421 2 9 0 -1.114004 7.942126 3.832600 3 9 0 3.890586 9.618385 3.870316 4 8 0 3.106215 5.627736 4.901541 5 1 0 3.255443 5.388009 3.965265 6 7 0 5.272934 7.439816 0.955631 7 7 0 4.363266 6.039322 2.465108 8 7 0 4.956407 7.080645 3.087597 9 7 0 2.048737 7.544113 8.478208 10 7 0 -0.372899 9.400879 15.457680 11 6 0 4.576234 6.301014 1.188010 12 6 0 5.490165 7.904704 2.173839 13 6 0 4.935422 7.172747 4.539305 14 6 0 3.532489 6.929907 5.061229 15 6 0 2.417074 8.010131 4.922016 16 6 0 1.059364 7.519470 4.584756 17 6 0 0.115825 8.375080 4.148236 18 6 0 0.349393 9.805989 4.257538 19 6 0 1.638397 10.186032 4.202699 20 6 0 2.662337 9.349269 4.360344 21 6 0 3.065452 7.582014 6.293755 22 6 0 2.282550 6.923130 7.359862 23 6 0 0.985094 5.532064 8.862334 24 6 0 1.313406 6.768405 9.347570 25 6 0 0.950692 7.317985 10.667575 26 6 0 0.329367 6.523592 11.640424 27 6 0 -0.014647 7.054602 12.873226 28 6 0 0.265982 8.398109 13.149948 29 6 0 0.891203 9.200906 12.189872 30 6 0 1.229506 8.659364 10.958753 31 6 0 -0.087913 8.953630 14.428313 32 1 0 4.216105 5.648187 0.406206 33 1 0 6.011137 8.812959 2.439984 34 1 0 0.827459 6.468515 4.705268 35 1 0 -0.477397 10.443504 4.565385 36 1 0 3.693250 8.374103 6.689690 37 1 0 0.411209 4.748248 9.334505 38 1 0 0.117369 5.478757 11.441327 39 1 0 -0.494712 6.436547 13.623397 40 1 0 1.106755 10.240140 12.411420 41 1 0 1.713413 9.271417 10.207061 42 1 0 5.320177 8.149272 4.822497 43 1 0 5.578058 6.392575 4.956288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127755 0.000000 3 F 5.946434 5.277991 0.000000 4 O 2.826997 4.930445 4.195705 0.000000 5 H 3.701807 5.062923 4.278844 0.977932 0.000000 6 N 7.611599 7.022980 3.892613 4.852681 4.163902 7 N 5.593732 5.957448 3.873981 2.772325 1.975336 8 N 5.646556 6.176331 2.861598 2.970614 2.555112 9 N 2.567143 5.634095 5.378446 4.193246 5.145054 10 N 9.353089 11.739663 12.348750 11.737671 12.702110 11 C 6.847900 6.485825 4.320859 4.050256 3.207992 12 C 6.915918 6.809401 2.893681 4.278803 3.812734 13 C 4.690460 6.138968 2.742330 2.421626 2.517368 14 C 3.350096 4.911620 2.962165 1.379442 1.911895 15 C 3.673689 3.695939 2.421526 2.480150 2.914406 16 C 3.531381 2.338356 3.596065 2.805104 3.122444 17 C 4.633710 1.341475 3.983952 4.130109 4.337427 18 C 5.564367 2.407507 3.567238 5.047039 5.296140 19 C 5.766087 3.570406 2.346286 4.839518 5.068751 20 C 5.092675 4.064397 1.349499 3.786783 4.024853 21 C 2.868184 4.863622 3.271193 2.399818 3.204937 22 C 1.743842 5.001651 4.693305 2.898243 3.850508 23 C 1.714255 5.959265 7.075320 4.494017 5.399678 24 C 2.543381 6.138798 6.690632 4.927724 5.886103 25 C 3.989076 7.167245 7.754840 6.383601 7.345587 26 C 4.701287 8.065834 9.090358 7.343432 8.292137 27 C 6.077431 9.150366 10.142791 8.678910 9.634458 28 C 6.764096 9.430019 10.036852 9.153038 10.117114 29 C 6.301646 8.686160 8.853565 8.413893 9.368670 30 C 4.985232 7.535816 7.631973 7.028700 7.982172 31 C 8.197729 10.693228 11.302286 10.584111 11.548466 32 H 7.360169 6.738873 5.279061 4.630368 3.695601 33 H 7.417536 7.312002 2.681659 4.964221 4.653023 34 H 2.934839 2.588892 4.472312 2.436834 2.758660 35 H 6.173365 2.683120 4.499247 6.012229 6.312865 36 H 3.746030 5.608855 3.088049 3.329357 4.065824 37 H 2.444980 6.542024 8.104422 5.261913 6.109640 38 H 4.422632 8.091798 9.417744 7.191953 8.108467 39 H 6.775680 9.925220 11.156949 9.470566 10.413578 40 H 7.129392 9.154714 9.004819 9.037168 9.974847 41 H 4.921700 7.098947 6.709307 6.585199 7.511240 42 H 5.273816 6.513179 2.260237 3.356490 3.552823 43 H 4.718877 6.960423 3.799045 2.588046 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185078 6.616557 6.142315 0.000000 10 N 15.685364 14.231594 13.667624 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815403 15.418384 12 C 1.321871 2.198724 1.341240 7.191559 14.597071 13 C 3.609427 2.431936 1.454778 4.897532 12.343166 14 C 4.488328 2.867608 2.438336 3.775516 11.377344 15 C 4.920712 3.702452 3.267605 3.605462 10.987191 16 C 5.561570 4.195177 4.197736 4.017268 11.127065 17 C 6.137037 5.131222 5.121694 4.814075 11.366382 18 C 6.382995 5.788934 5.479127 5.081133 11.230717 19 C 5.594194 5.257312 4.679323 5.042628 11.460209 20 C 4.696094 4.176222 3.468327 4.537829 11.505050 21 C 5.778301 4.326980 3.755865 2.409768 9.955303 22 C 7.086857 5.391578 5.042476 1.300380 8.874982 23 C 9.194621 7.252163 7.177535 2.308080 7.765982 24 C 9.303403 7.563167 7.249566 1.377761 6.863454 25 C 10.631015 8.975584 8.576604 2.459708 5.388456 26 C 11.808604 10.034605 9.740156 3.741297 4.831501 27 C 13.043618 11.336924 10.975909 4.879893 3.508955 28 C 13.217007 11.684067 11.179745 5.072739 2.596025 29 C 12.186435 10.799161 10.191800 4.226263 3.509489 30 C 10.858133 9.424812 8.850832 2.840427 4.833000 31 C 14.578871 13.092917 12.552492 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570253 16.176790 33 H 2.152620 3.226325 2.129031 7.332853 14.510754 34 H 5.896224 4.207666 4.476580 4.108955 11.209549 35 H 7.424202 6.873136 6.558879 5.486165 10.942581 36 H 6.020608 4.873111 4.030343 2.567509 9.719336 37 H 10.054175 8.029585 8.069867 3.351359 7.730141 38 H 11.848014 9.945571 9.786068 4.095846 5.635113 39 H 13.955092 12.176418 11.879925 5.845408 3.488080 40 H 12.507357 11.277450 10.570520 4.860663 3.489045 41 H 10.080372 8.798068 8.124238 2.466769 5.651413 42 H 3.931694 3.305277 2.069824 4.942951 12.127850 43 H 4.146694 2.794009 2.086119 5.117233 12.439575 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060386 3.622119 1.516442 0.000000 15 C 4.639596 4.124012 2.681372 1.558979 0.000000 16 C 5.038937 5.058944 3.891800 2.586688 1.482521 17 C 5.741075 5.744826 4.982675 3.820428 2.455131 18 C 6.290710 5.863806 5.295754 4.364615 2.818145 19 C 5.728228 4.914961 4.479236 3.863548 2.420392 20 C 4.797766 3.855409 3.152172 2.664904 1.472724 21 C 5.476500 4.791353 2.596609 1.470540 1.576498 22 C 6.613605 6.176335 3.880152 2.616507 2.672595 23 C 8.507809 8.406013 6.081571 4.784515 4.870061 24 C 8.800166 8.378478 6.033398 4.829403 4.727103 25 C 10.200046 9.648554 7.311282 6.184448 5.969991 26 C 11.284431 10.870029 8.488995 7.328772 7.190642 27 C 12.577295 12.062442 9.693883 8.580502 8.369471 28 C 12.886584 12.165957 9.871593 8.846076 8.513319 29 C 11.959507 11.097365 8.888212 7.934191 7.521168 30 C 10.593858 9.792724 7.559970 6.563196 6.186600 31 C 14.286226 13.505085 11.233784 10.244268 9.875973 32 H 1.080321 3.136817 4.463654 4.876410 5.404427 33 H 3.152183 1.080358 2.873084 4.069461 4.440980 34 H 5.143197 5.496508 4.171192 2.767088 2.224958 35 H 7.355683 6.912076 6.324329 5.354475 3.798217 36 H 5.945236 4.882842 2.758695 2.182528 2.210378 37 H 9.280296 9.329209 7.024289 5.723889 5.842383 38 H 11.211070 10.983555 8.586101 7.380686 7.361924 39 H 13.430253 13.002561 10.608914 9.474833 9.309602 40 H 12.390276 11.378779 9.275655 8.418262 7.923450 41 H 9.917777 8.981337 6.849029 5.938964 5.478839 42 H 4.144757 2.665351 1.087123 2.177079 2.908139 43 H 3.900250 3.168009 1.093400 2.117568 3.550983 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732627 4.058228 3.631791 2.650239 22 C 3.090796 4.137318 4.655361 4.585755 3.876532 23 C 4.717306 5.573247 6.314642 6.618038 6.136131 24 C 4.828358 5.572134 6.005386 6.185103 5.775196 25 C 6.087125 6.657043 6.902195 7.105861 6.843756 26 C 7.162900 7.720524 8.079699 8.393259 8.150261 27 C 8.370683 8.825312 9.051670 9.365706 9.214168 28 C 8.646617 9.002994 9.003557 9.226780 9.159932 29 C 7.790591 8.121029 7.973808 8.082309 8.028726 30 C 6.477357 6.906826 6.855336 6.938457 6.787339 31 C 10.013425 10.298360 10.215793 10.443283 10.444348 32 H 5.561204 6.184742 6.860870 6.453679 5.634484 33 H 5.549164 6.153420 6.028678 4.910534 3.897419 34 H 1.082964 2.109904 3.401139 3.837986 3.432855 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375733 3.700085 2.727559 37 H 5.537138 6.335498 7.166600 7.576999 7.139975 38 H 7.215569 7.847156 8.389613 8.767537 8.461562 39 H 9.234983 9.690683 9.989242 10.361387 10.210536 40 H 8.286192 8.528810 8.200481 8.226098 8.248231 41 H 5.925151 6.329697 6.127245 6.074085 5.923733 42 H 4.313664 5.252704 5.269970 4.253004 2.952573 43 H 4.671886 5.866793 6.283199 5.520792 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098630 4.722051 3.021736 2.507079 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489405 5.518434 4.953961 3.764837 2.422049 30 C 5.127728 4.132242 3.772892 2.485695 1.400650 31 C 8.831539 7.726903 6.621071 5.705511 4.230507 32 H 6.302929 7.329219 9.053122 9.467235 10.897102 33 H 5.004382 6.455929 8.790448 8.600211 9.774268 34 H 2.961720 3.061182 4.264151 4.677290 6.023777 35 H 4.871053 5.274414 6.687667 6.291472 7.003215 36 H 1.085495 2.131790 4.486834 3.912321 4.945764 37 H 4.931673 3.482993 1.080119 2.212501 2.944769 38 H 6.293837 4.840720 2.721579 2.734504 2.162378 39 H 8.228640 6.868901 5.067113 4.654258 3.406319 40 H 6.951831 6.156565 5.897186 4.634957 3.406515 41 H 4.471695 3.734288 4.039987 2.676528 2.147024 42 H 2.751394 4.143528 6.477886 6.199782 7.344956 43 H 3.084927 4.113275 6.090402 6.132851 7.408623 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919762 13.240236 13.622353 12.748787 11.372916 33 H 11.053136 12.175978 12.160684 11.019281 9.770211 34 H 6.953238 8.232143 8.680508 7.968019 6.638339 35 H 8.128515 8.984376 8.856126 7.845376 6.853600 36 H 6.264972 7.329782 7.313117 6.227928 4.937237 37 H 2.911324 4.245370 5.282062 5.311278 4.313307 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604368 9.719716 9.744396 8.660252 7.392389 43 H 8.499624 9.715685 9.968771 9.065213 7.750989 31 32 33 34 35 31 C 0.000000 32 H 15.035625 0.000000 33 H 13.451328 4.168234 0.000000 34 H 10.077267 5.535142 6.123598 0.000000 35 H 9.982423 7.894479 7.019764 4.186019 0.000000 36 H 8.632458 6.869218 4.860576 3.972651 5.117557 37 H 6.624292 9.746879 9.768085 4.956048 7.481314 38 H 4.586826 11.772945 11.263995 6.845315 8.501826 39 H 2.673777 14.053734 13.154548 9.015663 9.904725 40 H 2.673985 13.224192 11.203542 8.584168 8.006945 41 H 4.600515 10.744674 8.888650 6.237860 6.164571 42 H 11.052879 5.194038 2.567932 4.798250 6.240310 43 H 11.330556 4.807522 3.518182 4.757832 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614228 2.249152 0.000000 39 H 8.328832 4.697408 2.460373 0.000000 40 H 6.550592 6.333409 4.958905 4.301268 0.000000 41 H 4.134831 4.787081 4.295933 4.958191 2.483075 42 H 2.486734 7.484861 8.832314 10.686543 8.928405 43 H 3.237844 6.969141 8.527011 10.582969 9.506593 41 42 43 41 H 0.000000 42 H 6.577346 0.000000 43 H 7.126979 1.780559 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): 0.3272156 0.0637436 0.0618388 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 2865.8964198429 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000030 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2666 2025. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 401. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3418 2676. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000004 -0.000000179 -0.000001031 2 9 0.000000021 0.000001543 0.000000409 3 9 -0.000000005 0.000001383 0.000000816 4 8 -0.000000168 0.000000668 -0.000000961 5 1 -0.000000254 0.000001396 -0.000001079 6 7 -0.000000460 0.000002717 -0.000000243 7 7 -0.000000236 0.000001994 -0.000000655 8 7 -0.000000216 0.000001502 -0.000000485 9 7 -0.000000014 -0.000000609 0.000000147 10 7 0.000000405 -0.000003833 0.000000935 11 6 -0.000000322 0.000002852 -0.000000822 12 6 -0.000000153 0.000002143 0.000000030 13 6 0.000000043 0.000000991 -0.000000407 14 6 0.000000069 0.000001038 -0.000000426 15 6 -0.000000263 0.000000805 0.000000151 16 6 -0.000000108 0.000001020 -0.000000058 17 6 -0.000000300 0.000001603 0.000000358 18 6 -0.000000099 0.000001219 0.000001173 19 6 -0.000000159 0.000001102 0.000001381 20 6 -0.000000143 0.000001381 0.000000684 21 6 0.000000011 0.000000237 0.000000100 22 6 0.000000018 -0.000000390 -0.000000340 23 6 0.000000073 -0.000000915 -0.000000777 24 6 0.000000163 -0.000001105 -0.000000518 25 6 0.000000215 -0.000001721 -0.000000057 26 6 0.000000217 -0.000002203 -0.000000311 27 6 0.000000265 -0.000002966 -0.000000234 28 6 0.000000322 -0.000002791 0.000000433 29 6 0.000000345 -0.000002357 0.000000652 30 6 0.000000265 -0.000001797 0.000000541 31 6 0.000000429 -0.000003478 0.000000940 32 1 -0.000000453 0.000002982 -0.000000975 33 1 -0.000000165 0.000001973 0.000000357 34 1 -0.000000155 0.000000998 -0.000000427 35 1 -0.000000009 0.000001091 0.000001448 36 1 0.000000005 0.000000132 0.000000251 37 1 0.000000081 -0.000001064 -0.000001280 38 1 0.000000218 -0.000002030 -0.000000869 39 1 0.000000324 -0.000003045 -0.000000372 40 1 0.000000293 -0.000002500 0.000001288 41 1 0.000000173 -0.000001539 0.000000826 42 1 -0.000000088 0.000000908 0.000000099 43 1 -0.000000182 0.000000846 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003833 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000694 RMS 0.000000117 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 29 85 DE= 0.00D+00 DEPred=-2.32D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00037 0.00191 0.00268 0.00660 0.00891 Eigenvalues --- 0.01169 0.01457 0.01565 0.01666 0.01801 Eigenvalues --- 0.01836 0.01892 0.01947 0.02070 0.02085 Eigenvalues --- 0.02111 0.02146 0.02153 0.02175 0.02184 Eigenvalues --- 0.02201 0.02208 0.02236 0.02254 0.02390 Eigenvalues --- 0.02503 0.02518 0.02571 0.02584 0.02770 Eigenvalues --- 0.03041 0.03646 0.04531 0.05283 0.05696 Eigenvalues --- 0.05944 0.05984 0.06700 0.06854 0.07451 Eigenvalues --- 0.08097 0.08357 0.09121 0.10319 0.12461 Eigenvalues --- 0.13172 0.14121 0.15230 0.15829 0.15928 Eigenvalues --- 0.15988 0.15997 0.16004 0.16009 0.16079 Eigenvalues --- 0.16355 0.17005 0.19151 0.19876 0.21068 Eigenvalues --- 0.22004 0.22303 0.22666 0.22872 0.23874 Eigenvalues --- 0.24031 0.24309 0.24519 0.24818 0.24985 Eigenvalues --- 0.25220 0.25874 0.26255 0.27809 0.28879 Eigenvalues --- 0.29815 0.30214 0.30518 0.32484 0.32816 Eigenvalues --- 0.33334 0.33481 0.34336 0.34733 0.34967 Eigenvalues --- 0.35054 0.35276 0.35318 0.35373 0.35431 Eigenvalues --- 0.35440 0.35480 0.35562 0.35729 0.35957 Eigenvalues --- 0.36144 0.36505 0.39360 0.40466 0.42505 Eigenvalues --- 0.42620 0.44266 0.45714 0.45869 0.46194 Eigenvalues --- 0.46549 0.47675 0.47896 0.49004 0.50124 Eigenvalues --- 0.50961 0.51851 0.52030 0.52644 0.54159 Eigenvalues --- 0.54803 0.56247 0.56853 0.58517 0.61221 Eigenvalues --- 0.64457 0.68255 1.29817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.08516057D-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= 3.73626252D-04 Quartic linear search produced a step of -0.42358. Iteration 1 RMS(Cart)= 0.00007188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 -0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 -0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 -0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 -0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 0.00000 -0.00000 -0.00000 2.51659 R32 2.79248 0.00000 0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 -0.00000 0.00000 -0.00000 -0.00000 2.58539 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78759 0.00000 0.00000 -0.00000 -0.00000 2.78759 R37 2.64800 0.00000 0.00000 -0.00000 -0.00000 2.64800 R38 2.64685 0.00000 0.00000 -0.00000 -0.00000 2.64684 R39 2.61856 -0.00000 -0.00000 0.00000 0.00000 2.61856 R40 2.04951 -0.00000 -0.00000 0.00000 0.00000 2.04952 R41 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 0.00000 0.00000 0.00000 0.00000 2.64368 R44 2.71757 0.00000 0.00000 0.00000 0.00000 2.71757 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 -0.00000 -0.00000 0.00000 0.00000 2.04738 A1 1.55344 -0.00000 -0.00000 0.00000 0.00000 1.55344 A2 1.87034 -0.00000 -0.00000 -0.00000 -0.00000 1.87034 A3 1.79467 -0.00000 -0.00000 -0.00000 -0.00000 1.79467 A4 1.79475 -0.00000 -0.00000 0.00000 -0.00000 1.79475 A5 1.91189 0.00000 0.00000 -0.00000 0.00000 1.91189 A6 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A7 2.27403 -0.00000 -0.00000 -0.00000 -0.00000 2.27402 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99894 0.00000 0.00000 -0.00000 -0.00000 1.99894 A10 2.15931 0.00000 0.00000 -0.00000 0.00000 2.15931 A11 2.12493 -0.00000 -0.00000 0.00000 -0.00000 2.12493 A12 1.92450 -0.00000 -0.00000 0.00000 0.00000 1.92450 A13 2.21673 -0.00000 -0.00000 -0.00000 -0.00000 2.21673 A14 2.14194 0.00000 0.00000 0.00000 0.00000 2.14194 A15 1.92480 -0.00000 -0.00000 0.00000 -0.00000 1.92480 A16 1.88779 0.00000 -0.00000 -0.00000 -0.00000 1.88779 A17 1.90382 0.00000 0.00000 0.00000 0.00000 1.90383 A18 1.96234 0.00000 0.00000 -0.00000 -0.00000 1.96234 A19 1.87363 0.00000 -0.00000 0.00000 0.00000 1.87363 A20 1.91090 -0.00000 0.00000 -0.00000 0.00000 1.91090 A21 1.97927 -0.00000 -0.00000 0.00000 0.00000 1.97927 A22 2.00717 -0.00000 -0.00000 -0.00000 -0.00000 2.00717 A23 2.00148 -0.00000 -0.00000 -0.00000 -0.00000 2.00148 A24 2.11791 0.00000 0.00000 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0.00000 0.00000 -0.04122 D40 -2.56092 -0.00000 -0.00000 -0.00000 -0.00000 -2.56092 D41 2.45236 -0.00000 -0.00000 0.00000 0.00000 2.45236 D42 -0.06735 -0.00000 -0.00000 0.00000 -0.00000 -0.06735 D43 0.07414 -0.00000 -0.00000 0.00000 0.00000 0.07414 D44 2.66745 0.00000 0.00000 0.00000 0.00000 2.66745 D45 -2.39448 -0.00000 -0.00000 0.00000 0.00000 -2.39448 D46 0.19883 0.00000 0.00000 0.00000 0.00000 0.19883 D47 -2.87590 -0.00000 0.00000 -0.00001 -0.00001 -2.87591 D48 0.28044 0.00000 0.00000 -0.00001 -0.00001 0.28042 D49 -0.28707 -0.00000 0.00000 -0.00001 -0.00001 -0.28708 D50 2.86927 0.00000 0.00000 -0.00001 -0.00001 2.86926 D51 2.29126 -0.00000 0.00000 -0.00001 -0.00001 2.29124 D52 -0.83559 -0.00000 0.00000 -0.00001 -0.00001 -0.83561 D53 0.07328 -0.00000 -0.00000 0.00002 0.00002 0.07330 D54 3.07233 0.00000 0.00000 0.00001 0.00001 3.07235 D55 -2.47345 -0.00000 -0.00000 0.00001 0.00001 -2.47344 D56 0.52560 0.00000 -0.00000 0.00001 0.00001 0.52561 D57 1.24221 0.00000 -0.00000 0.00002 0.00002 1.24223 D58 -2.04192 0.00000 -0.00000 0.00001 0.00001 -2.04191 D59 -0.20288 0.00000 -0.00000 0.00001 0.00001 -0.20287 D60 -2.55640 0.00000 0.00000 0.00000 0.00000 -2.55640 D61 2.32291 -0.00000 -0.00000 0.00000 -0.00000 2.32291 D62 -0.03062 0.00000 0.00000 -0.00000 -0.00000 -0.03062 D63 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D64 -0.20872 -0.00000 -0.00000 0.00000 0.00000 -0.20872 D65 -0.02157 -0.00000 -0.00000 0.00000 0.00000 -0.02157 D66 2.91803 -0.00000 -0.00000 0.00000 0.00000 2.91803 D67 -2.83055 -0.00000 -0.00000 0.00000 0.00000 -2.83055 D68 0.51542 -0.00000 -0.00000 0.00001 0.00001 0.51543 D69 0.50887 0.00000 -0.00000 0.00000 0.00000 0.50887 D70 -2.42834 0.00000 -0.00000 0.00000 0.00000 -2.42834 D71 -0.27324 -0.00000 0.00000 -0.00000 -0.00000 -0.27324 D72 2.64857 -0.00000 0.00000 -0.00000 -0.00000 2.64856 D73 2.73958 0.00000 0.00000 -0.00001 -0.00001 2.73957 D74 -0.25356 -0.00000 -0.00000 -0.00000 -0.00000 -0.25357 D75 -0.12378 0.00000 0.00001 -0.00002 -0.00002 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D112 0.00061 -0.00000 -0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000423 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-4.601647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618049 5.312617 7.284401 2 9 0 -1.113999 7.942191 3.832597 3 9 0 3.890613 9.618373 3.870310 4 8 0 3.106190 5.627734 4.901534 5 1 0 3.255417 5.388008 3.965257 6 7 0 5.272958 7.439793 0.955639 7 7 0 4.363248 6.039315 2.465106 8 7 0 4.956410 7.080623 3.087603 9 7 0 2.048739 7.544108 8.478209 10 7 0 -0.372903 9.400870 15.457681 11 6 0 4.576230 6.301006 1.188011 12 6 0 5.490193 7.904671 2.173850 13 6 0 4.935419 7.172722 4.539311 14 6 0 3.532480 6.929899 5.061226 15 6 0 2.417081 8.010137 4.922011 16 6 0 1.059365 7.519497 4.584745 17 6 0 0.115836 8.375124 4.148237 18 6 0 0.349425 9.806030 4.257555 19 6 0 1.638434 10.186052 4.202714 20 6 0 2.662364 9.349274 4.360347 21 6 0 3.065447 7.582009 6.293753 22 6 0 2.282534 6.923130 7.359856 23 6 0 0.985051 5.532078 8.862318 24 6 0 1.313394 6.768406 9.347565 25 6 0 0.950690 7.317982 10.667574 26 6 0 0.329487 6.523552 11.640470 27 6 0 -0.014528 7.054560 12.873273 28 6 0 0.265981 8.398101 13.149949 29 6 0 0.891085 9.200935 12.189828 30 6 0 1.229390 8.659395 10.958708 31 6 0 -0.087915 8.953621 14.428315 32 1 0 4.216089 5.648191 0.406202 33 1 0 6.011185 8.812914 2.440000 34 1 0 0.827446 6.468543 4.705244 35 1 0 -0.477354 10.443553 4.565414 36 1 0 3.693253 8.374089 6.689693 37 1 0 0.411138 4.748277 9.334479 38 1 0 0.117594 5.478688 11.441411 39 1 0 -0.494498 6.436476 13.623481 40 1 0 1.106546 10.240195 12.411341 41 1 0 1.713207 9.271475 10.206980 42 1 0 5.320185 8.149243 4.822505 43 1 0 5.578044 6.392542 4.956296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127738 0.000000 3 F 5.946435 5.277987 0.000000 4 O 2.826998 4.930450 4.195706 0.000000 5 H 3.701807 5.062929 4.278841 0.977932 0.000000 6 N 7.611601 7.022999 3.892608 4.852683 4.163903 7 N 5.593730 5.957450 3.873969 2.772323 1.975334 8 N 5.646558 6.176340 2.861596 2.970614 2.555112 9 N 2.567143 5.634101 5.378458 4.193245 5.145054 10 N 9.353086 11.739657 12.348767 11.737670 12.702109 11 C 6.847899 6.485833 4.320848 4.050255 3.207991 12 C 6.915922 6.809420 2.893684 4.278805 3.812736 13 C 4.690464 6.138973 2.742333 2.421626 2.517369 14 C 3.350097 4.911623 2.962167 1.379442 1.911894 15 C 3.673683 3.695940 2.421527 2.480148 2.914403 16 C 3.531372 2.338356 3.596062 2.805106 3.122444 17 C 4.633693 1.341475 3.983949 4.130112 4.337431 18 C 5.564347 2.407508 3.567238 5.047041 5.296144 19 C 5.766071 3.570404 2.346286 4.839517 5.068752 20 C 5.092669 4.064396 1.349499 3.786783 4.024852 21 C 2.868184 4.863619 3.271201 2.399818 3.204937 22 C 1.743842 5.001647 4.693313 2.898243 3.850507 23 C 1.714256 5.959257 7.075326 4.494017 5.399678 24 C 2.543380 6.138801 6.690642 4.927722 5.886102 25 C 3.989075 7.167251 7.754853 6.383600 7.345585 26 C 4.701287 8.065921 9.090376 7.343421 8.292131 27 C 6.077430 9.150440 10.142810 8.678902 9.634453 28 C 6.764093 9.430018 10.036868 9.153037 10.117112 29 C 6.301642 8.686087 8.853575 8.413898 9.368673 30 C 4.985229 7.535736 7.631981 7.028706 7.982175 31 C 8.197727 10.693225 11.302302 10.584110 11.548465 32 H 7.360165 6.738877 5.279046 4.630367 3.695599 33 H 7.417542 7.312026 2.681674 4.964224 4.653025 34 H 2.934836 2.588892 4.472308 2.436835 2.758656 35 H 6.173338 2.683122 4.499247 6.012228 6.312868 36 H 3.746032 5.608850 3.088060 3.329358 4.065824 37 H 2.444981 6.542005 8.104426 5.261915 6.109642 38 H 4.422632 8.091953 9.417761 7.191934 8.108454 39 H 6.775681 9.925340 11.156971 9.470553 10.413570 40 H 7.129388 9.154588 9.004826 9.037178 9.974853 41 H 4.921695 7.098792 6.709308 6.585212 7.511247 42 H 5.273821 6.513179 2.260242 3.356490 3.552824 43 H 4.718884 6.960428 3.799049 2.588048 2.717690 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185080 6.616553 6.142313 0.000000 10 N 15.685369 14.231591 13.667625 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815402 15.418384 12 C 1.321871 2.198724 1.341240 7.191562 14.597078 13 C 3.609427 2.431937 1.454778 4.897527 12.343166 14 C 4.488330 2.867604 2.438336 3.775515 11.377345 15 C 4.920715 3.702443 3.267605 3.605468 10.987197 16 C 5.561577 4.195170 4.197739 4.017279 11.127070 17 C 6.137054 5.131222 5.121702 4.814079 11.366378 18 C 6.383017 5.788937 5.479137 5.081130 11.230706 19 C 5.594211 5.257311 4.679330 5.042626 11.460204 20 C 4.696101 4.176215 3.468329 4.537835 11.505056 21 C 5.778304 4.326977 3.755866 2.409768 9.955304 22 C 7.086859 5.391575 5.042476 1.300380 8.874982 23 C 9.194623 7.252160 7.177536 2.308080 7.765977 24 C 9.303405 7.563163 7.249564 1.377761 6.863452 25 C 10.631017 8.975580 8.576602 2.459708 5.388455 26 C 11.808600 10.034592 9.740138 3.741291 4.831502 27 C 13.043616 11.336912 10.975894 4.879888 3.508956 28 C 13.217011 11.684063 11.179745 5.072739 2.596025 29 C 12.186445 10.799165 10.191815 4.226269 3.509488 30 C 10.858143 9.424816 8.850847 2.840435 4.833000 31 C 14.578876 13.092914 12.552493 6.477327 1.157949 32 H 2.151439 2.100885 3.128872 8.570251 16.176788 33 H 2.152620 3.226325 2.129031 7.332859 14.510765 34 H 5.896223 4.207654 4.476578 4.108973 11.209562 35 H 7.424226 6.873138 6.558889 5.486155 10.942559 36 H 6.020611 4.873109 4.030344 2.567506 9.719338 37 H 10.054179 8.029585 8.069870 3.351359 7.730132 38 H 11.848001 9.945548 9.786033 4.095832 5.635115 39 H 13.955086 12.176402 11.879901 5.845402 3.488081 40 H 12.507372 11.277459 10.570546 4.860672 3.489044 41 H 10.080387 8.798079 8.124268 2.466785 5.651412 42 H 3.931692 3.305276 2.069823 4.942947 12.127852 43 H 4.146694 2.794016 2.086121 5.117223 12.439570 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060384 3.622121 1.516442 0.000000 15 C 4.639592 4.124019 2.681371 1.558977 0.000000 16 C 5.038935 5.058954 3.891801 2.586689 1.482522 17 C 5.741081 5.744845 4.982679 3.820429 2.455132 18 C 6.290721 5.863829 5.295757 4.364614 2.818144 19 C 5.728234 4.914981 4.479237 3.863545 2.420390 20 C 4.797764 3.855421 3.152172 2.664903 1.472725 21 C 5.476499 4.791357 2.596609 1.470541 1.576498 22 C 6.613604 6.176339 3.880151 2.616507 2.672597 23 C 8.507809 8.406016 6.081572 4.784517 4.870062 24 C 8.800164 8.378481 6.033394 4.829402 4.727108 25 C 10.200044 9.648557 7.311278 6.184447 5.969998 26 C 11.284426 10.870018 8.488964 7.328761 7.190666 27 C 12.577291 12.062433 9.693857 8.580494 8.369493 28 C 12.886583 12.165961 9.871590 8.846077 8.513325 29 C 11.959509 11.097383 8.888233 7.934200 7.521158 30 C 10.593860 9.792741 7.559994 6.563206 6.186586 31 C 14.286226 13.505091 11.233783 10.244269 9.875979 32 H 1.080321 3.136817 4.463655 4.876407 5.404419 33 H 3.152183 1.080358 2.873083 4.069465 4.440992 34 H 5.143188 5.496511 4.171193 2.767090 2.224959 35 H 7.355695 6.912100 6.324329 5.354472 3.798215 36 H 5.945236 4.882846 2.758696 2.182529 2.210378 37 H 9.280296 9.329214 7.024293 5.723892 5.842380 38 H 11.211060 10.983528 8.586045 7.380665 7.361959 39 H 13.430248 13.002545 10.608874 9.474821 9.309633 40 H 12.390281 11.378807 9.275695 8.418278 7.923428 41 H 9.917782 8.981367 6.849080 5.938983 5.478805 42 H 4.144755 2.665350 1.087123 2.177079 2.908137 43 H 3.900255 3.168005 1.093400 2.117568 3.550982 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453962 0.000000 19 C 2.755319 2.366587 1.344979 0.000000 20 C 2.442958 2.734732 2.359847 1.331719 0.000000 21 C 2.636092 3.732623 4.058220 3.631783 2.650238 22 C 3.090799 4.137313 4.655351 4.585746 3.876532 23 C 4.717307 5.573240 6.314628 6.618027 6.136131 24 C 4.828366 5.572136 6.005381 6.185098 5.775200 25 C 6.087136 6.657048 6.902192 7.105859 6.843762 26 C 7.162952 7.720591 8.079759 8.393299 8.150289 27 C 8.370729 8.825369 9.051721 9.365741 9.214194 28 C 8.646625 9.002993 9.003549 9.226776 9.159939 29 C 7.790560 8.120970 7.973738 8.082262 8.028711 30 C 6.477320 6.906759 6.855258 6.938404 6.787320 31 C 10.013432 10.298357 10.215783 10.443278 10.444354 32 H 5.561198 6.184744 6.860877 6.453681 5.634478 33 H 5.549179 6.153444 6.028707 4.910562 3.897437 34 H 1.082964 2.109905 3.401140 3.837983 3.432855 35 H 3.303329 2.191874 1.088475 2.162041 3.331265 36 H 3.478289 4.388269 4.375721 3.700074 2.727557 37 H 5.537132 6.335481 7.166577 7.576982 7.139970 38 H 7.215656 7.847275 8.389721 8.767608 8.461604 39 H 9.235051 9.690774 9.989328 10.361446 10.210574 40 H 8.286134 8.528709 8.200363 8.226019 8.248200 41 H 5.925070 6.329566 6.127096 6.073981 5.923687 42 H 4.313664 5.252704 5.269968 4.253001 2.952571 43 H 4.671888 5.866797 6.283199 5.520790 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613503 2.216790 1.368130 0.000000 25 C 4.865410 3.587578 2.539603 1.475131 0.000000 26 C 6.098622 4.722046 3.021740 2.507078 1.401264 27 C 7.283854 5.974239 4.405095 3.778343 2.422012 28 C 7.450533 6.306124 5.207200 4.267447 2.792430 29 C 6.489412 5.518437 4.953954 3.764837 2.422048 30 C 5.127735 4.132247 3.772885 2.485694 1.400650 31 C 8.831540 7.726903 6.621067 5.705510 4.230506 32 H 6.302926 7.329216 9.053120 9.467232 10.897100 33 H 5.004389 6.455936 8.790453 8.600215 9.774273 34 H 2.961725 3.061192 4.264161 4.677308 6.023796 35 H 4.871040 5.274397 6.687645 6.291459 7.003204 36 H 1.085495 2.131790 4.486834 3.912318 4.945761 37 H 4.931674 3.482993 1.080119 2.212501 2.944765 38 H 6.293820 4.840709 2.721590 2.734502 2.162377 39 H 8.228631 6.868896 5.067117 4.654257 3.406319 40 H 6.951843 6.156571 5.897176 4.634957 3.406515 41 H 4.471711 3.734297 4.039977 2.676527 2.147025 42 H 2.751394 4.143528 6.477888 6.199779 7.344952 43 H 3.084926 4.113273 6.090402 6.132843 7.408613 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919761 13.240236 13.622351 12.748783 11.372911 33 H 11.053123 12.175968 12.160692 11.019306 9.770236 34 H 6.953298 8.232194 8.680523 7.967999 6.638313 35 H 8.128581 8.984432 8.856109 7.845280 6.853496 36 H 6.264951 7.329765 7.313117 6.227945 4.937257 37 H 2.911334 4.245373 5.282055 5.311264 4.313293 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408436 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147684 1.083428 42 H 8.604336 9.719689 9.744395 8.660279 7.392418 43 H 8.499571 9.715640 9.968763 9.065243 7.751023 31 32 33 34 35 31 C 0.000000 32 H 15.035623 0.000000 33 H 13.451338 4.168234 0.000000 34 H 10.077281 5.535128 6.123607 0.000000 35 H 9.982403 7.894488 7.019794 4.186020 0.000000 36 H 8.632459 6.869216 4.860583 3.972655 5.117539 37 H 6.624284 9.746877 9.768093 4.956051 7.481281 38 H 4.586827 11.772944 11.263963 6.845410 8.501952 39 H 2.673777 14.053735 13.154528 9.015736 9.904824 40 H 2.673985 13.224187 11.203582 8.584124 8.006789 41 H 4.600515 10.744666 8.888693 6.237796 6.164381 42 H 11.052880 5.194036 2.567931 4.798250 6.240305 43 H 11.330549 4.807529 3.518175 4.757834 7.295980 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614190 2.249184 0.000000 39 H 8.328807 4.697418 2.460375 0.000000 40 H 6.550623 6.333391 4.958905 4.301268 0.000000 41 H 4.134875 4.787062 4.295932 4.958191 2.483075 42 H 2.486736 7.484866 8.832255 10.686500 8.928452 43 H 3.237844 6.969147 8.526920 10.582901 9.506651 41 42 43 41 H 0.000000 42 H 6.577406 0.000000 43 H 7.127055 1.780559 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): 0.3272157 0.0637436 0.0618387 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 2865.8964724084 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000100 0.000070 -0.000047 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2475. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2624 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1820. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3242 239. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000046 -0.000000180 -0.000001000 2 9 -0.000000119 0.000001514 0.000000354 3 9 -0.000000070 0.000001398 0.000000868 4 8 -0.000000071 0.000000828 -0.000000856 5 1 -0.000000288 0.000001369 -0.000001112 6 7 -0.000000291 0.000002693 -0.000000177 7 7 -0.000000289 0.000001981 -0.000000784 8 7 -0.000000052 0.000001584 -0.000000432 9 7 -0.000000047 -0.000000592 -0.000000014 10 7 0.000000488 -0.000003889 0.000001060 11 6 -0.000000288 0.000002710 -0.000000755 12 6 -0.000000372 0.000002266 -0.000000095 13 6 -0.000000161 0.000001084 -0.000000408 14 6 -0.000000052 0.000000895 -0.000000267 15 6 -0.000000293 0.000001072 0.000000126 16 6 -0.000000018 0.000001062 -0.000000017 17 6 -0.000000186 0.000001382 0.000000432 18 6 -0.000000162 0.000001238 0.000001125 19 6 -0.000000007 0.000001325 0.000001258 20 6 -0.000000165 0.000001066 0.000000826 21 6 0.000000100 0.000000133 -0.000000101 22 6 -0.000000027 -0.000000265 -0.000000356 23 6 -0.000000012 -0.000000900 -0.000000902 24 6 0.000000173 -0.000001120 -0.000000345 25 6 0.000000176 -0.000001717 -0.000000106 26 6 0.000000183 -0.000002198 -0.000000325 27 6 0.000000266 -0.000002762 -0.000000153 28 6 0.000000346 -0.000002784 0.000000570 29 6 0.000000320 -0.000002444 0.000000814 30 6 0.000000235 -0.000001775 0.000000568 31 6 0.000000434 -0.000003534 0.000000548 32 1 -0.000000374 0.000002950 -0.000000961 33 1 -0.000000172 0.000001952 0.000000376 34 1 -0.000000160 0.000001080 -0.000000404 35 1 -0.000000066 0.000001125 0.000001427 36 1 0.000000048 0.000000012 0.000000274 37 1 0.000000093 -0.000001089 -0.000001238 38 1 0.000000187 -0.000002039 -0.000000881 39 1 0.000000329 -0.000003050 -0.000000409 40 1 0.000000362 -0.000002550 0.000001290 41 1 0.000000224 -0.000001545 0.000000822 42 1 -0.000000100 0.000000887 0.000000141 43 1 -0.000000170 0.000000826 -0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003889 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 0.000000132 RMS 0.000000035 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 29 86 DE= -3.96D-11 DEPred=-4.60D-11 R= 8.60D-01 Trust test= 8.60D-01 RLast= 2.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00045 0.00193 0.00262 0.00628 0.00883 Eigenvalues --- 0.01157 0.01452 0.01567 0.01677 0.01798 Eigenvalues --- 0.01836 0.01895 0.01945 0.02072 0.02085 Eigenvalues --- 0.02111 0.02146 0.02153 0.02182 0.02188 Eigenvalues --- 0.02201 0.02208 0.02235 0.02252 0.02387 Eigenvalues --- 0.02515 0.02520 0.02572 0.02586 0.02745 Eigenvalues --- 0.03037 0.03656 0.04550 0.05311 0.05714 Eigenvalues --- 0.05900 0.05995 0.06706 0.06841 0.07465 Eigenvalues --- 0.08140 0.08362 0.09138 0.10294 0.12520 Eigenvalues --- 0.13059 0.14194 0.15227 0.15832 0.15925 Eigenvalues --- 0.15989 0.15996 0.16003 0.16009 0.16080 Eigenvalues --- 0.16349 0.17025 0.19156 0.19973 0.21038 Eigenvalues --- 0.22008 0.22237 0.22706 0.22878 0.23890 Eigenvalues --- 0.24035 0.24350 0.24546 0.24810 0.24983 Eigenvalues --- 0.25191 0.25881 0.26289 0.27732 0.28920 Eigenvalues --- 0.29838 0.30379 0.30639 0.32477 0.32779 Eigenvalues --- 0.33303 0.33510 0.34342 0.34669 0.34966 Eigenvalues --- 0.35048 0.35274 0.35318 0.35367 0.35428 Eigenvalues --- 0.35433 0.35476 0.35571 0.35728 0.35956 Eigenvalues --- 0.36144 0.36417 0.39177 0.40478 0.42507 Eigenvalues --- 0.42656 0.44569 0.45784 0.45952 0.46500 Eigenvalues --- 0.46557 0.47850 0.47951 0.49158 0.50200 Eigenvalues --- 0.51039 0.51791 0.51999 0.52626 0.54155 Eigenvalues --- 0.54837 0.56283 0.56837 0.58476 0.61181 Eigenvalues --- 0.64449 0.68306 1.29821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.19707126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.58719 0.41281 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 -0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 -0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 -0.00000 0.00000 -0.00000 0.00000 2.05692 R31 2.51659 0.00000 0.00000 0.00000 0.00000 2.51659 R32 2.79248 -0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 0.00000 0.00000 0.00000 0.00000 2.78759 R37 2.64800 0.00000 0.00000 0.00000 0.00000 2.64801 R38 2.64684 0.00000 0.00000 0.00000 0.00000 2.64685 R39 2.61856 -0.00000 -0.00000 -0.00000 -0.00000 2.61856 R40 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R42 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 -0.00000 -0.00000 0.00000 -0.00000 2.64368 R44 2.71757 -0.00000 -0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 -0.00000 -0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 0.00000 0.00000 -0.00000 -0.00000 1.87034 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-0.00000 -0.00001 0.01648 D91 0.00696 0.00000 -0.00000 -0.00000 -0.00000 0.00695 D92 -3.12605 0.00000 -0.00001 -0.00000 -0.00001 -3.12606 D93 3.13517 0.00000 0.00000 -0.00000 0.00000 3.13517 D94 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 0.00000 -0.00000 0.00000 -0.00549 D96 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D99 3.12955 -0.00000 0.00000 0.00000 0.00001 3.12955 D100 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.14058 0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D103 3.13610 -0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13958 -0.00000 -0.00000 0.00000 -0.00000 -3.13958 D112 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-9.048060D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618143 5.312572 7.284438 2 9 0 -1.113985 7.942168 3.832653 3 9 0 3.890627 9.618371 3.870349 4 8 0 3.106215 5.627718 4.901535 5 1 0 3.255409 5.388007 3.965249 6 7 0 5.272888 7.439846 0.955613 7 7 0 4.363197 6.039350 2.465075 8 7 0 4.956392 7.080635 3.087577 9 7 0 2.048763 7.544094 8.478213 10 7 0 -0.372992 9.400923 15.457627 11 6 0 4.576149 6.301065 1.187979 12 6 0 5.490163 7.904695 2.173828 13 6 0 4.935436 7.172708 4.539288 14 6 0 3.532507 6.929883 5.061229 15 6 0 2.417103 8.010122 4.922037 16 6 0 1.059385 7.519480 4.584785 17 6 0 0.115852 8.375105 4.148281 18 6 0 0.349438 9.806010 4.257594 19 6 0 1.638446 10.186039 4.202750 20 6 0 2.662377 9.349262 4.360379 21 6 0 3.065491 7.581984 6.293766 22 6 0 2.282586 6.923103 7.359873 23 6 0 0.985125 5.532043 8.862346 24 6 0 1.313429 6.768389 9.347575 25 6 0 0.950696 7.317980 10.667570 26 6 0 0.329434 6.523572 11.640447 27 6 0 -0.014605 7.054593 12.873237 28 6 0 0.265938 8.398127 13.149919 29 6 0 0.891099 9.200938 12.189816 30 6 0 1.229428 8.659385 10.958709 31 6 0 -0.087984 8.953661 14.428271 32 1 0 4.215977 5.648271 0.406168 33 1 0 6.011178 8.812923 2.439984 34 1 0 0.827467 6.468526 4.705293 35 1 0 -0.477343 10.443531 4.565453 36 1 0 3.693301 8.374064 6.689700 37 1 0 0.411233 4.748232 9.334516 38 1 0 0.117508 5.478716 11.441381 39 1 0 -0.494621 6.436528 13.623430 40 1 0 1.106585 10.240193 12.411334 41 1 0 1.713288 9.271448 10.206996 42 1 0 5.320214 8.149222 4.822491 43 1 0 5.578064 6.392517 4.956245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127779 0.000000 3 F 5.946436 5.277994 0.000000 4 O 2.826996 4.930444 4.195708 0.000000 5 H 3.701803 5.062897 4.278842 0.977932 0.000000 6 N 7.611603 7.022951 3.892596 4.852688 4.163914 7 N 5.593728 5.957392 3.873953 2.772324 1.975340 8 N 5.646556 6.176314 2.861589 2.970617 2.555121 9 N 2.567143 5.634063 5.378430 4.193248 5.145051 10 N 9.353087 11.739551 12.348714 11.737676 12.702107 11 C 6.847900 6.485765 4.320829 4.050259 3.207999 12 C 6.915922 6.809396 2.893680 4.278810 3.812746 13 C 4.690458 6.138965 2.742330 2.421625 2.517374 14 C 3.350096 4.911620 2.962164 1.379442 1.911894 15 C 3.673697 3.695938 2.421526 2.480150 2.914393 16 C 3.531399 2.338355 3.596067 2.805104 3.122422 17 C 4.633731 1.341475 3.983953 4.130109 4.337403 18 C 5.564385 2.407506 3.567238 5.047039 5.296120 19 C 5.766099 3.570407 2.346286 4.839519 5.068736 20 C 5.092683 4.064397 1.349499 3.786784 4.024842 21 C 2.868184 4.863623 3.271188 2.399817 3.204933 22 C 1.743842 5.001647 4.693299 2.898244 3.850503 23 C 1.714256 5.959260 7.075314 4.494019 5.399675 24 C 2.543381 6.138767 6.690617 4.927726 5.886100 25 C 3.989076 7.167190 7.754819 6.383605 7.345584 26 C 4.701288 8.065825 9.090342 7.343433 8.292135 27 C 6.077431 9.150333 10.142770 8.678913 9.634456 28 C 6.764095 9.429928 10.036822 9.153043 10.117110 29 C 6.301644 8.686026 8.853528 8.413899 9.368666 30 C 4.985230 7.535693 7.631939 7.028705 7.982167 31 C 8.197728 10.693125 11.302253 10.584116 11.548463 32 H 7.360166 6.738788 5.279024 4.630369 3.695604 33 H 7.417544 7.312023 2.681683 4.964229 4.653036 34 H 2.934858 2.588891 4.472315 2.436835 2.758639 35 H 6.173385 2.683118 4.499247 6.012229 6.312844 36 H 3.746028 5.608854 3.088039 3.329358 4.065823 37 H 2.444980 6.542019 8.104416 5.261915 6.109638 38 H 4.422633 8.091843 9.417733 7.191951 8.108465 39 H 6.775682 9.925214 11.156932 9.470568 10.413577 40 H 7.129390 9.154541 9.004776 9.037175 9.974843 41 H 4.921696 7.098782 6.709267 6.585206 7.511235 42 H 5.273812 6.513184 2.260242 3.356489 3.552828 43 H 4.718871 6.960417 3.799046 2.588040 2.717691 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185070 6.616547 6.142317 0.000000 10 N 15.685350 14.231587 13.667633 7.617409 0.000000 11 C 1.355087 1.320915 2.088249 7.815390 15.418364 12 C 1.321871 2.198724 1.341240 7.191560 14.597075 13 C 3.609427 2.431937 1.454778 4.897545 12.343196 14 C 4.488327 2.867597 2.438335 3.775517 11.377348 15 C 4.920696 3.702416 3.267595 3.605447 10.987157 16 C 5.561550 4.195132 4.197723 4.017245 11.127004 17 C 6.137007 5.131167 5.121677 4.814046 11.366291 18 C 6.382960 5.788879 5.479109 5.081102 11.230616 19 C 5.594162 5.257263 4.679307 5.042601 11.460128 20 C 4.696070 4.176180 3.468313 4.537810 11.505001 21 C 5.778295 4.326966 3.755863 2.409768 9.955303 22 C 7.086853 5.391569 5.042477 1.300380 8.874982 23 C 9.194621 7.252159 7.177538 2.308080 7.765980 24 C 9.303397 7.563160 7.249569 1.377761 6.863453 25 C 10.631007 8.975577 8.576609 2.459708 5.388455 26 C 11.808598 10.034599 9.740157 3.741294 4.831502 27 C 13.043610 11.336918 10.975911 4.879890 3.508956 28 C 13.216996 11.684060 11.179753 5.072738 2.596025 29 C 12.186421 10.799153 10.191813 4.226265 3.509488 30 C 10.858121 9.424803 8.850844 2.840430 4.833000 31 C 14.578859 13.092910 12.552502 6.477326 1.157949 32 H 2.151439 2.100884 3.128871 8.570232 16.176757 33 H 2.152619 3.226325 2.129031 7.332862 14.510768 34 H 5.896214 4.207631 4.476573 4.108934 11.209493 35 H 7.424166 6.873080 6.558862 5.486131 10.942457 36 H 6.020600 4.873101 4.030341 2.567515 9.719347 37 H 10.054178 8.029585 8.069871 3.351359 7.730137 38 H 11.848009 9.945565 9.786061 4.095839 5.635115 39 H 13.955086 12.176413 11.879925 5.845405 3.488081 40 H 12.507341 11.277441 10.570538 4.860667 3.489043 41 H 10.080358 8.798058 8.124254 2.466776 5.651412 42 H 3.931692 3.305276 2.069823 4.942962 12.127880 43 H 4.146696 2.794022 2.086121 5.117261 12.439638 11 12 13 14 15 11 C 0.000000 12 C 2.092593 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060378 3.622121 1.516442 0.000000 15 C 4.639562 4.124011 2.681372 1.558979 0.000000 16 C 5.038894 5.058943 3.891798 2.586688 1.482520 17 C 5.741017 5.744821 4.982673 3.820428 2.455131 18 C 6.290649 5.863799 5.295754 4.364615 2.818144 19 C 5.728173 4.914955 4.479237 3.863549 2.420392 20 C 4.797723 3.855406 3.152172 2.664904 1.472724 21 C 5.476486 4.791353 2.596612 1.470539 1.576499 22 C 6.613595 6.176337 3.880157 2.616508 2.672593 23 C 8.507806 8.406017 6.081577 4.784517 4.870059 24 C 8.800155 8.378481 6.033410 4.829404 4.727090 25 C 10.200033 9.648557 7.311299 6.184450 5.969972 26 C 11.284422 10.870028 8.488999 7.328770 7.190635 27 C 12.577284 12.062442 9.693893 8.580502 8.369458 28 C 12.886567 12.165960 9.871618 8.846079 8.513290 29 C 11.959485 11.097372 8.888249 7.934197 7.521127 30 C 10.593837 9.792730 7.560005 6.563202 6.186561 31 C 14.286208 13.505089 11.233812 10.244272 9.875941 32 H 1.080321 3.136817 4.463654 4.876398 5.404383 33 H 3.152182 1.080358 2.873082 4.069469 4.440996 34 H 5.143166 5.496511 4.171192 2.767089 2.224958 35 H 7.355619 6.912069 6.324329 5.354476 3.798217 36 H 5.945223 4.882840 2.758701 2.182528 2.210377 37 H 9.280295 9.329215 7.024294 5.723891 5.842381 38 H 11.211065 10.983548 8.586089 7.380680 7.361929 39 H 13.430246 13.002559 10.608917 9.474832 9.309596 40 H 12.390250 11.378789 9.275704 8.418271 7.923399 41 H 9.917752 8.981347 6.849077 5.938973 5.478786 42 H 4.144754 2.665350 1.087123 2.177080 2.908145 43 H 3.900260 3.168005 1.093400 2.117567 3.550985 16 17 18 19 20 16 C 0.000000 17 C 1.346434 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636093 3.732628 4.058230 3.631791 2.650237 22 C 3.090793 4.137314 4.655357 4.585750 3.876527 23 C 4.717303 5.573244 6.314636 6.618032 6.136127 24 C 4.828338 5.572108 6.005358 6.185079 5.775179 25 C 6.087092 6.656997 6.902144 7.105819 6.843729 26 C 7.162893 7.720515 8.079686 8.393243 8.150248 27 C 8.370664 8.825283 9.051636 9.365675 9.214146 28 C 8.646566 9.002919 9.003474 9.226714 9.159891 29 C 7.790515 8.120917 7.973685 8.082214 8.028669 30 C 6.477284 6.906722 6.855223 6.938369 6.787285 31 C 10.013369 10.298275 10.215699 10.443208 10.444302 32 H 5.561145 6.184663 6.860787 6.453607 5.634429 33 H 5.549182 6.153440 6.028700 4.910557 3.897440 34 H 1.082964 2.109905 3.401139 3.837987 3.432856 35 H 3.303329 2.191871 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700082 2.727554 37 H 5.537135 6.335494 7.166594 7.576993 7.139970 38 H 7.215592 7.847189 8.389640 8.767550 8.461565 39 H 9.234978 9.690676 9.989230 10.361372 10.210523 40 H 8.286095 8.528666 8.200320 8.225975 8.248159 41 H 5.925052 6.329554 6.127089 6.073965 5.923661 42 H 4.313669 5.252710 5.269978 4.253013 2.952581 43 H 4.671883 5.866790 6.283199 5.520794 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613503 2.216790 1.368131 0.000000 25 C 4.865410 3.587578 2.539604 1.475131 0.000000 26 C 6.098627 4.722048 3.021739 2.507079 1.401264 27 C 7.283857 5.974241 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207202 4.267447 2.792431 29 C 6.489407 5.518435 4.953957 3.764837 2.422048 30 C 5.127730 4.132244 3.772889 2.485694 1.400650 31 C 8.831539 7.726902 6.621069 5.705510 4.230506 32 H 6.302910 7.329203 9.053114 9.467218 10.897081 33 H 5.004390 6.455938 8.790456 8.600220 9.774278 34 H 2.961720 3.061177 4.264147 4.677270 6.023745 35 H 4.871056 5.274410 6.687661 6.291440 7.003156 36 H 1.085495 2.131792 4.486835 3.912324 4.945770 37 H 4.931673 3.482992 1.080118 2.212501 2.944768 38 H 6.293829 4.840715 2.721585 2.734503 2.162377 39 H 8.228636 6.868899 5.067116 4.654258 3.406319 40 H 6.951836 6.156567 5.897181 4.634957 3.406515 41 H 4.471701 3.734292 4.039982 2.676527 2.147024 42 H 2.751397 4.143533 6.477889 6.199791 7.344971 43 H 3.084934 4.113287 6.090413 6.132876 7.408661 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919749 13.240218 13.622324 12.748750 11.372881 33 H 11.053139 12.175983 12.160697 11.019301 9.770230 34 H 6.953232 8.232124 8.680460 7.967949 6.638272 35 H 8.128500 8.984336 8.856026 7.845227 6.853464 36 H 6.264967 7.329781 7.313127 6.227948 4.937258 37 H 2.911330 4.245372 5.282059 5.311271 4.313300 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408436 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147683 1.083428 42 H 8.604368 9.719723 9.744420 8.660292 7.392427 43 H 8.499639 9.715712 9.968824 9.065287 7.751059 31 32 33 34 35 31 C 0.000000 32 H 15.035593 0.000000 33 H 13.451343 4.168234 0.000000 34 H 10.077215 5.535097 6.123616 0.000000 35 H 9.982309 7.894392 7.019787 4.186018 0.000000 36 H 8.632469 6.869201 4.860581 3.972650 5.117557 37 H 6.624288 9.746874 9.768094 4.956044 7.481307 38 H 4.586827 11.772941 11.263988 6.845338 8.501860 39 H 2.673777 14.053722 13.154548 9.015659 9.904712 40 H 2.673985 13.224148 11.203569 8.584081 8.006748 41 H 4.600515 10.744631 8.888677 6.237771 6.164385 42 H 11.052907 5.194035 2.567931 4.798254 6.240320 43 H 11.330615 4.807534 3.518171 4.757828 7.295985 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614212 2.249169 0.000000 39 H 8.328826 4.697414 2.460374 0.000000 40 H 6.550620 6.333400 4.958905 4.301268 0.000000 41 H 4.134866 4.787071 4.295932 4.958191 2.483075 42 H 2.486739 7.484864 8.832296 10.686541 8.928459 43 H 3.237859 6.969152 8.526998 10.582984 9.506687 41 42 43 41 H 0.000000 42 H 6.577401 0.000000 43 H 7.127070 1.780559 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): 0.3272184 0.0637439 0.0618389 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 2865.8987381701 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000108 -0.000062 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2931 960. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3116 509. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000044 -0.000000159 -0.000001009 2 9 -0.000000201 0.000001502 0.000000294 3 9 -0.000000049 0.000001345 0.000000846 4 8 -0.000000215 0.000001244 -0.000000908 5 1 -0.000000116 0.000001285 -0.000001141 6 7 -0.000000260 0.000002672 -0.000000203 7 7 -0.000000260 0.000002085 -0.000001095 8 7 -0.000000057 0.000001915 -0.000000150 9 7 0.000000138 -0.000000904 -0.000000154 10 7 0.000000539 -0.000004022 0.000000934 11 6 -0.000000486 0.000002257 -0.000000677 12 6 -0.000000269 0.000002164 0.000000001 13 6 -0.000000320 0.000001123 -0.000000324 14 6 -0.000000176 0.000000597 -0.000000449 15 6 0.000000229 0.000000792 0.000000354 16 6 -0.000000308 0.000001171 0.000000030 17 6 -0.000000044 0.000001121 0.000000551 18 6 0.000000082 0.000001357 0.000001109 19 6 -0.000000270 0.000001285 0.000001161 20 6 -0.000000116 0.000001221 0.000000843 21 6 -0.000000163 0.000000318 -0.000000238 22 6 0.000000018 0.000000009 -0.000000224 23 6 0.000000053 -0.000000794 -0.000001000 24 6 0.000000056 -0.000001122 -0.000000192 25 6 0.000000164 -0.000001758 -0.000000051 26 6 0.000000287 -0.000002066 -0.000000499 27 6 0.000000351 -0.000002525 -0.000000097 28 6 0.000000357 -0.000002976 0.000000460 29 6 0.000000256 -0.000002484 0.000000921 30 6 0.000000169 -0.000001950 0.000000554 31 6 0.000000372 -0.000003308 0.000000715 32 1 -0.000000325 0.000002985 -0.000001079 33 1 -0.000000214 0.000002043 0.000000387 34 1 -0.000000107 0.000001053 -0.000000472 35 1 -0.000000079 0.000001176 0.000001480 36 1 0.000000043 0.000000041 0.000000342 37 1 0.000000040 -0.000001128 -0.000001171 38 1 0.000000180 -0.000002119 -0.000000868 39 1 0.000000324 -0.000003092 -0.000000403 40 1 0.000000355 -0.000002543 0.000001281 41 1 0.000000228 -0.000001496 0.000000781 42 1 -0.000000100 0.000000896 0.000000111 43 1 -0.000000060 0.000000791 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004022 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000064 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 29 87 DE= 3.14D-11 DEPred=-9.05D-12 R=-3.47D+00 Trust test=-3.47D+00 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00037 0.00196 0.00270 0.00620 0.00903 Eigenvalues --- 0.01147 0.01459 0.01565 0.01678 0.01799 Eigenvalues --- 0.01835 0.01893 0.01944 0.02077 0.02085 Eigenvalues --- 0.02113 0.02146 0.02153 0.02177 0.02184 Eigenvalues --- 0.02201 0.02208 0.02235 0.02255 0.02385 Eigenvalues --- 0.02518 0.02530 0.02579 0.02588 0.02737 Eigenvalues --- 0.03031 0.03651 0.04518 0.05289 0.05718 Eigenvalues --- 0.05906 0.05983 0.06707 0.06842 0.07468 Eigenvalues --- 0.08114 0.08345 0.09151 0.10458 0.12523 Eigenvalues --- 0.13077 0.14303 0.15226 0.15826 0.15931 Eigenvalues --- 0.15989 0.15998 0.16005 0.16009 0.16082 Eigenvalues --- 0.16398 0.17029 0.19153 0.19910 0.21049 Eigenvalues --- 0.22006 0.22248 0.22721 0.22868 0.23879 Eigenvalues --- 0.24035 0.24362 0.24534 0.24807 0.24984 Eigenvalues --- 0.25203 0.25900 0.26302 0.27781 0.28889 Eigenvalues --- 0.29803 0.30235 0.30658 0.32493 0.32750 Eigenvalues --- 0.33381 0.33619 0.34340 0.34698 0.34967 Eigenvalues --- 0.35056 0.35270 0.35319 0.35370 0.35431 Eigenvalues --- 0.35435 0.35477 0.35570 0.35728 0.35956 Eigenvalues --- 0.36149 0.36524 0.39381 0.40488 0.42512 Eigenvalues --- 0.42653 0.44298 0.45737 0.45901 0.46548 Eigenvalues --- 0.46571 0.47862 0.47926 0.49128 0.50139 Eigenvalues --- 0.50997 0.51813 0.51992 0.52553 0.54161 Eigenvalues --- 0.54776 0.56278 0.56828 0.58473 0.61244 Eigenvalues --- 0.64465 0.68206 1.29875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-6.33733745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.64609 0.35391 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 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0.01648 D91 0.00695 -0.00000 0.00000 -0.00000 0.00000 0.00695 D92 -3.12606 0.00000 0.00000 -0.00000 0.00000 -3.12605 D93 3.13517 0.00000 -0.00000 0.00000 0.00000 3.13518 D94 -0.00504 0.00000 -0.00000 0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 -0.00000 0.00000 -0.00000 -0.00549 D96 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 -0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12955 -0.00000 -0.00000 -0.00000 -0.00000 3.12955 D100 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D103 3.13611 -0.00000 -0.00000 0.00000 -0.00000 3.13610 D104 -0.00315 0.00000 -0.00000 0.00000 0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 0.00000 0.00277 D106 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.153214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618082 5.312603 7.284415 2 9 0 -1.113994 7.942168 3.832601 3 9 0 3.890613 9.618377 3.870328 4 8 0 3.106201 5.627731 4.901536 5 1 0 3.255421 5.388008 3.965258 6 7 0 5.272932 7.439814 0.955632 7 7 0 4.363245 6.039323 2.465100 8 7 0 4.956405 7.080631 3.087597 9 7 0 2.048741 7.544107 8.478210 10 7 0 -0.372915 9.400882 15.457672 11 6 0 4.576214 6.301022 1.188004 12 6 0 5.490175 7.904688 2.173844 13 6 0 4.935423 7.172725 4.539305 14 6 0 3.532488 6.929897 5.061229 15 6 0 2.417084 8.010132 4.922019 16 6 0 1.059369 7.519486 4.584755 17 6 0 0.115839 8.375107 4.148240 18 6 0 0.349421 9.806014 4.257550 19 6 0 1.638429 10.186044 4.202714 20 6 0 2.662361 9.349270 4.360355 21 6 0 3.065457 7.582004 6.293757 22 6 0 2.282548 6.923124 7.359862 23 6 0 0.985076 5.532067 8.862329 24 6 0 1.313403 6.768402 9.347569 25 6 0 0.950690 7.317983 10.667574 26 6 0 0.329444 6.523567 11.640454 27 6 0 -0.014575 7.054578 12.873254 28 6 0 0.265974 8.398109 13.149944 29 6 0 0.891120 9.200928 12.189838 30 6 0 1.229428 8.659385 10.958720 31 6 0 -0.087925 8.953631 14.428307 32 1 0 4.216072 5.648207 0.406197 33 1 0 6.011163 8.812933 2.439994 34 1 0 0.827454 6.468532 4.705262 35 1 0 -0.477363 10.443535 4.565401 36 1 0 3.693262 8.374086 6.689695 37 1 0 0.411176 4.748260 9.334495 38 1 0 0.117516 5.478712 11.441383 39 1 0 -0.494579 6.436506 13.623450 40 1 0 1.106611 10.240180 12.411361 41 1 0 1.713277 9.271454 10.207005 42 1 0 5.320190 8.149244 4.822502 43 1 0 5.578051 6.392543 4.956283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127756 0.000000 3 F 5.946434 5.277991 0.000000 4 O 2.826998 4.930445 4.195706 0.000000 5 H 3.701806 5.062917 4.278844 0.977932 0.000000 6 N 7.611600 7.022972 3.892608 4.852683 4.163905 7 N 5.593732 5.957434 3.873974 2.772325 1.975337 8 N 5.646557 6.176328 2.861596 2.970615 2.555114 9 N 2.567143 5.634095 5.378444 4.193246 5.145054 10 N 9.353087 11.739648 12.348746 11.737671 12.702109 11 C 6.847900 6.485809 4.320851 4.050256 3.207994 12 C 6.915920 6.809400 2.893681 4.278805 3.812737 13 C 4.690462 6.138968 2.742330 2.421626 2.517370 14 C 3.350097 4.911620 2.962165 1.379442 1.911895 15 C 3.673688 3.695939 2.421526 2.480149 2.914402 16 C 3.531382 2.338355 3.596065 2.805104 3.122438 17 C 4.633709 1.341475 3.983952 4.130109 4.337421 18 C 5.564365 2.407507 3.567238 5.047039 5.296136 19 C 5.766084 3.570406 2.346286 4.839517 5.068748 20 C 5.092674 4.064397 1.349499 3.786783 4.024851 21 C 2.868184 4.863622 3.271193 2.399817 3.204936 22 C 1.743842 5.001652 4.693304 2.898243 3.850507 23 C 1.714256 5.959266 7.075319 4.494018 5.399678 24 C 2.543380 6.138799 6.690630 4.927724 5.886102 25 C 3.989075 7.167244 7.754837 6.383601 7.345586 26 C 4.701287 8.065886 9.090359 7.343427 8.292134 27 C 6.077431 9.150407 10.142792 8.678907 9.634455 28 C 6.764094 9.430009 10.036848 9.153038 10.117112 29 C 6.301644 8.686102 8.853556 8.413897 9.368671 30 C 4.985230 7.535755 7.631964 7.028704 7.982172 31 C 8.197728 10.693216 11.302281 10.584112 11.548465 32 H 7.360168 6.738851 5.279051 4.630368 3.695601 33 H 7.417539 7.312008 2.681666 4.964223 4.653026 34 H 2.934842 2.588891 4.472312 2.436834 2.758653 35 H 6.173361 2.683120 4.499247 6.012228 6.312860 36 H 3.746030 5.608855 3.088047 3.329357 4.065824 37 H 2.444981 6.542020 8.104421 5.261915 6.109641 38 H 4.422632 8.091897 9.417747 7.191943 8.108460 39 H 6.775681 9.925292 11.156952 9.470560 10.413574 40 H 7.129390 9.154620 9.004807 9.037174 9.974850 41 H 4.921696 7.098837 6.709293 6.585207 7.511243 42 H 5.273817 6.513180 2.260238 3.356490 3.552825 43 H 4.718880 6.960422 3.799046 2.588045 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185076 6.616554 6.142315 0.000000 10 N 15.685361 14.231592 13.667625 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815400 15.418380 12 C 1.321871 2.198724 1.341240 7.191559 14.597072 13 C 3.609427 2.431936 1.454778 4.897533 12.343171 14 C 4.488328 2.867605 2.438336 3.775516 11.377345 15 C 4.920707 3.702442 3.267603 3.605461 10.987187 16 C 5.561564 4.195165 4.197733 4.017269 11.127058 17 C 6.137030 5.131209 5.121691 4.814074 11.366369 18 C 6.382988 5.788922 5.479125 5.081130 11.230700 19 C 5.594188 5.257301 4.679321 5.042624 11.460195 20 C 4.696088 4.176212 3.468325 4.537827 11.505043 21 C 5.778299 4.326977 3.755865 2.409768 9.955303 22 C 7.086856 5.391576 5.042477 1.300380 8.874982 23 C 9.194621 7.252162 7.177537 2.308080 7.765979 24 C 9.303401 7.563165 7.249566 1.377761 6.863453 25 C 10.631013 8.975582 8.576604 2.459708 5.388455 26 C 11.808599 10.034598 9.740147 3.741293 4.831501 27 C 13.043613 11.336918 10.975901 4.879890 3.508955 28 C 13.217004 11.684065 11.179746 5.072739 2.596025 29 C 12.186434 10.799163 10.191810 4.226266 3.509488 30 C 10.858133 9.424814 8.850842 2.840432 4.833000 31 C 14.578868 13.092915 12.552494 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570248 16.176783 33 H 2.152620 3.226325 2.129031 7.332855 14.510758 34 H 5.896218 4.207655 4.476577 4.108959 11.209545 35 H 7.424195 6.873124 6.558877 5.486160 10.942559 36 H 6.020606 4.873109 4.030343 2.567509 9.719339 37 H 10.054177 8.029587 8.069870 3.351359 7.730136 38 H 11.848005 9.945559 9.786048 4.095837 5.635114 39 H 13.955086 12.176410 11.879912 5.845404 3.488080 40 H 12.507359 11.277454 10.570537 4.860669 3.489044 41 H 10.080374 8.798073 8.124257 2.466779 5.651412 42 H 3.931693 3.305277 2.069823 4.942951 12.127856 43 H 4.146695 2.794013 2.086120 5.117236 12.439586 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060383 3.622119 1.516442 0.000000 15 C 4.639587 4.124012 2.681372 1.558978 0.000000 16 C 5.038925 5.058943 3.891799 2.586688 1.482521 17 C 5.741060 5.744826 4.982675 3.820428 2.455131 18 C 6.290697 5.863806 5.295755 4.364615 2.818145 19 C 5.728216 4.914961 4.479237 3.863548 2.420391 20 C 4.797756 3.855409 3.152172 2.664904 1.472725 21 C 5.476496 4.791353 2.596610 1.470540 1.576498 22 C 6.613603 6.176336 3.880153 2.616508 2.672595 23 C 8.507809 8.406014 6.081573 4.784516 4.870061 24 C 8.800163 8.378478 6.033399 4.829403 4.727102 25 C 10.200042 9.648554 7.311284 6.184448 5.969990 26 C 11.284427 10.870021 8.488979 7.328766 7.190653 27 C 12.577291 12.062435 9.693871 8.580498 8.369480 28 C 12.886580 12.165957 9.871597 8.846077 8.513316 29 C 11.959503 11.097373 8.888231 7.934197 7.521154 30 C 10.593854 9.792731 7.559990 6.563202 6.186584 31 C 14.286222 13.505086 11.233789 10.244269 9.875969 32 H 1.080321 3.136817 4.463654 4.876406 5.404415 33 H 3.152183 1.080358 2.873084 4.069463 4.440985 34 H 5.143186 5.496507 4.171192 2.767089 2.224958 35 H 7.355669 6.912076 6.324329 5.354475 3.798216 36 H 5.945233 4.882841 2.758696 2.182528 2.210378 37 H 9.280297 9.329212 7.024292 5.723891 5.842381 38 H 11.211064 10.983538 8.586069 7.380674 7.361943 39 H 13.430249 13.002550 10.608893 9.474826 9.309617 40 H 12.390272 11.378793 9.275686 8.418272 7.923427 41 H 9.917774 8.981352 6.849066 5.938976 5.478809 42 H 4.144756 2.665351 1.087123 2.177079 2.908140 43 H 3.900253 3.168008 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453962 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058227 3.631789 2.650238 22 C 3.090798 4.137318 4.655360 4.585752 3.876530 23 C 4.717308 5.573247 6.314639 6.618035 6.136130 24 C 4.828359 5.572134 6.005384 6.185099 5.775194 25 C 6.087125 6.657041 6.902190 7.105855 6.843753 26 C 7.162928 7.720563 8.079736 8.393281 8.150273 27 C 8.370705 8.825343 9.051698 9.365723 9.214177 28 C 8.646612 9.002985 9.003545 9.226769 9.159926 29 C 7.790561 8.120981 7.973754 8.082269 8.028705 30 C 6.477324 6.906775 6.855279 6.938414 6.787317 31 C 10.013419 10.298348 10.215778 10.443270 10.444341 32 H 5.561188 6.184722 6.860851 6.453662 5.634470 33 H 5.549168 6.153426 6.028686 4.910542 3.897425 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388274 4.375731 3.700082 2.727557 37 H 5.537136 6.335494 7.166593 7.576993 7.139972 38 H 7.215622 7.847232 8.389683 8.767581 8.461585 39 H 9.235020 9.690737 9.989294 10.361420 10.210553 40 H 8.286143 8.528733 8.200394 8.226035 8.248199 41 H 5.925089 6.329603 6.127141 6.074009 5.923692 42 H 4.313665 5.252705 5.269972 4.253006 2.952575 43 H 4.671886 5.866793 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368130 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098625 4.722047 3.021739 2.507079 1.401264 27 C 7.283856 5.974240 4.405095 3.778343 2.422012 28 C 7.450532 6.306124 5.207201 4.267447 2.792431 29 C 6.489409 5.518436 4.953956 3.764837 2.422048 30 C 5.127732 4.132245 3.772888 2.485694 1.400650 31 C 8.831539 7.726902 6.621068 5.705510 4.230506 32 H 6.302924 7.329215 9.053121 9.467231 10.897097 33 H 5.004384 6.455932 8.790450 8.600212 9.774269 34 H 2.961722 3.061185 4.264155 4.677294 6.023779 35 H 4.871052 5.274411 6.687663 6.291468 7.003208 36 H 1.085495 2.131790 4.486834 3.912320 4.945764 37 H 4.931673 3.482993 1.080119 2.212501 2.944767 38 H 6.293826 4.840713 2.721586 2.734503 2.162377 39 H 8.228634 6.868898 5.067116 4.654257 3.406319 40 H 6.951839 6.156569 5.897180 4.634957 3.406515 41 H 4.471704 3.734293 4.039981 2.676527 2.147025 42 H 2.751394 4.143529 6.477887 6.199782 7.344956 43 H 3.084929 4.113278 6.090405 6.132853 7.408627 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919760 13.240233 13.622347 12.748778 11.372906 33 H 11.053126 12.175970 12.160687 11.019294 9.770224 34 H 6.953268 8.232166 8.680506 7.967993 6.638310 35 H 8.128558 8.984410 8.856110 7.845307 6.853529 36 H 6.264959 7.329772 7.313119 6.227941 4.937252 37 H 2.911330 4.245372 5.282058 5.311269 4.313299 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147683 1.083428 42 H 8.604350 9.719702 9.744399 8.660273 7.392412 43 H 8.499600 9.715667 9.968778 9.065245 7.751023 31 32 33 34 35 31 C 0.000000 32 H 15.035618 0.000000 33 H 13.451332 4.168234 0.000000 34 H 10.077264 5.535127 6.123602 0.000000 35 H 9.982403 7.894459 7.019772 4.186019 0.000000 36 H 8.632460 6.869213 4.860577 3.972652 5.117554 37 H 6.624287 9.746879 9.768089 4.956049 7.481304 38 H 4.586827 11.772945 11.263974 6.845370 8.501910 39 H 2.673777 14.053733 13.154534 9.015701 9.904788 40 H 2.673985 13.224180 11.203564 8.584126 8.006835 41 H 4.600515 10.744661 8.888674 6.237807 6.164443 42 H 11.052883 5.194037 2.567932 4.798251 6.240312 43 H 11.330565 4.807526 3.518179 4.757832 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614204 2.249173 0.000000 39 H 8.328817 4.697414 2.460374 0.000000 40 H 6.550614 6.333398 4.958905 4.301268 0.000000 41 H 4.134862 4.787069 4.295932 4.958191 2.483075 42 H 2.486736 7.484864 8.832278 10.686519 8.928440 43 H 3.237848 6.969147 8.526961 10.582937 9.506644 41 42 43 41 H 0.000000 42 H 6.577389 0.000000 43 H 7.127040 1.780559 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): 0.3272162 0.0637437 0.0618388 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 2865.8968920634 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000060 0.000032 -0.000022 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 500. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2510 1766. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3291 2691. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 0.000000031 -0.000000096 -0.000000973 2 9 -0.000000097 0.000001521 0.000000373 3 9 -0.000000192 0.000001393 0.000000887 4 8 -0.000000117 0.000000764 -0.000000993 5 1 -0.000000239 0.000001393 -0.000001039 6 7 -0.000000352 0.000002752 -0.000000183 7 7 -0.000000272 0.000002096 -0.000000619 8 7 -0.000000178 0.000001677 -0.000000544 9 7 0.000000096 -0.000000645 -0.000000166 10 7 0.000000437 -0.000003889 0.000000866 11 6 -0.000000290 0.000002752 -0.000000805 12 6 -0.000000240 0.000001967 0.000000033 13 6 0.000000002 0.000000996 -0.000000476 14 6 -0.000000140 0.000000804 -0.000000363 15 6 -0.000000179 0.000001186 0.000000030 16 6 -0.000000053 0.000001088 0.000000005 17 6 -0.000000205 0.000001395 0.000000439 18 6 -0.000000196 0.000001096 0.000001148 19 6 0.000000205 0.000001339 0.000001270 20 6 -0.000000204 0.000001068 0.000000750 21 6 -0.000000043 0.000000250 0.000000151 22 6 0.000000021 -0.000000282 -0.000000301 23 6 0.000000102 -0.000000993 -0.000000871 24 6 0.000000051 -0.000001179 -0.000000400 25 6 0.000000218 -0.000001656 -0.000000029 26 6 0.000000166 -0.000002202 -0.000000314 27 6 0.000000248 -0.000002895 -0.000000199 28 6 0.000000328 -0.000002926 0.000000374 29 6 0.000000392 -0.000002345 0.000000674 30 6 0.000000301 -0.000001822 0.000000513 31 6 0.000000384 -0.000003372 0.000001117 32 1 -0.000000448 0.000002988 -0.000001018 33 1 -0.000000183 0.000001956 0.000000349 34 1 -0.000000150 0.000001031 -0.000000432 35 1 -0.000000069 0.000001163 0.000001460 36 1 0.000000006 0.000000077 0.000000260 37 1 0.000000070 -0.000001069 -0.000001243 38 1 0.000000181 -0.000002047 -0.000000889 39 1 0.000000299 -0.000003037 -0.000000397 40 1 0.000000337 -0.000002497 0.000001310 41 1 0.000000208 -0.000001539 0.000000824 42 1 -0.000000079 0.000000905 0.000000114 43 1 -0.000000157 0.000000833 -0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003889 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000081 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 29 88 DE= -1.36D-12 DEPred=-2.15D-11 R= 6.34D-02 Trust test= 6.34D-02 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00049 0.00197 0.00263 0.00725 0.00880 Eigenvalues --- 0.01167 0.01447 0.01574 0.01665 0.01799 Eigenvalues --- 0.01834 0.01892 0.01950 0.02074 0.02086 Eigenvalues --- 0.02111 0.02146 0.02153 0.02183 0.02197 Eigenvalues --- 0.02204 0.02208 0.02243 0.02253 0.02405 Eigenvalues --- 0.02513 0.02518 0.02584 0.02593 0.02797 Eigenvalues --- 0.03043 0.03668 0.04579 0.05357 0.05716 Eigenvalues --- 0.05896 0.05969 0.06708 0.06854 0.07472 Eigenvalues --- 0.08177 0.08417 0.09140 0.10280 0.12516 Eigenvalues --- 0.13155 0.14238 0.15061 0.15830 0.15940 Eigenvalues --- 0.15989 0.15998 0.16004 0.16009 0.16080 Eigenvalues --- 0.16306 0.17027 0.19166 0.20067 0.21045 Eigenvalues --- 0.22001 0.22225 0.22740 0.22891 0.23873 Eigenvalues --- 0.24043 0.24344 0.24551 0.24834 0.24984 Eigenvalues --- 0.25202 0.25908 0.26316 0.27727 0.28897 Eigenvalues --- 0.29877 0.30490 0.30628 0.32420 0.32733 Eigenvalues --- 0.33368 0.33750 0.34355 0.34698 0.34967 Eigenvalues --- 0.35052 0.35273 0.35321 0.35368 0.35433 Eigenvalues --- 0.35438 0.35483 0.35574 0.35724 0.35958 Eigenvalues --- 0.36142 0.36526 0.39043 0.40512 0.42509 Eigenvalues --- 0.42650 0.44346 0.45754 0.45927 0.46523 Eigenvalues --- 0.46561 0.47815 0.47906 0.49087 0.50236 Eigenvalues --- 0.51141 0.51800 0.52035 0.52703 0.54221 Eigenvalues --- 0.54815 0.56283 0.56852 0.58489 0.61307 Eigenvalues --- 0.64477 0.68568 1.29912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.28768055D-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: 0.26267 0.73733 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 0.00000 3.23947 R3 2.53502 -0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 -0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 0.00000 2.94604 R22 2.77892 0.00000 -0.00000 0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 0.00000 -0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 0.00000 2.54439 R27 2.04651 0.00000 0.00000 -0.00000 0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 -0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 0.00000 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D109 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00061 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 0.000021 0.000004 NO Predicted change in Energy=-2.774704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618117 5.312587 7.284428 2 9 0 -1.113991 7.942164 3.832630 3 9 0 3.890618 9.618375 3.870337 4 8 0 3.106209 5.627725 4.901536 5 1 0 3.255417 5.388008 3.965254 6 7 0 5.272910 7.439829 0.955621 7 7 0 4.363220 6.039338 2.465087 8 7 0 4.956398 7.080635 3.087586 9 7 0 2.048753 7.544101 8.478212 10 7 0 -0.372958 9.400903 15.457649 11 6 0 4.576181 6.301043 1.187991 12 6 0 5.490168 7.904692 2.173834 13 6 0 4.935429 7.172719 4.539295 14 6 0 3.532498 6.929891 5.061229 15 6 0 2.417093 8.010127 4.922028 16 6 0 1.059377 7.519482 4.584772 17 6 0 0.115844 8.375103 4.148262 18 6 0 0.349427 9.806010 4.257573 19 6 0 1.638435 10.186041 4.202731 20 6 0 2.662367 9.349266 4.360366 21 6 0 3.065475 7.581995 6.293761 22 6 0 2.282569 6.923114 7.359868 23 6 0 0.985105 5.532054 8.862339 24 6 0 1.313418 6.768395 9.347572 25 6 0 0.950694 7.317981 10.667572 26 6 0 0.329431 6.523572 11.640448 27 6 0 -0.014598 7.054588 12.873242 28 6 0 0.265955 8.398118 13.149931 29 6 0 0.891116 9.200931 12.189830 30 6 0 1.229436 8.659383 10.958718 31 6 0 -0.087957 8.953647 14.428288 32 1 0 4.216024 5.648238 0.406182 33 1 0 6.011170 8.812929 2.439986 34 1 0 0.827461 6.468528 4.705280 35 1 0 -0.477356 10.443530 4.565428 36 1 0 3.693282 8.374076 6.689697 37 1 0 0.411211 4.748244 9.334507 38 1 0 0.117498 5.478719 11.441377 39 1 0 -0.494615 6.436521 13.623433 40 1 0 1.106611 10.240183 12.411353 41 1 0 1.713297 9.271447 10.207006 42 1 0 5.320201 8.149235 4.822495 43 1 0 5.578059 6.392532 4.956263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127768 0.000000 3 F 5.946435 5.277993 0.000000 4 O 2.826996 4.930444 4.195706 0.000000 5 H 3.701805 5.062907 4.278842 0.977932 0.000000 6 N 7.611601 7.022964 3.892603 4.852685 4.163909 7 N 5.593729 5.957412 3.873962 2.772324 1.975337 8 N 5.646556 6.176321 2.861593 2.970616 2.555117 9 N 2.567143 5.634078 5.378437 4.193247 5.145052 10 N 9.353087 11.739596 12.348731 11.737674 12.702109 11 C 6.847899 6.485788 4.320840 4.050257 3.207996 12 C 6.915921 6.809400 2.893681 4.278808 3.812741 13 C 4.690459 6.138966 2.742329 2.421625 2.517371 14 C 3.350096 4.911620 2.962164 1.379442 1.911894 15 C 3.673693 3.695939 2.421526 2.480149 2.914398 16 C 3.531391 2.338355 3.596066 2.805103 3.122431 17 C 4.633721 1.341475 3.983953 4.130108 4.337413 18 C 5.564376 2.407507 3.567238 5.047039 5.296128 19 C 5.766093 3.570406 2.346286 4.839518 5.068742 20 C 5.092679 4.064397 1.349499 3.786783 4.024846 21 C 2.868184 4.863622 3.271191 2.399817 3.204935 22 C 1.743842 5.001649 4.693302 2.898243 3.850505 23 C 1.714256 5.959262 7.075316 4.494018 5.399676 24 C 2.543381 6.138782 6.690624 4.927725 5.886101 25 C 3.989076 7.167215 7.754829 6.383603 7.345585 26 C 4.701287 8.065847 9.090351 7.343430 8.292135 27 C 6.077431 9.150362 10.142781 8.678910 9.634456 28 C 6.764094 9.429965 10.036836 9.153040 10.117111 29 C 6.301644 8.686066 8.853544 8.413898 9.368669 30 C 4.985231 7.535728 7.631953 7.028704 7.982170 31 C 8.197728 10.693167 11.302268 10.584114 11.548464 32 H 7.360166 6.738820 5.279038 4.630369 3.695602 33 H 7.417542 7.312018 2.681676 4.964226 4.653031 34 H 2.934850 2.588891 4.472314 2.436834 2.758647 35 H 6.173375 2.683119 4.499247 6.012228 6.312852 36 H 3.746029 5.608855 3.088043 3.329357 4.065823 37 H 2.444981 6.542020 8.104419 5.261914 6.109639 38 H 4.422632 8.091857 9.417740 7.191948 8.108463 39 H 6.775681 9.925241 11.156942 9.470564 10.413575 40 H 7.129390 9.154586 9.004793 9.037174 9.974846 41 H 4.921697 7.098819 6.709282 6.585206 7.511239 42 H 5.273814 6.513182 2.260240 3.356489 3.552826 43 H 4.718874 6.960419 3.799046 2.588043 2.717689 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616550 6.142316 0.000000 10 N 15.685357 14.231590 13.667630 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815395 15.418373 12 C 1.321871 2.198724 1.341240 7.191560 14.597076 13 C 3.609427 2.431936 1.454778 4.897539 12.343185 14 C 4.488328 2.867601 2.438336 3.775517 11.377347 15 C 4.920703 3.702429 3.267599 3.605454 10.987171 16 C 5.561559 4.195148 4.197729 4.017256 11.127029 17 C 6.137021 5.131187 5.121684 4.814059 11.366328 18 C 6.382976 5.788900 5.479117 5.081116 11.230657 19 C 5.594176 5.257281 4.679314 5.042613 11.460162 20 C 4.696080 4.176196 3.468319 4.537819 11.505022 21 C 5.778298 4.326971 3.755864 2.409768 9.955304 22 C 7.086855 5.391572 5.042477 1.300380 8.874982 23 C 9.194621 7.252160 7.177537 2.308080 7.765979 24 C 9.303400 7.563162 7.249567 1.377761 6.863453 25 C 10.631011 8.975579 8.576607 2.459708 5.388455 26 C 11.808600 10.034599 9.740153 3.741294 4.831502 27 C 13.043613 11.336918 10.975907 4.879891 3.508956 28 C 13.217001 11.684062 11.179750 5.072739 2.596025 29 C 12.186429 10.799157 10.191811 4.226265 3.509488 30 C 10.858128 9.424808 8.850843 2.840431 4.833000 31 C 14.578865 13.092912 12.552499 6.477327 1.157949 32 H 2.151439 2.100885 3.128872 8.570240 16.176770 33 H 2.152620 3.226325 2.129031 7.332860 14.510766 34 H 5.896218 4.207643 4.476576 4.108944 11.209516 35 H 7.424182 6.873101 6.558869 5.486146 10.942507 36 H 6.020604 4.873104 4.030342 2.567512 9.719344 37 H 10.054177 8.029585 8.069870 3.351359 7.730137 38 H 11.848008 9.945563 9.786057 4.095839 5.635114 39 H 13.955087 12.176412 11.879920 5.845405 3.488080 40 H 12.507351 11.277447 10.570536 4.860667 3.489044 41 H 10.080367 8.798064 8.124254 2.466776 5.651412 42 H 3.931693 3.305276 2.069823 4.942957 12.127870 43 H 4.146695 2.794017 2.086121 5.117248 12.439614 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060381 3.622121 1.516442 0.000000 15 C 4.639576 4.124013 2.681372 1.558979 0.000000 16 C 5.038911 5.058945 3.891799 2.586688 1.482521 17 C 5.741039 5.744825 4.982674 3.820428 2.455131 18 C 6.290673 5.863804 5.295754 4.364615 2.818145 19 C 5.728194 4.914959 4.479237 3.863548 2.420392 20 C 4.797740 3.855409 3.152172 2.664904 1.472724 21 C 5.476491 4.791354 2.596611 1.470540 1.576498 22 C 6.613599 6.176337 3.880155 2.616508 2.672594 23 C 8.507807 8.406016 6.081574 4.784516 4.870060 24 C 8.800159 8.378480 6.033405 4.829404 4.727096 25 C 10.200038 9.648556 7.311292 6.184449 5.969980 26 C 11.284425 10.870026 8.488991 7.328769 7.190642 27 C 12.577288 12.062440 9.693884 8.580501 8.369467 28 C 12.886573 12.165960 9.871608 8.846078 8.513302 29 C 11.959494 11.097373 8.888239 7.934197 7.521141 30 C 10.593846 9.792731 7.559996 6.563202 6.186573 31 C 14.286215 13.505089 11.233802 10.244271 9.875955 32 H 1.080321 3.136817 4.463654 4.876403 5.404400 33 H 3.152183 1.080358 2.873083 4.069467 4.440992 34 H 5.143177 5.496510 4.171191 2.767088 2.224958 35 H 7.355645 6.912074 6.324329 5.354475 3.798217 36 H 5.945228 4.882841 2.758698 2.182528 2.210378 37 H 9.280295 9.329213 7.024293 5.723891 5.842381 38 H 11.211065 10.983546 8.586083 7.380678 7.361934 39 H 13.430247 13.002557 10.608908 9.474830 9.309604 40 H 12.390262 11.378791 9.275693 8.418271 7.923414 41 H 9.917764 8.981349 6.849069 5.938973 5.478800 42 H 4.144755 2.665351 1.087123 2.177080 2.908143 43 H 3.900256 3.168006 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442959 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090795 4.137316 4.655359 4.585752 3.876529 23 C 4.717305 5.573245 6.314638 6.618035 6.136129 24 C 4.828347 5.572120 6.005371 6.185090 5.775187 25 C 6.087107 6.657018 6.902167 7.105838 6.843741 26 C 7.162905 7.720533 8.079706 8.393259 8.150259 27 C 8.370680 8.825307 9.051663 9.365697 9.214160 28 C 8.646587 9.002950 9.003509 9.226742 9.159909 29 C 7.790539 8.120951 7.973723 8.082245 8.028689 30 C 6.477305 6.906751 6.855255 6.938396 6.787303 31 C 10.013392 10.298309 10.215737 10.443240 10.444322 32 H 5.561168 6.184693 6.860820 6.453634 5.634450 33 H 5.549177 6.153435 6.028695 4.910552 3.897434 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375732 3.700083 2.727556 37 H 5.537135 6.335494 7.166595 7.576994 7.139972 38 H 7.215600 7.847201 8.389653 8.767561 8.461573 39 H 9.234993 9.690698 9.989255 10.361392 10.210536 40 H 8.286122 8.528705 8.200364 8.226011 8.248182 41 H 5.925075 6.329587 6.127125 6.073995 5.923681 42 H 4.313667 5.252708 5.269975 4.253009 2.952578 43 H 4.671884 5.866791 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098627 4.722048 3.021739 2.507079 1.401264 27 C 7.283857 5.974241 4.405095 3.778343 2.422012 28 C 7.450532 6.306124 5.207202 4.267447 2.792431 29 C 6.489408 5.518435 4.953957 3.764837 2.422048 30 C 5.127731 4.132244 3.772889 2.485694 1.400650 31 C 8.831539 7.726902 6.621069 5.705510 4.230506 32 H 6.302918 7.329209 9.053117 9.467224 10.897089 33 H 5.004388 6.455936 8.790454 8.600217 9.774275 34 H 2.961720 3.061180 4.264150 4.677280 6.023760 35 H 4.871054 5.274411 6.687663 6.291454 7.003182 36 H 1.085495 2.131791 4.486835 3.912322 4.945768 37 H 4.931673 3.482993 1.080119 2.212501 2.944767 38 H 6.293829 4.840715 2.721585 2.734503 2.162377 39 H 8.228636 6.868899 5.067115 4.654257 3.406319 40 H 6.951837 6.156568 5.897181 4.634957 3.406515 41 H 4.471702 3.734292 4.039982 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199787 7.344964 43 H 3.084931 4.113282 6.090408 6.132865 7.408644 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919754 13.240225 13.622336 12.748765 11.372894 33 H 11.053135 12.175979 12.160694 11.019299 9.770228 34 H 6.953244 8.232140 8.680480 7.967971 6.638292 35 H 8.128523 8.984367 8.856067 7.845272 6.853502 36 H 6.264965 7.329779 7.313124 6.227944 4.937254 37 H 2.911329 4.245372 5.282058 5.311271 4.313300 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147683 1.083428 42 H 8.604362 9.719715 9.744411 8.660282 7.392418 43 H 8.499623 9.715693 9.968803 9.065265 7.751039 31 32 33 34 35 31 C 0.000000 32 H 15.035606 0.000000 33 H 13.451340 4.168234 0.000000 34 H 10.077236 5.535113 6.123611 0.000000 35 H 9.982355 7.894426 7.019781 4.186018 0.000000 36 H 8.632466 6.869208 4.860580 3.972651 5.117556 37 H 6.624288 9.746875 9.768092 4.956045 7.481307 38 H 4.586827 11.772942 11.263985 6.845346 8.501875 39 H 2.673777 14.053727 13.154545 9.015673 9.904741 40 H 2.673985 13.224165 11.203567 8.584105 8.006800 41 H 4.600515 10.744647 8.888675 6.237792 6.164426 42 H 11.052896 5.194036 2.567932 4.798253 6.240316 43 H 11.330592 4.807530 3.518175 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614211 2.249168 0.000000 39 H 8.328824 4.697413 2.460374 0.000000 40 H 6.550616 6.333400 4.958905 4.301268 0.000000 41 H 4.134862 4.787071 4.295933 4.958191 2.483075 42 H 2.486737 7.484864 8.832292 10.686534 8.928447 43 H 3.237853 6.969148 8.526985 10.582965 9.506662 41 42 43 41 H 0.000000 42 H 6.577391 0.000000 43 H 7.127050 1.780559 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): 0.3272173 0.0637438 0.0618389 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 2865.8978320852 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000038 -0.000021 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1794 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2310 1578. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000054 -0.000000192 -0.000001061 2 9 -0.000000221 0.000001492 0.000000309 3 9 -0.000000114 0.000001408 0.000000851 4 8 -0.000000124 0.000000936 -0.000000960 5 1 -0.000000190 0.000001311 -0.000001106 6 7 -0.000000309 0.000002690 -0.000000223 7 7 -0.000000267 0.000001918 -0.000000882 8 7 -0.000000236 0.000001727 -0.000000326 9 7 0.000000051 -0.000000742 0.000000065 10 7 0.000000502 -0.000003908 0.000001008 11 6 -0.000000265 0.000002632 -0.000000668 12 6 -0.000000243 0.000002188 -0.000000137 13 6 -0.000000188 0.000001025 -0.000000262 14 6 -0.000000139 0.000000871 -0.000000342 15 6 -0.000000168 0.000000892 0.000000186 16 6 -0.000000061 0.000001094 0.000000059 17 6 -0.000000039 0.000001291 0.000000483 18 6 -0.000000123 0.000001315 0.000001122 19 6 -0.000000082 0.000001341 0.000001232 20 6 -0.000000065 0.000001084 0.000000786 21 6 0.000000041 0.000000251 -0.000000114 22 6 0.000000012 -0.000000207 -0.000000339 23 6 0.000000055 -0.000000866 -0.000000878 24 6 0.000000123 -0.000001060 -0.000000313 25 6 0.000000179 -0.000001745 -0.000000081 26 6 0.000000234 -0.000002149 -0.000000463 27 6 0.000000298 -0.000002775 -0.000000138 28 6 0.000000360 -0.000002802 0.000000482 29 6 0.000000322 -0.000002419 0.000000784 30 6 0.000000224 -0.000001886 0.000000549 31 6 0.000000395 -0.000003468 0.000000745 32 1 -0.000000358 0.000002981 -0.000000982 33 1 -0.000000216 0.000001997 0.000000374 34 1 -0.000000138 0.000001092 -0.000000454 35 1 -0.000000069 0.000001147 0.000001452 36 1 -0.000000013 0.000000062 0.000000289 37 1 0.000000062 -0.000001088 -0.000001234 38 1 0.000000186 -0.000002047 -0.000000866 39 1 0.000000322 -0.000003069 -0.000000378 40 1 0.000000341 -0.000002537 0.000001292 41 1 0.000000195 -0.000001521 0.000000805 42 1 -0.000000095 0.000000894 0.000000086 43 1 -0.000000126 0.000000840 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003908 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000036 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 29 89 DE= -1.18D-11 DEPred=-2.77D-11 R= 4.26D-01 Trust test= 4.26D-01 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 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 0 1 0 Eigenvalues --- 0.00038 0.00193 0.00280 0.00620 0.00922 Eigenvalues --- 0.01131 0.01489 0.01570 0.01679 0.01795 Eigenvalues --- 0.01833 0.01892 0.01951 0.02080 0.02087 Eigenvalues --- 0.02113 0.02146 0.02153 0.02182 0.02186 Eigenvalues --- 0.02200 0.02208 0.02238 0.02256 0.02394 Eigenvalues --- 0.02518 0.02529 0.02579 0.02584 0.02804 Eigenvalues --- 0.03021 0.03667 0.04565 0.05304 0.05705 Eigenvalues --- 0.05905 0.05975 0.06714 0.06859 0.07477 Eigenvalues --- 0.08131 0.08377 0.09145 0.10591 0.12623 Eigenvalues --- 0.13000 0.14364 0.15210 0.15833 0.15941 Eigenvalues --- 0.15989 0.15997 0.16004 0.16009 0.16078 Eigenvalues --- 0.16417 0.17041 0.19192 0.19930 0.21055 Eigenvalues --- 0.22010 0.22203 0.22740 0.22900 0.23889 Eigenvalues --- 0.24035 0.24348 0.24541 0.24804 0.24983 Eigenvalues --- 0.25177 0.25906 0.26306 0.27753 0.28894 Eigenvalues --- 0.29859 0.30330 0.30622 0.32515 0.32696 Eigenvalues --- 0.33371 0.33656 0.34345 0.34664 0.34969 Eigenvalues --- 0.35055 0.35273 0.35322 0.35377 0.35434 Eigenvalues --- 0.35439 0.35483 0.35566 0.35727 0.35958 Eigenvalues --- 0.36147 0.36520 0.39100 0.40496 0.42509 Eigenvalues --- 0.42654 0.44458 0.45744 0.45896 0.46480 Eigenvalues --- 0.46543 0.47845 0.47950 0.49118 0.50292 Eigenvalues --- 0.51022 0.51756 0.52028 0.52626 0.54173 Eigenvalues --- 0.54719 0.56257 0.56865 0.58486 0.61311 Eigenvalues --- 0.64475 0.68400 1.29900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.62024458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80858 0.19142 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 0.00000 3.29538 R2 3.23947 0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 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-0.00000 0.00000 -0.00000 -0.00000 0.01648 D91 0.00695 -0.00000 0.00000 -0.00000 -0.00000 0.00695 D92 -3.12606 0.00000 0.00000 -0.00000 -0.00000 -3.12606 D93 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 -0.00000 0.00000 0.00000 -0.00549 D96 3.13748 -0.00000 -0.00000 0.00000 0.00000 3.13748 D97 -0.00358 0.00000 -0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12955 -0.00000 -0.00000 0.00000 -0.00000 3.12955 D100 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D103 3.13611 -0.00000 -0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 -0.00000 0.00000 0.00000 -0.00315 D105 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 -0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.590015D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618100 5.312595 7.284422 2 9 0 -1.113993 7.942161 3.832610 3 9 0 3.890613 9.618378 3.870334 4 8 0 3.106206 5.627729 4.901537 5 1 0 3.255423 5.388008 3.965258 6 7 0 5.272918 7.439823 0.955627 7 7 0 4.363240 6.039327 2.465097 8 7 0 4.956402 7.080634 3.087593 9 7 0 2.048746 7.544105 8.478211 10 7 0 -0.372930 9.400891 15.457664 11 6 0 4.576202 6.301029 1.188000 12 6 0 5.490166 7.904694 2.173839 13 6 0 4.935426 7.172724 4.539301 14 6 0 3.532493 6.929896 5.061229 15 6 0 2.417087 8.010130 4.922023 16 6 0 1.059373 7.519483 4.584762 17 6 0 0.115840 8.375102 4.148247 18 6 0 0.349421 9.806009 4.257556 19 6 0 1.638428 10.186042 4.202719 20 6 0 2.662361 9.349269 4.360359 21 6 0 3.065464 7.582002 6.293759 22 6 0 2.282557 6.923120 7.359865 23 6 0 0.985091 5.532061 8.862334 24 6 0 1.313409 6.768400 9.347571 25 6 0 0.950692 7.317982 10.667573 26 6 0 0.329427 6.523572 11.640447 27 6 0 -0.014595 7.054585 12.873245 28 6 0 0.265967 8.398113 13.149939 29 6 0 0.891130 9.200926 12.189839 30 6 0 1.229442 8.659381 10.958724 31 6 0 -0.087937 8.953638 14.428300 32 1 0 4.216056 5.648216 0.406193 33 1 0 6.011156 8.812938 2.439989 34 1 0 0.827458 6.468529 4.705270 35 1 0 -0.477364 10.443529 4.565406 36 1 0 3.693269 8.374084 6.689695 37 1 0 0.411196 4.748251 9.334502 38 1 0 0.117488 5.478721 11.441373 39 1 0 -0.494613 6.436518 13.623436 40 1 0 1.106631 10.240176 12.411366 41 1 0 1.713304 9.271446 10.207013 42 1 0 5.320194 8.149243 4.822499 43 1 0 5.578055 6.392542 4.956275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127763 0.000000 3 F 5.946434 5.277992 0.000000 4 O 2.826997 4.930444 4.195706 0.000000 5 H 3.701806 5.062913 4.278844 0.977932 0.000000 6 N 7.611599 7.022963 3.892607 4.852683 4.163905 7 N 5.593731 5.957428 3.873973 2.772325 1.975337 8 N 5.646556 6.176324 2.861596 2.970615 2.555115 9 N 2.567143 5.634090 5.378439 4.193246 5.145053 10 N 9.353087 11.739631 12.348737 11.737672 12.702109 11 C 6.847899 6.485799 4.320850 4.050256 3.207994 12 C 6.915919 6.809394 2.893679 4.278805 3.812738 13 C 4.690460 6.138967 2.742330 2.421625 2.517370 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673691 3.695939 2.421526 2.480149 2.914401 16 C 3.531387 2.338355 3.596066 2.805104 3.122437 17 C 4.633716 1.341475 3.983952 4.130108 4.337419 18 C 5.564372 2.407507 3.567238 5.047039 5.296133 19 C 5.766089 3.570406 2.346286 4.839518 5.068746 20 C 5.092677 4.064397 1.349499 3.786783 4.024850 21 C 2.868184 4.863623 3.271190 2.399817 3.204936 22 C 1.743842 5.001652 4.693302 2.898243 3.850506 23 C 1.714256 5.959267 7.075317 4.494018 5.399677 24 C 2.543381 6.138794 6.690626 4.927724 5.886102 25 C 3.989075 7.167234 7.754832 6.383602 7.345585 26 C 4.701287 8.065865 9.090353 7.343429 8.292134 27 C 6.077431 9.150385 10.142785 8.678908 9.634456 28 C 6.764094 9.429995 10.036841 9.153039 10.117112 29 C 6.301644 8.686097 8.853549 8.413896 9.368670 30 C 4.985231 7.535754 7.631958 7.028704 7.982171 31 C 8.197728 10.693200 11.302274 10.584112 11.548465 32 H 7.360167 6.738838 5.279050 4.630368 3.695601 33 H 7.417538 7.312003 2.681664 4.964223 4.653027 34 H 2.934846 2.588891 4.472314 2.436834 2.758652 35 H 6.173370 2.683119 4.499247 6.012229 6.312858 36 H 3.746030 5.608855 3.088043 3.329357 4.065824 37 H 2.444981 6.542024 8.104419 5.261914 6.109640 38 H 4.422632 8.091869 9.417742 7.191946 8.108463 39 H 6.775681 9.925264 11.156945 9.470562 10.413575 40 H 7.129390 9.154621 9.004800 9.037173 9.974848 41 H 4.921697 7.098846 6.709287 6.585205 7.511241 42 H 5.273816 6.513181 2.260238 3.356490 3.552825 43 H 4.718876 6.960420 3.799046 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616553 6.142315 0.000000 10 N 15.685358 14.231592 13.667627 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418377 12 C 1.321871 2.198724 1.341240 7.191558 14.597072 13 C 3.609427 2.431936 1.454778 4.897535 12.343176 14 C 4.488326 2.867605 2.438336 3.775516 11.377346 15 C 4.920703 3.702440 3.267602 3.605458 10.987181 16 C 5.561558 4.195161 4.197731 4.017264 11.127047 17 C 6.137020 5.131202 5.121687 4.814069 11.366356 18 C 6.382977 5.788916 5.479120 5.081126 11.230687 19 C 5.594179 5.257296 4.679318 5.042620 11.460184 20 C 4.696083 4.176209 3.468323 4.537823 11.505035 21 C 5.778297 4.326976 3.755865 2.409768 9.955303 22 C 7.086854 5.391575 5.042476 1.300380 8.874982 23 C 9.194620 7.252162 7.177536 2.308080 7.765980 24 C 9.303399 7.563164 7.249566 1.377761 6.863453 25 C 10.631010 8.975581 8.576605 2.459708 5.388455 26 C 11.808598 10.034600 9.740151 3.741294 4.831502 27 C 13.043612 11.336919 10.975905 4.879891 3.508956 28 C 13.217001 11.684065 11.179747 5.072739 2.596025 29 C 12.186430 10.799161 10.191809 4.226265 3.509488 30 C 10.858129 9.424812 8.850841 2.840430 4.833000 31 C 14.578866 13.092915 12.552496 6.477327 1.157949 32 H 2.151439 2.100885 3.128872 8.570245 16.176778 33 H 2.152620 3.226325 2.129031 7.332855 14.510758 34 H 5.896215 4.207653 4.476577 4.108952 11.209534 35 H 7.424184 6.873117 6.558873 5.486158 10.942544 36 H 6.020604 4.873108 4.030343 2.567510 9.719340 37 H 10.054175 8.029586 8.069869 3.351359 7.730137 38 H 11.848006 9.945563 9.786054 4.095839 5.635115 39 H 13.955085 12.176412 11.879917 5.845405 3.488081 40 H 12.507353 11.277451 10.570534 4.860667 3.489044 41 H 10.080369 8.798069 8.124253 2.466776 5.651412 42 H 3.931693 3.305276 2.069824 4.942954 12.127861 43 H 4.146696 2.794013 2.086120 5.117241 12.439596 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639583 4.124009 2.681372 1.558979 0.000000 16 C 5.038919 5.058940 3.891799 2.586688 1.482521 17 C 5.741051 5.744819 4.982674 3.820428 2.455131 18 C 6.290686 5.863799 5.295754 4.364615 2.818145 19 C 5.728208 4.914955 4.479237 3.863548 2.420392 20 C 4.797751 3.855405 3.152172 2.664904 1.472724 21 C 5.476494 4.791352 2.596611 1.470540 1.576498 22 C 6.613601 6.176335 3.880154 2.616507 2.672595 23 C 8.507807 8.406013 6.081573 4.784516 4.870061 24 C 8.800161 8.378478 6.033402 4.829403 4.727100 25 C 10.200040 9.648553 7.311287 6.184448 5.969986 26 C 11.284426 10.870023 8.488987 7.328768 7.190647 27 C 12.577289 12.062436 9.693878 8.580499 8.369473 28 C 12.886577 12.165957 9.871601 8.846077 8.513310 29 C 11.959499 11.097370 8.888232 7.934196 7.521150 30 C 10.593851 9.792729 7.559990 6.563201 6.186581 31 C 14.286219 13.505086 11.233794 10.244270 9.875964 32 H 1.080321 3.136817 4.463654 4.876405 5.404410 33 H 3.152183 1.080358 2.873084 4.069462 4.440983 34 H 5.143183 5.496505 4.171192 2.767089 2.224958 35 H 7.355658 6.912069 6.324329 5.354476 3.798217 36 H 5.945231 4.882840 2.758697 2.182528 2.210378 37 H 9.280295 9.329210 7.024292 5.723891 5.842382 38 H 11.211065 10.983542 8.586080 7.380677 7.361937 39 H 13.430248 13.002553 10.608903 9.474829 9.309610 40 H 12.390268 11.378788 9.275685 8.418270 7.923425 41 H 9.917770 8.981347 6.849063 5.938973 5.478809 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900254 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058229 3.631791 2.650238 22 C 3.090797 4.137318 4.655361 4.585753 3.876530 23 C 4.717307 5.573249 6.314641 6.618036 6.136130 24 C 4.828354 5.572130 6.005381 6.185096 5.775191 25 C 6.087118 6.657033 6.902183 7.105849 6.843748 26 C 7.162915 7.720547 8.079720 8.393269 8.150265 27 C 8.370692 8.825325 9.051682 9.365710 9.214168 28 C 8.646603 9.002973 9.003534 9.226760 9.159919 29 C 7.790556 8.120977 7.973750 8.082265 8.028700 30 C 6.477321 6.906774 6.855279 6.938413 6.787313 31 C 10.013409 10.298336 10.215765 10.443260 10.444333 32 H 5.561181 6.184711 6.860839 6.453653 5.634464 33 H 5.549165 6.153421 6.028680 4.910537 3.897422 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375732 3.700083 2.727556 37 H 5.537137 6.335497 7.166597 7.576996 7.139972 38 H 7.215606 7.847210 8.389663 8.767567 8.461576 39 H 9.235004 9.690715 9.989273 10.361404 10.210543 40 H 8.286141 8.528734 8.200395 8.226034 8.248195 41 H 5.925092 6.329610 6.127151 6.074014 5.923692 42 H 4.313666 5.252706 5.269973 4.253008 2.952577 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098627 4.722048 3.021738 2.507079 1.401264 27 C 7.283857 5.974241 4.405095 3.778343 2.422012 28 C 7.450532 6.306124 5.207202 4.267447 2.792431 29 C 6.489408 5.518435 4.953957 3.764837 2.422048 30 C 5.127731 4.132244 3.772889 2.485694 1.400650 31 C 8.831539 7.726902 6.621069 5.705511 4.230507 32 H 6.302922 7.329212 9.053119 9.467228 10.897094 33 H 5.004383 6.455931 8.790449 8.600212 9.774269 34 H 2.961721 3.061183 4.264153 4.677288 6.023771 35 H 4.871055 5.274414 6.687667 6.291466 7.003201 36 H 1.085495 2.131791 4.486834 3.912321 4.945765 37 H 4.931673 3.482993 1.080119 2.212501 2.944767 38 H 6.293829 4.840715 2.721584 2.734503 2.162377 39 H 8.228635 6.868899 5.067115 4.654257 3.406319 40 H 6.951837 6.156568 5.897181 4.634957 3.406515 41 H 4.471702 3.734292 4.039982 2.676527 2.147024 42 H 2.751395 4.143530 6.477888 6.199784 7.344960 43 H 3.084930 4.113279 6.090406 6.132858 7.408634 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919757 13.240230 13.622342 12.748773 11.372902 33 H 11.053129 12.175973 12.160687 11.019292 9.770221 34 H 6.953254 8.232152 8.680495 7.967987 6.638306 35 H 8.128541 8.984391 8.856098 7.845305 6.853531 36 H 6.264964 7.329776 7.313120 6.227940 4.937251 37 H 2.911329 4.245372 5.282059 5.311271 4.313301 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408436 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147683 1.083428 42 H 8.604358 9.719710 9.744404 8.660274 7.392412 43 H 8.499613 9.715681 9.968788 9.065250 7.751025 31 32 33 34 35 31 C 0.000000 32 H 15.035613 0.000000 33 H 13.451332 4.168234 0.000000 34 H 10.077253 5.535122 6.123601 0.000000 35 H 9.982390 7.894446 7.019766 4.186019 0.000000 36 H 8.632462 6.869211 4.860576 3.972651 5.117557 37 H 6.624288 9.746877 9.768088 4.956048 7.481310 38 H 4.586827 11.772943 11.263980 6.845352 8.501887 39 H 2.673777 14.053730 13.154539 9.015685 9.904763 40 H 2.673985 13.224175 11.203559 8.584123 8.006839 41 H 4.600515 10.744656 8.888668 6.237808 6.164457 42 H 11.052889 5.194037 2.567932 4.798252 6.240314 43 H 11.330576 4.807526 3.518180 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614210 2.249168 0.000000 39 H 8.328822 4.697413 2.460374 0.000000 40 H 6.550612 6.333400 4.958905 4.301268 0.000000 41 H 4.134857 4.787072 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832289 10.686528 8.928439 43 H 3.237850 6.969146 8.526978 10.582954 9.506645 41 42 43 41 H 0.000000 42 H 6.577384 0.000000 43 H 7.127036 1.780559 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): 0.3272166 0.0637437 0.0618388 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 2865.8972338819 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000015 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1232 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2402 1989. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000017 -0.000000158 -0.000001008 2 9 -0.000000122 0.000001508 0.000000355 3 9 -0.000000131 0.000001367 0.000000838 4 8 -0.000000124 0.000000867 -0.000001005 5 1 -0.000000221 0.000001368 -0.000001040 6 7 -0.000000296 0.000002705 -0.000000247 7 7 -0.000000318 0.000002084 -0.000000797 8 7 -0.000000207 0.000001703 -0.000000390 9 7 0.000000076 -0.000000680 -0.000000065 10 7 0.000000440 -0.000003889 0.000000980 11 6 -0.000000353 0.000002633 -0.000000753 12 6 -0.000000188 0.000002062 0.000000014 13 6 -0.000000087 0.000001046 -0.000000360 14 6 -0.000000135 0.000000822 -0.000000381 15 6 -0.000000064 0.000000957 0.000000130 16 6 -0.000000118 0.000001108 0.000000010 17 6 -0.000000180 0.000001352 0.000000464 18 6 -0.000000083 0.000001232 0.000001132 19 6 -0.000000063 0.000001293 0.000001229 20 6 -0.000000107 0.000001169 0.000000815 21 6 -0.000000025 0.000000268 0.000000004 22 6 0.000000012 -0.000000237 -0.000000306 23 6 0.000000082 -0.000000921 -0.000000910 24 6 0.000000101 -0.000001149 -0.000000359 25 6 0.000000207 -0.000001707 -0.000000060 26 6 0.000000202 -0.000002186 -0.000000327 27 6 0.000000314 -0.000002585 -0.000000091 28 6 0.000000304 -0.000002833 0.000000528 29 6 0.000000235 -0.000002491 0.000000922 30 6 0.000000243 -0.000001805 0.000000574 31 6 0.000000504 -0.000003559 0.000000557 32 1 -0.000000405 0.000002984 -0.000001014 33 1 -0.000000187 0.000001981 0.000000372 34 1 -0.000000144 0.000001033 -0.000000446 35 1 -0.000000055 0.000001138 0.000001469 36 1 0.000000010 0.000000073 0.000000286 37 1 0.000000059 -0.000001083 -0.000001232 38 1 0.000000193 -0.000002073 -0.000000886 39 1 0.000000331 -0.000003056 -0.000000429 40 1 0.000000331 -0.000002551 0.000001263 41 1 0.000000211 -0.000001523 0.000000788 42 1 -0.000000092 0.000000898 0.000000100 43 1 -0.000000134 0.000000833 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003889 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000045 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 29 90 DE= 9.55D-12 DEPred=-6.59D-12 R=-1.45D+00 Trust test=-1.45D+00 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 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 0 1 0 Eigenvalues --- 0.00039 0.00195 0.00261 0.00652 0.00888 Eigenvalues --- 0.01190 0.01457 0.01570 0.01659 0.01795 Eigenvalues --- 0.01833 0.01893 0.01951 0.02074 0.02087 Eigenvalues --- 0.02111 0.02146 0.02153 0.02182 0.02187 Eigenvalues --- 0.02200 0.02208 0.02239 0.02252 0.02407 Eigenvalues --- 0.02517 0.02522 0.02583 0.02588 0.02801 Eigenvalues --- 0.03012 0.03660 0.04570 0.05304 0.05707 Eigenvalues --- 0.05888 0.05977 0.06705 0.06853 0.07486 Eigenvalues --- 0.08133 0.08408 0.09139 0.10290 0.12522 Eigenvalues --- 0.13124 0.14191 0.15182 0.15826 0.15934 Eigenvalues --- 0.15989 0.15998 0.16005 0.16010 0.16082 Eigenvalues --- 0.16344 0.17032 0.19167 0.19944 0.21080 Eigenvalues --- 0.22008 0.22278 0.22726 0.22883 0.23886 Eigenvalues --- 0.24040 0.24358 0.24549 0.24812 0.24984 Eigenvalues --- 0.25212 0.25906 0.26346 0.27827 0.28889 Eigenvalues --- 0.29836 0.30369 0.30746 0.32563 0.32733 Eigenvalues --- 0.33371 0.33609 0.34347 0.34701 0.34969 Eigenvalues --- 0.35054 0.35273 0.35322 0.35370 0.35434 Eigenvalues --- 0.35435 0.35483 0.35571 0.35728 0.35959 Eigenvalues --- 0.36149 0.36501 0.39357 0.40486 0.42510 Eigenvalues --- 0.42643 0.44382 0.45745 0.45892 0.46486 Eigenvalues --- 0.46543 0.47781 0.47919 0.49185 0.50176 Eigenvalues --- 0.51050 0.51809 0.52020 0.52612 0.54122 Eigenvalues --- 0.54794 0.56228 0.56884 0.58470 0.61288 Eigenvalues --- 0.64470 0.68321 1.29882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-4.50019245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.90666725D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 -0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 -0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 0.00000 0.00000 0.00000 2.51659 R32 2.79248 -0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58539 0.00000 0.00000 -0.00000 -0.00000 2.58539 R35 2.04113 -0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78759 0.00000 0.00000 -0.00000 -0.00000 2.78759 R37 2.64800 0.00000 0.00000 -0.00000 -0.00000 2.64800 R38 2.64685 0.00000 0.00000 -0.00000 -0.00000 2.64685 R39 2.61856 -0.00000 0.00000 0.00000 0.00000 2.61856 R40 2.04951 0.00000 0.00000 0.00000 0.00000 2.04952 R41 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 -0.00000 0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 -0.00000 0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A1 1.55344 0.00000 0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 -0.00000 0.00000 -0.00000 -0.00000 1.87033 A3 1.79467 -0.00000 0.00000 -0.00000 -0.00000 1.79467 A4 1.79475 0.00000 0.00000 0.00000 0.00000 1.79475 A5 1.91189 0.00000 0.00000 -0.00000 -0.00000 1.91189 A6 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A7 2.27402 -0.00000 0.00000 -0.00000 -0.00000 2.27402 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99894 -0.00000 0.00000 -0.00000 -0.00000 1.99894 A10 2.15931 0.00000 0.00000 0.00000 0.00000 2.15931 A11 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21673 -0.00000 0.00000 -0.00000 -0.00000 2.21673 A14 2.14194 -0.00000 0.00000 -0.00000 -0.00000 2.14194 A15 1.92480 -0.00000 0.00000 -0.00000 -0.00000 1.92480 A16 1.88779 -0.00000 0.00000 -0.00000 -0.00000 1.88779 A17 1.90383 0.00000 0.00000 0.00000 0.00000 1.90383 A18 1.96234 0.00000 0.00000 0.00000 0.00000 1.96234 A19 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A20 1.91090 -0.00000 0.00000 0.00000 0.00000 1.91090 A21 1.97927 -0.00000 0.00000 -0.00000 -0.00000 1.97927 A22 2.00717 -0.00000 0.00000 0.00000 0.00000 2.00717 A23 2.00148 -0.00000 0.00000 0.00000 0.00000 2.00148 A24 2.11791 0.00000 0.00000 -0.00000 -0.00000 2.11791 A25 2.10747 0.00000 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-0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12955 0.00000 0.00000 -0.00000 -0.00000 3.12955 D100 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13610 D104 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13958 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.181138D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618132 5.312575 7.284435 2 9 0 -1.113986 7.942187 3.832654 3 9 0 3.890634 9.618367 3.870346 4 8 0 3.106204 5.627718 4.901530 5 1 0 3.255395 5.388010 3.965243 6 7 0 5.272910 7.439835 0.955616 7 7 0 4.363180 6.039358 2.465071 8 7 0 4.956391 7.080630 3.087578 9 7 0 2.048761 7.544094 8.478213 10 7 0 -0.372994 9.400919 15.457628 11 6 0 4.576146 6.301069 1.187977 12 6 0 5.490186 7.904679 2.173833 13 6 0 4.935432 7.172700 4.539289 14 6 0 3.532502 6.929880 5.061228 15 6 0 2.417103 8.010124 4.922036 16 6 0 1.059383 7.519489 4.584785 17 6 0 0.115853 8.375117 4.148282 18 6 0 0.349446 9.806022 4.257595 19 6 0 1.638456 10.186045 4.202748 20 6 0 2.662384 9.349263 4.360377 21 6 0 3.065488 7.581983 6.293765 22 6 0 2.282580 6.923103 7.359871 23 6 0 0.985117 5.532045 8.862344 24 6 0 1.313426 6.768389 9.347574 25 6 0 0.950696 7.317979 10.667571 26 6 0 0.329472 6.523559 11.640463 27 6 0 -0.014567 7.054580 12.873253 28 6 0 0.265937 8.398125 13.149920 29 6 0 0.891060 9.200948 12.189803 30 6 0 1.229390 8.659395 10.958696 31 6 0 -0.087985 8.953658 14.428272 32 1 0 4.215966 5.648283 0.406162 33 1 0 6.011217 8.812897 2.439993 34 1 0 0.827460 6.468536 4.705292 35 1 0 -0.477332 10.443546 4.565455 36 1 0 3.693302 8.374058 6.689701 37 1 0 0.411220 4.748238 9.334513 38 1 0 0.117580 5.478694 11.441409 39 1 0 -0.494553 6.436505 13.623458 40 1 0 1.106517 10.240211 12.411309 41 1 0 1.713221 9.271467 10.206970 42 1 0 5.320214 8.149212 4.822495 43 1 0 5.578057 6.392505 4.956246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127779 0.000000 3 F 5.946437 5.277994 0.000000 4 O 2.826997 4.930443 4.195706 0.000000 5 H 3.701804 5.062893 4.278838 0.977932 0.000000 6 N 7.611609 7.022973 3.892600 4.852692 4.163918 7 N 5.593726 5.957381 3.873938 2.772322 1.975338 8 N 5.646557 6.176318 2.861585 2.970617 2.555122 9 N 2.567143 5.634062 5.378433 4.193250 5.145052 10 N 9.353086 11.739548 12.348721 11.737677 12.702108 11 C 6.847903 6.485768 4.320821 4.050260 3.208001 12 C 6.915928 6.809419 2.893691 4.278815 3.812751 13 C 4.690456 6.138966 2.742330 2.421625 2.517375 14 C 3.350096 4.911619 2.962164 1.379442 1.911893 15 C 3.673698 3.695938 2.421526 2.480150 2.914390 16 C 3.531399 2.338355 3.596067 2.805103 3.122419 17 C 4.633731 1.341475 3.983953 4.130107 4.337399 18 C 5.564386 2.407507 3.567238 5.047038 5.296115 19 C 5.766101 3.570407 2.346286 4.839518 5.068732 20 C 5.092684 4.064397 1.349499 3.786783 4.024838 21 C 2.868184 4.863622 3.271190 2.399818 3.204933 22 C 1.743842 5.001645 4.693301 2.898245 3.850504 23 C 1.714256 5.959261 7.075316 4.494020 5.399677 24 C 2.543381 6.138768 6.690621 4.927727 5.886100 25 C 3.989075 7.167191 7.754824 6.383606 7.345584 26 C 4.701287 8.065851 9.090348 7.343431 8.292134 27 C 6.077431 9.150354 10.142777 8.678912 9.634456 28 C 6.764094 9.429926 10.036828 9.153044 10.117111 29 C 6.301643 8.686001 8.853533 8.413902 9.368668 30 C 4.985230 7.535666 7.631943 7.028709 7.982169 31 C 8.197727 10.693122 11.302259 10.584117 11.548464 32 H 7.360169 6.738786 5.279012 4.630370 3.695605 33 H 7.417551 7.312055 2.681709 4.964235 4.653041 34 H 2.934857 2.588891 4.472315 2.436834 2.758636 35 H 6.173385 2.683118 4.499247 6.012228 6.312840 36 H 3.746028 5.608854 3.088043 3.329358 4.065823 37 H 2.444981 6.542019 8.104419 5.261916 6.109640 38 H 4.422633 8.091891 9.417740 7.191947 8.108462 39 H 6.775682 9.925251 11.156939 9.470565 10.413575 40 H 7.129389 9.154499 9.004779 9.037180 9.974846 41 H 4.921695 7.098732 6.709268 6.585211 7.511238 42 H 5.273810 6.513184 2.260244 3.356489 3.552829 43 H 4.718869 6.960417 3.799047 2.588039 2.717693 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185076 6.616543 6.142317 0.000000 10 N 15.685357 14.231584 13.667634 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815390 15.418366 12 C 1.321871 2.198724 1.341240 7.191567 14.597083 13 C 3.609427 2.431937 1.454778 4.897543 12.343196 14 C 4.488332 2.867592 2.438335 3.775517 11.377349 15 C 4.920706 3.702406 3.267595 3.605448 10.987159 16 C 5.561567 4.195122 4.197726 4.017245 11.127003 17 C 6.137027 5.131155 5.121679 4.814045 11.366290 18 C 6.382977 5.788865 5.479110 5.081102 11.230617 19 C 5.594175 5.257248 4.679306 5.042604 11.460134 20 C 4.696080 4.176166 3.468312 4.537812 11.505006 21 C 5.778300 4.326961 3.755862 2.409768 9.955304 22 C 7.086859 5.391565 5.042477 1.300380 8.874982 23 C 9.194628 7.252157 7.177538 2.308080 7.765978 24 C 9.303404 7.563157 7.249568 1.377761 6.863453 25 C 10.631014 8.975573 8.576609 2.459708 5.388455 26 C 11.808602 10.034593 9.740151 3.741292 4.831502 27 C 13.043615 11.336913 10.975907 4.879889 3.508956 28 C 13.217002 11.684057 11.179753 5.072739 2.596025 29 C 12.186430 10.799151 10.191818 4.226267 3.509488 30 C 10.858130 9.424802 8.850849 2.840433 4.833000 31 C 14.578866 13.092906 12.552502 6.477327 1.157949 32 H 2.151439 2.100885 3.128872 8.570232 16.176757 33 H 2.152620 3.226325 2.129031 7.332872 14.510780 34 H 5.896229 4.207623 4.476575 4.108933 11.209491 35 H 7.424183 6.873066 6.558862 5.486131 10.942458 36 H 6.020603 4.873096 4.030340 2.567514 9.719349 37 H 10.054186 8.029584 8.069872 3.351358 7.730134 38 H 11.848011 9.945557 9.786050 4.095835 5.635115 39 H 13.955089 12.176407 11.879917 5.845403 3.488081 40 H 12.507351 11.277441 10.570546 4.860670 3.489043 41 H 10.080368 8.798058 8.124264 2.466781 5.651412 42 H 3.931692 3.305275 2.069823 4.942959 12.127879 43 H 4.146692 2.794028 2.086121 5.117259 12.439638 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060378 3.622128 1.516442 0.000000 15 C 4.639561 4.124024 2.681372 1.558979 0.000000 16 C 5.038896 5.058960 3.891798 2.586688 1.482521 17 C 5.741018 5.744842 4.982673 3.820427 2.455131 18 C 6.290647 5.863819 5.295753 4.364614 2.818144 19 C 5.728168 4.914973 4.479237 3.863548 2.420392 20 C 4.797718 3.855420 3.152172 2.664904 1.472724 21 C 5.476486 4.791360 2.596611 1.470540 1.576499 22 C 6.613596 6.176344 3.880156 2.616508 2.672593 23 C 8.507808 8.406023 6.081575 4.784517 4.870061 24 C 8.800157 8.378487 6.033408 4.829404 4.727092 25 C 10.200034 9.648563 7.311297 6.184450 5.969974 26 C 11.284423 10.870029 8.488988 7.328767 7.190642 27 C 12.577285 12.062444 9.693884 8.580500 8.369464 28 C 12.886568 12.165967 9.871617 8.846080 8.513292 29 C 11.959487 11.097383 8.888256 7.934201 7.521124 30 C 10.593839 9.792741 7.560013 6.563206 6.186556 31 C 14.286209 13.505096 11.233812 10.244273 9.875943 32 H 1.080321 3.136817 4.463655 4.876397 5.404379 33 H 3.152182 1.080358 2.873082 4.069478 4.441017 34 H 5.143170 5.496527 4.171191 2.767088 2.224958 35 H 7.355618 6.912089 6.324328 5.354475 3.798216 36 H 5.945222 4.882845 2.758699 2.182529 2.210378 37 H 9.280299 9.329221 7.024293 5.723891 5.842382 38 H 11.211065 10.983545 8.586071 7.380674 7.361941 39 H 13.430246 13.002559 10.608904 9.474828 9.309606 40 H 12.390252 11.378804 9.275716 8.418277 7.923392 41 H 9.917754 8.981362 6.849093 5.938980 5.478774 42 H 4.144754 2.665351 1.087123 2.177080 2.908144 43 H 3.900261 3.167998 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366590 1.344980 0.000000 20 C 2.442959 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732627 4.058229 3.631792 2.650238 22 C 3.090792 4.137313 4.655356 4.585751 3.876528 23 C 4.717304 5.573245 6.314639 6.618036 6.136130 24 C 4.828339 5.572109 6.005361 6.185083 5.775183 25 C 6.087093 6.656999 6.902148 7.105825 6.843733 26 C 7.162907 7.720536 8.079709 8.393261 8.150259 27 C 8.370676 8.825302 9.051657 9.365693 9.214157 28 C 8.646566 9.002919 9.003477 9.226719 9.159896 29 C 7.790503 8.120899 7.973668 8.082206 8.028667 30 C 6.477270 6.906701 6.855203 6.938358 6.787282 31 C 10.013368 10.298275 10.215701 10.443214 10.444307 32 H 5.561143 6.184659 6.860780 6.453597 5.634420 33 H 5.549207 6.153471 6.028733 4.910589 3.897467 34 H 1.082964 2.109905 3.401138 3.837987 3.432856 35 H 3.303328 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700084 2.727557 37 H 5.537135 6.335495 7.166596 7.576996 7.139973 38 H 7.215617 7.847227 8.389679 8.767578 8.461580 39 H 9.234997 9.690705 9.989262 10.361396 10.210537 40 H 8.286075 8.528635 8.200288 8.225956 8.248152 41 H 5.925024 6.329513 6.127046 6.073938 5.923649 42 H 4.313669 5.252710 5.269978 4.253013 2.952582 43 H 4.671883 5.866790 6.283198 5.520794 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368130 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098624 4.722047 3.021740 2.507079 1.401264 27 C 7.283855 5.974240 4.405096 3.778343 2.422012 28 C 7.450533 6.306124 5.207201 4.267447 2.792431 29 C 6.489410 5.518436 4.953955 3.764837 2.422048 30 C 5.127733 4.132245 3.772887 2.485694 1.400650 31 C 8.831540 7.726902 6.621068 5.705510 4.230506 32 H 6.302909 7.329203 9.053116 9.467219 10.897081 33 H 5.004400 6.455947 8.790464 8.600228 9.774287 34 H 2.961718 3.061175 4.264147 4.677270 6.023745 35 H 4.871054 5.274409 6.687664 6.291443 7.003160 36 H 1.085495 2.131792 4.486834 3.912323 4.945770 37 H 4.931673 3.482993 1.080119 2.212501 2.944766 38 H 6.293824 4.840712 2.721588 2.734502 2.162377 39 H 8.228633 6.868898 5.067117 4.654257 3.406319 40 H 6.951841 6.156569 5.897178 4.634957 3.406515 41 H 4.471707 3.734294 4.039979 2.676527 2.147025 42 H 2.751395 4.143530 6.477886 6.199788 7.344968 43 H 3.084934 4.113286 6.090410 6.132873 7.408657 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919751 13.240220 13.622325 12.748749 11.372880 33 H 11.053141 12.175986 12.160707 11.019318 9.770247 34 H 6.953245 8.232134 8.680459 7.967937 6.638257 35 H 8.128528 8.984361 8.856028 7.845204 6.853438 36 H 6.264961 7.329776 7.313128 6.227955 4.937266 37 H 2.911332 4.245373 5.282056 5.311267 4.313296 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147684 1.083428 42 H 8.604356 9.719712 9.744418 8.660299 7.392434 43 H 8.499622 9.715698 9.968823 9.065298 7.751071 31 32 33 34 35 31 C 0.000000 32 H 15.035594 0.000000 33 H 13.451353 4.168234 0.000000 34 H 10.077212 5.535098 6.123638 0.000000 35 H 9.982310 7.894385 7.019819 4.186018 0.000000 36 H 8.632471 6.869199 4.860589 3.972649 5.117556 37 H 6.624285 9.746878 9.768103 4.956044 7.481309 38 H 4.586827 11.772944 11.263984 6.845362 8.501907 39 H 2.673777 14.053725 13.154549 9.015676 9.904750 40 H 2.673985 13.224146 11.203591 8.584061 8.006706 41 H 4.600515 10.744628 8.888700 6.237745 6.164332 42 H 11.052905 5.194035 2.567932 4.798254 6.240319 43 H 11.330614 4.807538 3.518160 4.757828 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614200 2.249178 0.000000 39 H 8.328818 4.697416 2.460375 0.000000 40 H 6.550632 6.333394 4.958905 4.301268 0.000000 41 H 4.134882 4.787066 4.295932 4.958191 2.483075 42 H 2.486736 7.484862 8.832275 10.686525 8.928472 43 H 3.237858 6.969150 8.526969 10.582962 9.506707 41 42 43 41 H 0.000000 42 H 6.577418 0.000000 43 H 7.127095 1.780559 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): 0.3272183 0.0637439 0.0618389 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 2865.8985435166 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000011 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3212. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1973 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3212. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3328 325. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000005 -0.000000130 -0.000001068 2 9 -0.000000233 0.000001489 0.000000306 3 9 -0.000000088 0.000001316 0.000000873 4 8 -0.000000288 0.000000959 -0.000000778 5 1 -0.000000144 0.000001314 -0.000001160 6 7 -0.000000349 0.000002660 -0.000000219 7 7 -0.000000199 0.000001884 -0.000000846 8 7 -0.000000127 0.000001680 -0.000000423 9 7 0.000000094 -0.000000722 0.000000024 10 7 0.000000518 -0.000003953 0.000001013 11 6 -0.000000296 0.000002655 -0.000000689 12 6 -0.000000341 0.000002288 -0.000000058 13 6 -0.000000213 0.000001056 -0.000000334 14 6 -0.000000011 0.000000890 -0.000000427 15 6 -0.000000183 0.000000866 0.000000284 16 6 -0.000000126 0.000001062 0.000000036 17 6 0.000000019 0.000001361 0.000000516 18 6 -0.000000176 0.000001327 0.000001089 19 6 -0.000000172 0.000001270 0.000001263 20 6 0.000000062 0.000001172 0.000000792 21 6 -0.000000082 0.000000209 -0.000000127 22 6 -0.000000012 -0.000000179 -0.000000333 23 6 -0.000000024 -0.000000910 -0.000000872 24 6 0.000000158 -0.000001071 -0.000000369 25 6 0.000000155 -0.000001742 -0.000000075 26 6 0.000000187 -0.000002191 -0.000000387 27 6 0.000000275 -0.000002822 -0.000000195 28 6 0.000000357 -0.000002827 0.000000531 29 6 0.000000355 -0.000002408 0.000000778 30 6 0.000000249 -0.000001815 0.000000543 31 6 0.000000387 -0.000003381 0.000000704 32 1 -0.000000341 0.000002964 -0.000000979 33 1 -0.000000191 0.000002000 0.000000358 34 1 -0.000000122 0.000001081 -0.000000453 35 1 -0.000000045 0.000001146 0.000001443 36 1 0.000000025 0.000000038 0.000000260 37 1 0.000000075 -0.000001105 -0.000001233 38 1 0.000000173 -0.000002041 -0.000000873 39 1 0.000000306 -0.000003077 -0.000000398 40 1 0.000000380 -0.000002533 0.000001289 41 1 0.000000223 -0.000001531 0.000000832 42 1 -0.000000095 0.000000907 0.000000078 43 1 -0.000000134 0.000000843 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003953 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 0.000000202 RMS 0.000000057 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 29 91 DE= 4.00D-11 DEPred=-2.18D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 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 0 1 0 Eigenvalues --- 0.00045 0.00193 0.00301 0.00653 0.00890 Eigenvalues --- 0.01161 0.01447 0.01571 0.01659 0.01795 Eigenvalues --- 0.01833 0.01898 0.01952 0.02072 0.02087 Eigenvalues --- 0.02109 0.02146 0.02153 0.02179 0.02184 Eigenvalues --- 0.02199 0.02208 0.02239 0.02252 0.02403 Eigenvalues --- 0.02518 0.02520 0.02585 0.02588 0.02800 Eigenvalues --- 0.03021 0.03664 0.04560 0.05331 0.05721 Eigenvalues --- 0.05876 0.05997 0.06717 0.06856 0.07496 Eigenvalues --- 0.08150 0.08430 0.09150 0.10327 0.12566 Eigenvalues --- 0.13069 0.14264 0.15082 0.15829 0.15933 Eigenvalues --- 0.15990 0.15998 0.16005 0.16011 0.16084 Eigenvalues --- 0.16333 0.17048 0.19179 0.20058 0.21035 Eigenvalues --- 0.22007 0.22194 0.22740 0.22891 0.23886 Eigenvalues --- 0.24045 0.24361 0.24566 0.24815 0.24984 Eigenvalues --- 0.25171 0.25910 0.26392 0.27775 0.28906 Eigenvalues --- 0.29850 0.30442 0.30811 0.32540 0.32744 Eigenvalues --- 0.33366 0.33597 0.34349 0.34669 0.34969 Eigenvalues --- 0.35051 0.35275 0.35322 0.35369 0.35433 Eigenvalues --- 0.35435 0.35481 0.35573 0.35728 0.35958 Eigenvalues --- 0.36150 0.36469 0.39357 0.40492 0.42509 Eigenvalues --- 0.42654 0.44479 0.45776 0.45930 0.46548 Eigenvalues --- 0.46620 0.47826 0.47941 0.49279 0.50229 Eigenvalues --- 0.51067 0.51806 0.52075 0.52627 0.54138 Eigenvalues --- 0.54874 0.56247 0.56898 0.58473 0.61301 Eigenvalues --- 0.64468 0.68460 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-7.41888036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.14555 0.85445 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 -0.00000 2.74913 R13 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-0.00000 -0.00001 -0.00000 -0.00001 0.01648 D91 0.00696 -0.00000 -0.00000 -0.00000 -0.00000 0.00695 D92 -3.12605 0.00000 -0.00000 -0.00000 -0.00001 -3.12606 D93 3.13517 0.00000 0.00000 -0.00000 0.00000 3.13517 D94 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D96 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12955 -0.00000 0.00000 0.00000 0.00001 3.12955 D100 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13610 -0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13958 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 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 0.000031 0.000004 NO Predicted change in Energy=-2.657153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618152 5.312570 7.284441 2 9 0 -1.113991 7.942163 3.832663 3 9 0 3.890619 9.618371 3.870339 4 8 0 3.106216 5.627720 4.901534 5 1 0 3.255410 5.388009 3.965248 6 7 0 5.272897 7.439841 0.955611 7 7 0 4.363193 6.039355 2.465074 8 7 0 4.956392 7.080638 3.087576 9 7 0 2.048763 7.544096 8.478212 10 7 0 -0.372997 9.400923 15.457625 11 6 0 4.576151 6.301065 1.187978 12 6 0 5.490171 7.904692 2.173826 13 6 0 4.935434 7.172713 4.539286 14 6 0 3.532506 6.929885 5.061228 15 6 0 2.417101 8.010122 4.922036 16 6 0 1.059382 7.519478 4.584789 17 6 0 0.115847 8.375101 4.148287 18 6 0 0.349432 9.806007 4.257598 19 6 0 1.638439 10.186038 4.202748 20 6 0 2.662372 9.349262 4.360375 21 6 0 3.065491 7.581987 6.293765 22 6 0 2.282588 6.923104 7.359873 23 6 0 0.985134 5.532041 8.862349 24 6 0 1.313432 6.768389 9.347575 25 6 0 0.950698 7.317980 10.667570 26 6 0 0.329421 6.523576 11.640442 27 6 0 -0.014619 7.054598 12.873231 28 6 0 0.265937 8.398128 13.149918 29 6 0 0.891111 9.200935 12.189821 30 6 0 1.229441 8.659381 10.958715 31 6 0 -0.087987 8.953662 14.428270 32 1 0 4.215978 5.648271 0.406167 33 1 0 6.011189 8.812918 2.439981 34 1 0 0.827467 6.468524 4.705298 35 1 0 -0.477349 10.443527 4.565459 36 1 0 3.693300 8.374067 6.689699 37 1 0 0.411246 4.748227 9.334520 38 1 0 0.117484 5.478724 11.441371 39 1 0 -0.494647 6.436535 13.623419 40 1 0 1.106607 10.240187 12.411343 41 1 0 1.713312 9.271442 10.207006 42 1 0 5.320210 8.149228 4.822488 43 1 0 5.578065 6.392523 4.956244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127780 0.000000 3 F 5.946437 5.277994 0.000000 4 O 2.826995 4.930444 4.195706 0.000000 5 H 3.701803 5.062899 4.278839 0.977932 0.000000 6 N 7.611605 7.022969 3.892599 4.852689 4.163914 7 N 5.593726 5.957392 3.873946 2.772322 1.975337 8 N 5.646555 6.176320 2.861587 2.970617 2.555120 9 N 2.567143 5.634057 5.378433 4.193249 5.145052 10 N 9.353087 11.739540 12.348721 11.737677 12.702108 11 C 6.847900 6.485775 4.320826 4.050259 3.207998 12 C 6.915924 6.809412 2.893686 4.278812 3.812747 13 C 4.690455 6.138967 2.742330 2.421625 2.517373 14 C 3.350095 4.911620 2.962164 1.379442 1.911893 15 C 3.673699 3.695938 2.421526 2.480150 2.914392 16 C 3.531400 2.338355 3.596066 2.805104 3.122423 17 C 4.633732 1.341475 3.983953 4.130108 4.337404 18 C 5.564387 2.407507 3.567238 5.047039 5.296120 19 C 5.766101 3.570407 2.346286 4.839518 5.068735 20 C 5.092685 4.064397 1.349499 3.786783 4.024841 21 C 2.868184 4.863621 3.271191 2.399818 3.204933 22 C 1.743842 5.001643 4.693301 2.898244 3.850504 23 C 1.714256 5.959257 7.075316 4.494018 5.399676 24 C 2.543381 6.138761 6.690621 4.927726 5.886100 25 C 3.989076 7.167182 7.754823 6.383605 7.345584 26 C 4.701287 8.065806 9.090345 7.343434 8.292136 27 C 6.077431 9.150314 10.142774 8.678914 9.634457 28 C 6.764095 9.429918 10.036828 9.153043 10.117111 29 C 6.301645 8.686025 8.853535 8.413899 9.368667 30 C 4.985231 7.535694 7.631946 7.028705 7.982168 31 C 8.197728 10.693114 11.302258 10.584117 11.548464 32 H 7.360167 6.738797 5.279019 4.630369 3.695604 33 H 7.417547 7.312042 2.681696 4.964232 4.653038 34 H 2.934857 2.588892 4.472315 2.436834 2.758640 35 H 6.173386 2.683118 4.499247 6.012228 6.312845 36 H 3.746027 5.608854 3.088044 3.329358 4.065823 37 H 2.444980 6.542018 8.104419 5.261914 6.109638 38 H 4.422633 8.091817 9.417736 7.191954 8.108467 39 H 6.775681 9.925190 11.156935 9.470569 10.413578 40 H 7.129390 9.154546 9.004783 9.037175 9.974844 41 H 4.921697 7.098793 6.709275 6.585205 7.511235 42 H 5.273810 6.513184 2.260243 3.356489 3.552828 43 H 4.718867 6.960418 3.799047 2.588040 2.717691 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616545 6.142317 0.000000 10 N 15.685356 14.231586 13.667635 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815391 15.418366 12 C 1.321871 2.198724 1.341240 7.191565 14.597081 13 C 3.609427 2.431937 1.454778 4.897544 12.343196 14 C 4.488330 2.867595 2.438336 3.775517 11.377348 15 C 4.920704 3.702413 3.267596 3.605446 10.987156 16 C 5.561563 4.195131 4.197727 4.017241 11.126999 17 C 6.137024 5.131166 5.121681 4.814041 11.366284 18 C 6.382975 5.788877 5.479112 5.081098 11.230610 19 C 5.594174 5.257259 4.679309 5.042600 11.460129 20 C 4.696078 4.176176 3.468314 4.537811 11.505003 21 C 5.778299 4.326964 3.755863 2.409768 9.955303 22 C 7.086857 5.391567 5.042477 1.300380 8.874982 23 C 9.194624 7.252157 7.177538 2.308080 7.765980 24 C 9.303401 7.563158 7.249569 1.377761 6.863453 25 C 10.631012 8.975575 8.576610 2.459708 5.388455 26 C 11.808603 10.034598 9.740159 3.741295 4.831501 27 C 13.043615 11.336917 10.975913 4.879891 3.508956 28 C 13.217001 11.684059 11.179754 5.072739 2.596025 29 C 12.186426 10.799151 10.191813 4.226265 3.509488 30 C 10.858126 9.424801 8.850843 2.840430 4.833000 31 C 14.578864 13.092908 12.552503 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570233 16.176758 33 H 2.152620 3.226325 2.129031 7.332869 14.510777 34 H 5.896225 4.207631 4.476576 4.108929 11.209487 35 H 7.424181 6.873078 6.558865 5.486126 10.942449 36 H 6.020603 4.873099 4.030341 2.567516 9.719349 37 H 10.054181 8.029582 8.069870 3.351359 7.730137 38 H 11.848014 9.945565 9.786064 4.095841 5.635114 39 H 13.955090 12.176413 11.879928 5.845406 3.488080 40 H 12.507346 11.277438 10.570536 4.860666 3.489044 41 H 10.080363 8.798055 8.124252 2.466775 5.651412 42 H 3.931692 3.305275 2.069823 4.942962 12.127881 43 H 4.146694 2.794024 2.086121 5.117260 12.439638 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060379 3.622125 1.516442 0.000000 15 C 4.639565 4.124019 2.681372 1.558979 0.000000 16 C 5.038900 5.058954 3.891798 2.586688 1.482521 17 C 5.741025 5.744836 4.982674 3.820428 2.455131 18 C 6.290655 5.863813 5.295753 4.364614 2.818144 19 C 5.728176 4.914967 4.479237 3.863548 2.420392 20 C 4.797724 3.855415 3.152172 2.664904 1.472724 21 C 5.476487 4.791358 2.596611 1.470540 1.576499 22 C 6.613596 6.176341 3.880156 2.616508 2.672593 23 C 8.507806 8.406020 6.081575 4.784516 4.870059 24 C 8.800156 8.378485 6.033409 4.829404 4.727090 25 C 10.200034 9.648561 7.311299 6.184450 5.969971 26 C 11.284424 10.870033 8.489002 7.328772 7.190632 27 C 12.577285 12.062447 9.693896 8.580503 8.369455 28 C 12.886568 12.165965 9.871618 8.846080 8.513290 29 C 11.959487 11.097376 8.888247 7.934197 7.521129 30 C 10.593839 9.792734 7.560002 6.563202 6.186563 31 C 14.286209 13.505094 11.233812 10.244272 9.875941 32 H 1.080321 3.136817 4.463655 4.876399 5.404385 33 H 3.152182 1.080358 2.873082 4.069474 4.441008 34 H 5.143172 5.496521 4.171192 2.767088 2.224958 35 H 7.355626 6.912083 6.324329 5.354475 3.798216 36 H 5.945224 4.882844 2.758699 2.182529 2.210378 37 H 9.280295 9.329217 7.024292 5.723890 5.842382 38 H 11.211067 10.983555 8.586095 7.380683 7.361925 39 H 13.430247 13.002565 10.608921 9.474833 9.309592 40 H 12.390252 11.378793 9.275699 8.418270 7.923402 41 H 9.917754 8.981350 6.849071 5.938971 5.478791 42 H 4.144755 2.665351 1.087123 2.177080 2.908144 43 H 3.900260 3.168001 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366589 1.344980 0.000000 20 C 2.442959 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732627 4.058228 3.631792 2.650238 22 C 3.090791 4.137311 4.655355 4.585750 3.876528 23 C 4.717302 5.573242 6.314636 6.618034 6.136128 24 C 4.828334 5.572103 6.005355 6.185079 5.775181 25 C 6.087088 6.656991 6.902140 7.105819 6.843730 26 C 7.162883 7.720501 8.079674 8.393238 8.150247 27 C 8.370655 8.825270 9.051625 9.365671 9.214145 28 C 8.646562 9.002912 9.003469 9.226714 9.159893 29 C 7.790516 8.120918 7.973688 8.082219 8.028673 30 C 6.477286 6.906724 6.855227 6.938375 6.787291 31 C 10.013364 10.298268 10.215693 10.443208 10.444304 32 H 5.561151 6.184670 6.860792 6.453608 5.634429 33 H 5.549196 6.153458 6.028719 4.910575 3.897455 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478288 4.388274 4.375731 3.700083 2.727557 37 H 5.537135 6.335494 7.166596 7.576996 7.139972 38 H 7.215579 7.847170 8.389623 8.767541 8.461562 39 H 9.234966 9.690658 9.989215 10.361364 10.210520 40 H 8.286099 8.528672 8.200328 8.225984 8.248166 41 H 5.925059 6.329565 6.127102 6.073977 5.923669 42 H 4.313669 5.252710 5.269977 4.253012 2.952581 43 H 4.671884 5.866790 6.283198 5.520793 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098628 4.722049 3.021738 2.507079 1.401264 27 C 7.283858 5.974241 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207202 4.267448 2.792431 29 C 6.489407 5.518435 4.953958 3.764837 2.422048 30 C 5.127730 4.132243 3.772890 2.485694 1.400650 31 C 8.831539 7.726902 6.621069 5.705510 4.230506 32 H 6.302911 7.329204 9.053114 9.467219 10.897082 33 H 5.004396 6.455943 8.790460 8.600226 9.774284 34 H 2.961718 3.061174 4.264144 4.677266 6.023740 35 H 4.871054 5.274408 6.687661 6.291437 7.003151 36 H 1.085495 2.131792 4.486835 3.912325 4.945771 37 H 4.931673 3.482993 1.080119 2.212501 2.944768 38 H 6.293831 4.840716 2.721583 2.734503 2.162378 39 H 8.228637 6.868900 5.067115 4.654258 3.406319 40 H 6.951835 6.156567 5.897182 4.634957 3.406515 41 H 4.471700 3.734291 4.039983 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199791 7.344971 43 H 3.084933 4.113285 6.090410 6.132875 7.408660 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919749 13.240219 13.622325 12.748752 11.372883 33 H 11.053146 12.175991 12.160705 11.019308 9.770236 34 H 6.953222 8.232114 8.680455 7.967948 6.638272 35 H 8.128485 8.984321 8.856019 7.845229 6.853468 36 H 6.264970 7.329784 7.313128 6.227947 4.937257 37 H 2.911328 4.245371 5.282059 5.311273 4.313302 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147684 1.083428 42 H 8.604371 9.719726 9.744421 8.660289 7.392424 43 H 8.499643 9.715715 9.968824 9.065283 7.751053 31 32 33 34 35 31 C 0.000000 32 H 15.035594 0.000000 33 H 13.451350 4.168234 0.000000 34 H 10.077209 5.535103 6.123628 0.000000 35 H 9.982301 7.894398 7.019805 4.186018 0.000000 36 H 8.632471 6.869201 4.860586 3.972649 5.117556 37 H 6.624288 9.746874 9.768098 4.956042 7.481309 38 H 4.586826 11.772941 11.263997 6.845324 8.501839 39 H 2.673777 14.053722 13.154557 9.015646 9.904692 40 H 2.673985 13.224150 11.203574 8.584083 8.006757 41 H 4.600514 10.744633 8.888682 6.237776 6.164400 42 H 11.052907 5.194035 2.567932 4.798254 6.240318 43 H 11.330615 4.807536 3.518166 4.757828 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614217 2.249165 0.000000 39 H 8.328830 4.697412 2.460374 0.000000 40 H 6.550618 6.333402 4.958905 4.301268 0.000000 41 H 4.134862 4.787074 4.295933 4.958191 2.483075 42 H 2.486737 7.484862 8.832302 10.686546 8.928454 43 H 3.237857 6.969148 8.527007 10.582990 9.506679 41 42 43 41 H 0.000000 42 H 6.577394 0.000000 43 H 7.127060 1.780559 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): 0.3272183 0.0637439 0.0618389 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 2865.8986266262 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000039 -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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 857 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3291 1788. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000034 -0.000000136 -0.000001057 2 9 -0.000000126 0.000001530 0.000000327 3 9 -0.000000106 0.000001333 0.000000878 4 8 -0.000000197 0.000000925 -0.000000894 5 1 -0.000000174 0.000001356 -0.000001073 6 7 -0.000000241 0.000002765 -0.000000070 7 7 -0.000000309 0.000001909 -0.000000812 8 7 -0.000000096 0.000001854 -0.000000487 9 7 0.000000088 -0.000000760 0.000000066 10 7 0.000000514 -0.000003949 0.000000952 11 6 -0.000000304 0.000002603 -0.000000723 12 6 -0.000000316 0.000002130 -0.000000133 13 6 -0.000000147 0.000001037 -0.000000365 14 6 -0.000000152 0.000000675 -0.000000441 15 6 0.000000017 0.000001127 0.000000242 16 6 -0.000000128 0.000001070 0.000000051 17 6 -0.000000210 0.000001200 0.000000473 18 6 -0.000000027 0.000001408 0.000001069 19 6 0.000000118 0.000001060 0.000001285 20 6 -0.000000301 0.000001281 0.000000750 21 6 -0.000000090 0.000000285 -0.000000086 22 6 -0.000000004 -0.000000235 -0.000000359 23 6 0.000000030 -0.000000794 -0.000000897 24 6 0.000000090 -0.000001126 -0.000000251 25 6 0.000000187 -0.000001717 -0.000000097 26 6 0.000000302 -0.000002123 -0.000000497 27 6 0.000000288 -0.000003017 -0.000000182 28 6 0.000000386 -0.000002968 0.000000334 29 6 0.000000414 -0.000002261 0.000000540 30 6 0.000000178 -0.000001957 0.000000478 31 6 0.000000272 -0.000003225 0.000001174 32 1 -0.000000372 0.000002962 -0.000001003 33 1 -0.000000218 0.000001934 0.000000359 34 1 -0.000000135 0.000001039 -0.000000458 35 1 -0.000000115 0.000001171 0.000001473 36 1 0.000000024 0.000000062 0.000000298 37 1 0.000000070 -0.000001085 -0.000001230 38 1 0.000000234 -0.000002064 -0.000000834 39 1 0.000000358 -0.000003078 -0.000000332 40 1 0.000000302 -0.000002471 0.000001313 41 1 0.000000149 -0.000001508 0.000000824 42 1 -0.000000095 0.000000930 0.000000101 43 1 -0.000000121 0.000000827 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003949 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000083 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 29 92 DE= -3.00D-11 DEPred=-2.66D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00030 0.00200 0.00235 0.00639 0.00884 Eigenvalues --- 0.01161 0.01448 0.01566 0.01658 0.01792 Eigenvalues --- 0.01830 0.01894 0.01949 0.02078 0.02087 Eigenvalues --- 0.02116 0.02146 0.02153 0.02183 0.02194 Eigenvalues --- 0.02206 0.02210 0.02239 0.02251 0.02404 Eigenvalues --- 0.02518 0.02534 0.02585 0.02594 0.02778 Eigenvalues --- 0.03002 0.03652 0.04534 0.05269 0.05705 Eigenvalues --- 0.05912 0.05967 0.06696 0.06875 0.07494 Eigenvalues --- 0.08173 0.08372 0.09144 0.10239 0.12454 Eigenvalues --- 0.13069 0.14075 0.15264 0.15824 0.15932 Eigenvalues --- 0.15990 0.15998 0.16006 0.16012 0.16081 Eigenvalues --- 0.16380 0.17025 0.19164 0.19820 0.21080 Eigenvalues --- 0.22011 0.22233 0.22703 0.22870 0.23888 Eigenvalues --- 0.24034 0.24355 0.24567 0.24815 0.24984 Eigenvalues --- 0.25188 0.25906 0.26344 0.27822 0.28908 Eigenvalues --- 0.29765 0.30130 0.30763 0.32529 0.32678 Eigenvalues --- 0.33401 0.33998 0.34346 0.34726 0.34969 Eigenvalues --- 0.35070 0.35267 0.35325 0.35388 0.35432 Eigenvalues --- 0.35449 0.35483 0.35565 0.35732 0.35958 Eigenvalues --- 0.36160 0.36800 0.39731 0.40546 0.42512 Eigenvalues --- 0.42732 0.44285 0.45623 0.45864 0.46530 Eigenvalues --- 0.46611 0.47836 0.47950 0.49228 0.50111 Eigenvalues --- 0.50934 0.51781 0.52003 0.52512 0.54074 Eigenvalues --- 0.54682 0.56214 0.56835 0.58462 0.61474 Eigenvalues --- 0.64460 0.68410 1.29901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.44591927D-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: 0.28666 0.71334 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 -0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 0.00000 -0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 0.00000 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0.00000 -0.00000 0.00000 0.01648 D91 0.00695 -0.00000 0.00000 -0.00000 0.00000 0.00695 D92 -3.12606 0.00000 0.00000 0.00000 0.00001 -3.12605 D93 3.13517 0.00000 -0.00000 0.00000 0.00000 3.13518 D94 -0.00504 0.00000 -0.00000 0.00000 0.00000 -0.00504 D95 -0.00549 -0.00000 -0.00000 0.00000 -0.00000 -0.00549 D96 3.13748 0.00000 -0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 -0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12955 -0.00000 -0.00000 -0.00000 -0.00001 3.12955 D100 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 -0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14058 D103 3.13611 -0.00000 -0.00000 -0.00000 -0.00000 3.13610 D104 -0.00315 -0.00000 -0.00000 0.00000 -0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 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 0.000041 0.000004 NO Predicted change in Energy=-3.963875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618083 5.312602 7.284416 2 9 0 -1.113991 7.942175 3.832600 3 9 0 3.890619 9.618376 3.870335 4 8 0 3.106199 5.627730 4.901537 5 1 0 3.255419 5.388007 3.965258 6 7 0 5.272923 7.439816 0.955631 7 7 0 4.363245 6.039320 2.465100 8 7 0 4.956405 7.080629 3.087596 9 7 0 2.048742 7.544106 8.478210 10 7 0 -0.372920 9.400882 15.457671 11 6 0 4.576209 6.301021 1.188004 12 6 0 5.490168 7.904689 2.173843 13 6 0 4.935425 7.172720 4.539305 14 6 0 3.532489 6.929896 5.061229 15 6 0 2.417086 8.010133 4.922020 16 6 0 1.059372 7.519489 4.584756 17 6 0 0.115843 8.375112 4.148240 18 6 0 0.349427 9.806018 4.257551 19 6 0 1.638436 10.186047 4.202717 20 6 0 2.662366 9.349271 4.360358 21 6 0 3.065459 7.582003 6.293758 22 6 0 2.282549 6.923123 7.359862 23 6 0 0.985076 5.532067 8.862329 24 6 0 1.313403 6.768402 9.347569 25 6 0 0.950690 7.317982 10.667573 26 6 0 0.329453 6.523564 11.640457 27 6 0 -0.014567 7.054575 12.873257 28 6 0 0.265971 8.398109 13.149942 29 6 0 0.891108 9.200931 12.189833 30 6 0 1.229417 8.659388 10.958716 31 6 0 -0.087929 8.953632 14.428305 32 1 0 4.216066 5.648207 0.406196 33 1 0 6.011155 8.812934 2.439992 34 1 0 0.827454 6.468535 4.705262 35 1 0 -0.477357 10.443540 4.565401 36 1 0 3.693266 8.374084 6.689695 37 1 0 0.411175 4.748260 9.334494 38 1 0 0.117534 5.478707 11.441390 39 1 0 -0.494563 6.436500 13.623456 40 1 0 1.106591 10.240186 12.411353 41 1 0 1.713259 9.271459 10.206997 42 1 0 5.320194 8.149238 4.822502 43 1 0 5.578051 6.392536 4.956281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127759 0.000000 3 F 5.946432 5.277992 0.000000 4 O 2.826996 4.930445 4.195706 0.000000 5 H 3.701805 5.062916 4.278845 0.977932 0.000000 6 N 7.611597 7.022961 3.892607 4.852682 4.163904 7 N 5.593732 5.957435 3.873978 2.772326 1.975338 8 N 5.646557 6.176326 2.861598 2.970615 2.555114 9 N 2.567143 5.634095 5.378440 4.193245 5.145053 10 N 9.353086 11.739645 12.348741 11.737671 12.702108 11 C 6.847899 6.485804 4.320854 4.050256 3.207993 12 C 6.915917 6.809391 2.893677 4.278804 3.812737 13 C 4.690461 6.138968 2.742330 2.421626 2.517370 14 C 3.350097 4.911621 2.962163 1.379442 1.911895 15 C 3.673689 3.695938 2.421526 2.480149 2.914402 16 C 3.531384 2.338355 3.596066 2.805104 3.122438 17 C 4.633712 1.341475 3.983952 4.130109 4.337421 18 C 5.564368 2.407507 3.567238 5.047039 5.296135 19 C 5.766086 3.570406 2.346286 4.839518 5.068748 20 C 5.092674 4.064397 1.349499 3.786783 4.024851 21 C 2.868184 4.863623 3.271190 2.399817 3.204936 22 C 1.743842 5.001653 4.693302 2.898242 3.850506 23 C 1.714256 5.959268 7.075317 4.494017 5.399677 24 C 2.543380 6.138800 6.690626 4.927723 5.886101 25 C 3.989075 7.167244 7.754833 6.383600 7.345584 26 C 4.701287 8.065892 9.090356 7.343425 8.292132 27 C 6.077431 9.150412 10.142788 8.678905 9.634454 28 C 6.764094 9.430007 10.036844 9.153037 10.117111 29 C 6.301644 8.686094 8.853551 8.413897 9.368670 30 C 4.985230 7.535747 7.631959 7.028704 7.982172 31 C 8.197727 10.693213 11.302277 10.584111 11.548464 32 H 7.360166 6.738846 5.279055 4.630368 3.695601 33 H 7.417536 7.311996 2.681658 4.964222 4.653025 34 H 2.934844 2.588892 4.472313 2.436834 2.758653 35 H 6.173365 2.683119 4.499247 6.012228 6.312860 36 H 3.746030 5.608855 3.088042 3.329357 4.065823 37 H 2.444981 6.542022 8.104418 5.261914 6.109640 38 H 4.422632 8.091910 9.417744 7.191940 8.108458 39 H 6.775681 9.925301 11.156949 9.470558 10.413572 40 H 7.129389 9.154607 9.004801 9.037174 9.974849 41 H 4.921696 7.098822 6.709287 6.585208 7.511243 42 H 5.273817 6.513181 2.260237 3.356490 3.552825 43 H 4.718878 6.960421 3.799045 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616555 6.142315 0.000000 10 N 15.685359 14.231593 13.667627 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815399 15.418379 12 C 1.321871 2.198724 1.341240 7.191556 14.597071 13 C 3.609427 2.431936 1.454778 4.897534 12.343174 14 C 4.488325 2.867606 2.438336 3.775516 11.377345 15 C 4.920702 3.702444 3.267602 3.605461 10.987186 16 C 5.561556 4.195166 4.197732 4.017269 11.127056 17 C 6.137019 5.131210 5.121688 4.814074 11.366368 18 C 6.382977 5.788923 5.479123 5.081130 11.230699 19 C 5.594179 5.257304 4.679320 5.042623 11.460193 20 C 4.696083 4.176214 3.468324 4.537825 11.505041 21 C 5.778297 4.326978 3.755865 2.409768 9.955304 22 C 7.086853 5.391577 5.042477 1.300380 8.874982 23 C 9.194618 7.252163 7.177536 2.308080 7.765979 24 C 9.303398 7.563165 7.249566 1.377761 6.863453 25 C 10.631010 8.975582 8.576604 2.459708 5.388455 26 C 11.808596 10.034598 9.740146 3.741293 4.831501 27 C 13.043610 11.336918 10.975901 4.879890 3.508956 28 C 13.217001 11.684066 11.179747 5.072739 2.596025 29 C 12.186432 10.799164 10.191812 4.226266 3.509488 30 C 10.858131 9.424815 8.850844 2.840432 4.833000 31 C 14.578866 13.092916 12.552495 6.477327 1.157949 32 H 2.151439 2.100885 3.128872 8.570247 16.176781 33 H 2.152619 3.226326 2.129031 7.332852 14.510756 34 H 5.896212 4.207656 4.476576 4.108958 11.209543 35 H 7.424184 6.873125 6.558875 5.486162 10.942559 36 H 6.020604 4.873110 4.030343 2.567509 9.719340 37 H 10.054174 8.029587 8.069869 3.351359 7.730135 38 H 11.848001 9.945558 9.786046 4.095836 5.635115 39 H 13.955082 12.176409 11.879911 5.845404 3.488080 40 H 12.507356 11.277456 10.570540 4.860669 3.489045 41 H 10.080372 8.798075 8.124260 2.466780 5.651412 42 H 3.931693 3.305277 2.069824 4.942953 12.127859 43 H 4.146697 2.794011 2.086120 5.117237 12.439589 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060383 3.622117 1.516442 0.000000 15 C 4.639585 4.124006 2.681372 1.558978 0.000000 16 C 5.038921 5.058936 3.891799 2.586689 1.482521 17 C 5.741055 5.744816 4.982675 3.820428 2.455131 18 C 6.290692 5.863797 5.295755 4.364615 2.818145 19 C 5.728213 4.914953 4.479237 3.863548 2.420392 20 C 4.797755 3.855403 3.152172 2.664903 1.472724 21 C 5.476495 4.791351 2.596611 1.470540 1.576499 22 C 6.613601 6.176333 3.880154 2.616507 2.672595 23 C 8.507807 8.406012 6.081573 4.784516 4.870061 24 C 8.800161 8.378476 6.033400 4.829403 4.727102 25 C 10.200041 9.648552 7.311285 6.184448 5.969989 26 C 11.284425 10.870018 8.488978 7.328765 7.190654 27 C 12.577289 12.062432 9.693871 8.580497 8.369480 28 C 12.886578 12.165955 9.871598 8.846077 8.513315 29 C 11.959502 11.097372 8.888235 7.934197 7.521151 30 C 10.593853 9.792730 7.559994 6.563203 6.186581 31 C 14.286221 13.505084 11.233791 10.244269 9.875968 32 H 1.080321 3.136817 4.463654 4.876406 5.404414 33 H 3.152183 1.080358 2.873084 4.069460 4.440978 34 H 5.143183 5.496501 4.171192 2.767089 2.224958 35 H 7.355664 6.912067 6.324330 5.354475 3.798217 36 H 5.945232 4.882839 2.758698 2.182528 2.210378 37 H 9.280295 9.329209 7.024292 5.723891 5.842381 38 H 11.211062 10.983534 8.586066 7.380672 7.361945 39 H 13.430247 13.002547 10.608892 9.474825 9.309619 40 H 12.390272 11.378792 9.275692 8.418273 7.923424 41 H 9.917773 8.981352 6.849072 5.938977 5.478805 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900253 3.168011 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636093 3.732627 4.058228 3.631790 2.650237 22 C 3.090798 4.137319 4.655361 4.585752 3.876529 23 C 4.717309 5.573249 6.314641 6.618036 6.136130 24 C 4.828359 5.572135 6.005384 6.185098 5.775193 25 C 6.087125 6.657041 6.902190 7.105854 6.843751 26 C 7.162931 7.720569 8.079741 8.393283 8.150273 27 C 8.370707 8.825347 9.051703 9.365725 9.214176 28 C 8.646611 9.002983 9.003544 9.226767 9.159924 29 C 7.790556 8.120974 7.973747 8.082263 8.028701 30 C 6.477318 6.906768 6.855272 6.938408 6.787312 31 C 10.013418 10.298347 10.215776 10.443268 10.444339 32 H 5.561185 6.184718 6.860847 6.453661 5.634470 33 H 5.549160 6.153414 6.028673 4.910531 3.897416 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388274 4.375731 3.700081 2.727555 37 H 5.537137 6.335496 7.166595 7.576994 7.139971 38 H 7.215628 7.847242 8.389693 8.767587 8.461586 39 H 9.235024 9.690744 9.989301 10.361424 10.210554 40 H 8.286136 8.528723 8.200383 8.226026 8.248193 41 H 5.925080 6.329591 6.127128 6.073998 5.923685 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671886 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613503 2.216790 1.368131 0.000000 25 C 4.865410 3.587578 2.539604 1.475131 0.000000 26 C 6.098625 4.722047 3.021739 2.507079 1.401264 27 C 7.283855 5.974240 4.405095 3.778343 2.422012 28 C 7.450532 6.306124 5.207201 4.267447 2.792431 29 C 6.489409 5.518436 4.953956 3.764837 2.422048 30 C 5.127733 4.132245 3.772887 2.485694 1.400650 31 C 8.831539 7.726902 6.621068 5.705510 4.230506 32 H 6.302923 7.329213 9.053119 9.467229 10.897096 33 H 5.004381 6.455929 8.790448 8.600209 9.774266 34 H 2.961722 3.061185 4.264156 4.677294 6.023778 35 H 4.871054 5.274413 6.687666 6.291470 7.003209 36 H 1.085495 2.131791 4.486835 3.912320 4.945764 37 H 4.931673 3.482993 1.080119 2.212501 2.944767 38 H 6.293825 4.840712 2.721586 2.734502 2.162377 39 H 8.228633 6.868898 5.067116 4.654257 3.406319 40 H 6.951840 6.156569 5.897179 4.634957 3.406515 41 H 4.471706 3.734294 4.039980 2.676527 2.147025 42 H 2.751396 4.143530 6.477888 6.199783 7.344958 43 H 3.084929 4.113278 6.090405 6.132854 7.408629 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790263 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919758 13.240231 13.622345 12.748776 11.372904 33 H 11.053123 12.175967 12.160685 11.019293 9.770223 34 H 6.953270 8.232168 8.680504 7.967988 6.638305 35 H 8.128566 8.984417 8.856110 7.845301 6.853522 36 H 6.264959 7.329772 7.313120 6.227943 4.937255 37 H 2.911331 4.245372 5.282057 5.311268 4.313298 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408436 3.874813 40 H 3.874468 3.408587 2.155320 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147683 1.083428 42 H 8.604350 9.719702 9.744402 8.660278 7.392417 43 H 8.499598 9.715667 9.968781 9.065252 7.751029 31 32 33 34 35 31 C 0.000000 32 H 15.035616 0.000000 33 H 13.451330 4.168234 0.000000 34 H 10.077262 5.535124 6.123595 0.000000 35 H 9.982403 7.894455 7.019759 4.186019 0.000000 36 H 8.632462 6.869213 4.860574 3.972652 5.117555 37 H 6.624286 9.746876 9.768087 4.956049 7.481307 38 H 4.586827 11.772943 11.263969 6.845375 8.501923 39 H 2.673777 14.053732 13.154530 9.015705 9.904798 40 H 2.673985 13.224178 11.203563 8.584119 8.006823 41 H 4.600515 10.744659 8.888674 6.237798 6.164429 42 H 11.052886 5.194037 2.567932 4.798252 6.240314 43 H 11.330569 4.807525 3.518183 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614202 2.249175 0.000000 39 H 8.328816 4.697415 2.460374 0.000000 40 H 6.550618 6.333397 4.958905 4.301268 0.000000 41 H 4.134867 4.787068 4.295933 4.958191 2.483075 42 H 2.486737 7.484864 8.832275 10.686517 8.928447 43 H 3.237850 6.969146 8.526955 10.582934 9.506654 41 42 43 41 H 0.000000 42 H 6.577397 0.000000 43 H 7.127050 1.780559 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): 0.3272163 0.0637437 0.0618388 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 2865.8970836905 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000079 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2853 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1794 1302. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 -0.000000066 -0.000000219 -0.000001010 2 9 -0.000000093 0.000001507 0.000000347 3 9 -0.000000067 0.000001462 0.000000823 4 8 -0.000000027 0.000000977 -0.000001099 5 1 -0.000000209 0.000001333 -0.000001028 6 7 -0.000000275 0.000002724 -0.000000300 7 7 -0.000000277 0.000002094 -0.000000832 8 7 -0.000000320 0.000001646 -0.000000315 9 7 0.000000046 -0.000000736 -0.000000094 10 7 0.000000463 -0.000003885 0.000000936 11 6 -0.000000302 0.000002601 -0.000000639 12 6 -0.000000193 0.000002045 -0.000000062 13 6 -0.000000113 0.000001041 -0.000000341 14 6 -0.000000197 0.000000624 -0.000000314 15 6 -0.000000015 0.000000993 0.000000245 16 6 -0.000000156 0.000001145 -0.000000014 17 6 -0.000000146 0.000001351 0.000000452 18 6 -0.000000054 0.000001204 0.000001179 19 6 -0.000000175 0.000001389 0.000001196 20 6 -0.000000179 0.000001065 0.000000787 21 6 0.000000007 0.000000308 -0.000000157 22 6 0.000000040 -0.000000192 -0.000000191 23 6 0.000000134 -0.000000912 -0.000000914 24 6 0.000000098 -0.000001106 -0.000000363 25 6 0.000000197 -0.000001704 -0.000000036 26 6 0.000000222 -0.000002149 -0.000000412 27 6 0.000000291 -0.000002651 -0.000000104 28 6 0.000000337 -0.000002849 0.000000446 29 6 0.000000295 -0.000002455 0.000000869 30 6 0.000000244 -0.000001886 0.000000544 31 6 0.000000440 -0.000003519 0.000000790 32 1 -0.000000404 0.000002993 -0.000001020 33 1 -0.000000206 0.000002018 0.000000388 34 1 -0.000000152 0.000001047 -0.000000438 35 1 -0.000000033 0.000001119 0.000001443 36 1 -0.000000015 0.000000078 0.000000323 37 1 0.000000055 -0.000001070 -0.000001230 38 1 0.000000168 -0.000002056 -0.000000889 39 1 0.000000304 -0.000003042 -0.000000407 40 1 0.000000342 -0.000002545 0.000001297 41 1 0.000000219 -0.000001532 0.000000793 42 1 -0.000000094 0.000000904 0.000000110 43 1 -0.000000135 0.000000839 -0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003885 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000038 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 29 93 DE= -1.00D-11 DEPred=-3.96D-11 R= 2.52D-01 Trust test= 2.52D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00047 0.00184 0.00261 0.00673 0.00876 Eigenvalues --- 0.01184 0.01419 0.01569 0.01633 0.01788 Eigenvalues --- 0.01825 0.01892 0.01948 0.02072 0.02087 Eigenvalues --- 0.02111 0.02146 0.02153 0.02183 0.02197 Eigenvalues --- 0.02202 0.02208 0.02241 0.02247 0.02403 Eigenvalues --- 0.02519 0.02521 0.02586 0.02593 0.02776 Eigenvalues --- 0.02984 0.03666 0.04575 0.05332 0.05719 Eigenvalues --- 0.05838 0.05999 0.06710 0.06861 0.07498 Eigenvalues --- 0.08191 0.08432 0.09137 0.10204 0.12536 Eigenvalues --- 0.13171 0.14011 0.15083 0.15826 0.15935 Eigenvalues --- 0.15991 0.15998 0.16005 0.16012 0.16083 Eigenvalues --- 0.16297 0.17009 0.19160 0.20019 0.21013 Eigenvalues --- 0.22001 0.22207 0.22766 0.22887 0.23869 Eigenvalues --- 0.24044 0.24350 0.24556 0.24802 0.24983 Eigenvalues --- 0.25150 0.25909 0.26358 0.27790 0.28909 Eigenvalues --- 0.29835 0.30419 0.30721 0.32499 0.32783 Eigenvalues --- 0.33399 0.33819 0.34358 0.34707 0.34970 Eigenvalues --- 0.35061 0.35274 0.35326 0.35380 0.35433 Eigenvalues --- 0.35441 0.35484 0.35571 0.35729 0.35959 Eigenvalues --- 0.36155 0.36652 0.39543 0.40521 0.42510 Eigenvalues --- 0.42677 0.44284 0.45728 0.45881 0.46521 Eigenvalues --- 0.46556 0.47765 0.47922 0.49184 0.50200 Eigenvalues --- 0.51073 0.51750 0.52127 0.52574 0.54015 Eigenvalues --- 0.54804 0.56035 0.56876 0.58493 0.61320 Eigenvalues --- 0.64466 0.68653 1.29918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.10272610D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.75523 0.24477 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 0.00000 -0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 0.00000 -0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 0.00000 -0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 -0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.860276D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618107 5.312590 7.284425 2 9 0 -1.113990 7.942172 3.832619 3 9 0 3.890622 9.618374 3.870339 4 8 0 3.106203 5.627726 4.901535 5 1 0 3.255413 5.388008 3.965253 6 7 0 5.272918 7.439824 0.955625 7 7 0 4.363220 6.039336 2.465089 8 7 0 4.956399 7.080632 3.087589 9 7 0 2.048748 7.544102 8.478211 10 7 0 -0.372947 9.400897 15.457655 11 6 0 4.576185 6.301040 1.187994 12 6 0 5.490175 7.904687 2.173839 13 6 0 4.935427 7.172716 4.539299 14 6 0 3.532494 6.929891 5.061229 15 6 0 2.417091 8.010130 4.922026 16 6 0 1.059375 7.519487 4.584767 17 6 0 0.115845 8.375109 4.148254 18 6 0 0.349431 9.806016 4.257564 19 6 0 1.638439 10.186045 4.202725 20 6 0 2.662369 9.349268 4.360364 21 6 0 3.065470 7.581996 6.293761 22 6 0 2.282562 6.923116 7.359866 23 6 0 0.985097 5.532057 8.862337 24 6 0 1.313413 6.768397 9.347572 25 6 0 0.950693 7.317981 10.667573 26 6 0 0.329448 6.523566 11.640455 27 6 0 -0.014578 7.054581 12.873251 28 6 0 0.265959 8.398115 13.149935 29 6 0 0.891102 9.200934 12.189827 30 6 0 1.229419 8.659387 10.958713 31 6 0 -0.087950 8.953642 14.428293 32 1 0 4.216028 5.648236 0.406184 33 1 0 6.011178 8.812922 2.439992 34 1 0 0.827457 6.468533 4.705276 35 1 0 -0.477353 10.443538 4.565415 36 1 0 3.693278 8.374076 6.689697 37 1 0 0.411200 4.748248 9.334505 38 1 0 0.117529 5.478709 11.441389 39 1 0 -0.494581 6.436509 13.623448 40 1 0 1.106585 10.240189 12.411345 41 1 0 1.713266 9.271456 10.206996 42 1 0 5.320200 8.149232 4.822499 43 1 0 5.578054 6.392528 4.956267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127770 0.000000 3 F 5.946434 5.277993 0.000000 4 O 2.826996 4.930443 4.195706 0.000000 5 H 3.701805 5.062907 4.278842 0.977932 0.000000 6 N 7.611602 7.022965 3.892606 4.852686 4.163909 7 N 5.593729 5.957411 3.873963 2.772324 1.975337 8 N 5.646556 6.176321 2.861593 2.970616 2.555117 9 N 2.567143 5.634084 5.378437 4.193247 5.145053 10 N 9.353087 11.739612 12.348733 11.737673 12.702109 11 C 6.847900 6.485788 4.320842 4.050258 3.207996 12 C 6.915921 6.809401 2.893684 4.278808 3.812742 13 C 4.690458 6.138966 2.742329 2.421625 2.517371 14 C 3.350096 4.911620 2.962164 1.379442 1.911894 15 C 3.673694 3.695938 2.421526 2.480150 2.914398 16 C 3.531392 2.338355 3.596066 2.805103 3.122431 17 C 4.633723 1.341475 3.983953 4.130107 4.337412 18 C 5.564378 2.407507 3.567238 5.047038 5.296127 19 C 5.766095 3.570407 2.346286 4.839518 5.068742 20 C 5.092679 4.064397 1.349499 3.786783 4.024846 21 C 2.868184 4.863623 3.271189 2.399817 3.204935 22 C 1.743842 5.001651 4.693301 2.898243 3.850505 23 C 1.714256 5.959269 7.075316 4.494018 5.399677 24 C 2.543380 6.138790 6.690624 4.927725 5.886101 25 C 3.989075 7.167226 7.754829 6.383603 7.345585 26 C 4.701287 8.065871 9.090352 7.343428 8.292134 27 C 6.077431 9.150386 10.142783 8.678908 9.634455 28 C 6.764094 9.429980 10.036837 9.153040 10.117112 29 C 6.301644 8.686069 8.853544 8.413898 9.368670 30 C 4.985230 7.535727 7.631953 7.028705 7.982171 31 C 8.197728 10.693182 11.302269 10.584114 11.548464 32 H 7.360167 6.738820 5.279039 4.630369 3.695602 33 H 7.417542 7.312020 2.681680 4.964227 4.653031 34 H 2.934850 2.588891 4.472314 2.436834 2.758647 35 H 6.173378 2.683118 4.499247 6.012228 6.312852 36 H 3.746029 5.608856 3.088041 3.329357 4.065823 37 H 2.444981 6.542026 8.104419 5.261914 6.109640 38 H 4.422632 8.091889 9.417741 7.191945 8.108461 39 H 6.775681 9.925272 11.156944 9.470562 10.413574 40 H 7.129390 9.154582 9.004793 9.037176 9.974848 41 H 4.921696 7.098807 6.709281 6.585208 7.511241 42 H 5.273814 6.513182 2.260239 3.356489 3.552826 43 H 4.718873 6.960419 3.799046 2.588042 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616550 6.142315 0.000000 10 N 15.685359 14.231589 13.667629 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815395 15.418374 12 C 1.321871 2.198724 1.341240 7.191561 14.597076 13 C 3.609427 2.431936 1.454778 4.897537 12.343182 14 C 4.488328 2.867601 2.438336 3.775516 11.377347 15 C 4.920705 3.702429 3.267600 3.605455 10.987175 16 C 5.561561 4.195148 4.197729 4.017259 11.127037 17 C 6.137022 5.131186 5.121684 4.814064 11.366341 18 C 6.382976 5.788898 5.479116 5.081122 11.230672 19 C 5.594178 5.257281 4.679314 5.042617 11.460174 20 C 4.696082 4.176195 3.468319 4.537821 11.505028 21 C 5.778298 4.326971 3.755864 2.409768 9.955304 22 C 7.086856 5.391572 5.042476 1.300380 8.874982 23 C 9.194622 7.252160 7.177537 2.308080 7.765979 24 C 9.303401 7.563162 7.249567 1.377761 6.863453 25 C 10.631012 8.975579 8.576606 2.459708 5.388455 26 C 11.808599 10.034597 9.740149 3.741293 4.831502 27 C 13.043613 11.336916 10.975904 4.879890 3.508956 28 C 13.217002 11.684062 11.179749 5.072739 2.596025 29 C 12.186431 10.799158 10.191813 4.226266 3.509488 30 C 10.858130 9.424809 8.850844 2.840432 4.833000 31 C 14.578866 13.092912 12.552497 6.477327 1.157949 32 H 2.151439 2.100885 3.128872 8.570241 16.176772 33 H 2.152620 3.226325 2.129031 7.332860 14.510766 34 H 5.896220 4.207644 4.476576 4.108946 11.209522 35 H 7.424183 6.873100 6.558869 5.486154 10.942527 36 H 6.020604 4.873104 4.030342 2.567512 9.719343 37 H 10.054179 8.029585 8.069870 3.351359 7.730136 38 H 11.848006 9.945559 9.786051 4.095837 5.635115 39 H 13.955086 12.176409 11.879916 5.845404 3.488081 40 H 12.507354 11.277449 10.570539 4.860669 3.489044 41 H 10.080370 8.798066 8.124258 2.466779 5.651412 42 H 3.931693 3.305276 2.069824 4.942955 12.127866 43 H 4.146695 2.794017 2.086120 5.117246 12.439607 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060381 3.622121 1.516442 0.000000 15 C 4.639576 4.124014 2.681372 1.558979 0.000000 16 C 5.038912 5.058946 3.891799 2.586688 1.482521 17 C 5.741039 5.744826 4.982674 3.820428 2.455131 18 C 6.290673 5.863805 5.295754 4.364615 2.818144 19 C 5.728195 4.914961 4.479237 3.863549 2.420392 20 C 4.797740 3.855410 3.152172 2.664904 1.472724 21 C 5.476492 4.791355 2.596611 1.470540 1.576499 22 C 6.613599 6.176338 3.880154 2.616507 2.672595 23 C 8.507808 8.406016 6.081573 4.784516 4.870062 24 C 8.800160 8.378481 6.033403 4.829403 4.727098 25 C 10.200038 9.648556 7.311290 6.184449 5.969983 26 C 11.284424 10.870024 8.488985 7.328767 7.190648 27 C 12.577288 12.062438 9.693878 8.580499 8.369472 28 C 12.886574 12.165960 9.871605 8.846078 8.513306 29 C 11.959496 11.097375 8.888240 7.934198 7.521142 30 C 10.593847 9.792734 7.559998 6.563203 6.186574 31 C 14.286216 13.505089 11.233799 10.244271 9.875959 32 H 1.080321 3.136817 4.463654 4.876403 5.404401 33 H 3.152183 1.080358 2.873083 4.069467 4.440994 34 H 5.143179 5.496512 4.171192 2.767088 2.224958 35 H 7.355644 6.912075 6.324329 5.354476 3.798217 36 H 5.945228 4.882841 2.758698 2.182528 2.210378 37 H 9.280296 9.329214 7.024292 5.723891 5.842383 38 H 11.211064 10.983541 8.586073 7.380675 7.361940 39 H 13.430247 13.002554 10.608900 9.474827 9.309611 40 H 12.390264 11.378795 9.275697 8.418273 7.923414 41 H 9.917766 8.981354 6.849075 5.938976 5.478797 42 H 4.144755 2.665351 1.087123 2.177080 2.908143 43 H 3.900256 3.168005 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631792 2.650238 22 C 3.090796 4.137318 4.655361 4.585754 3.876530 23 C 4.717308 5.573251 6.314644 6.618039 6.136131 24 C 4.828351 5.572127 6.005378 6.185095 5.775190 25 C 6.087113 6.657027 6.902177 7.105845 6.843745 26 C 7.162917 7.720552 8.079725 8.393273 8.150266 27 C 8.370692 8.825326 9.051683 9.365711 9.214167 28 C 8.646594 9.002962 9.003522 9.226752 9.159914 29 C 7.790540 8.120954 7.973727 8.082249 8.028691 30 C 6.477305 6.906752 6.855257 6.938397 6.787304 31 C 10.013399 10.298322 10.215752 10.443250 10.444327 32 H 5.561168 6.184693 6.860819 6.453634 5.634450 33 H 5.549179 6.153437 6.028697 4.910554 3.897437 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375733 3.700084 2.727556 37 H 5.537138 6.335499 7.166600 7.576999 7.139973 38 H 7.215616 7.847226 8.389679 8.767578 8.461581 39 H 9.235008 9.690722 9.989280 10.361410 10.210545 40 H 8.286120 8.528702 8.200362 8.226010 8.248182 41 H 5.925068 6.329577 6.127116 6.073989 5.923678 42 H 4.313667 5.252708 5.269975 4.253010 2.952579 43 H 4.671884 5.866791 6.283198 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098625 4.722047 3.021739 2.507079 1.401264 27 C 7.283856 5.974240 4.405095 3.778343 2.422012 28 C 7.450533 6.306124 5.207201 4.267447 2.792431 29 C 6.489409 5.518436 4.953956 3.764837 2.422048 30 C 5.127732 4.132245 3.772888 2.485694 1.400650 31 C 8.831540 7.726903 6.621069 5.705510 4.230506 32 H 6.302918 7.329210 9.053118 9.467225 10.897090 33 H 5.004389 6.455936 8.790454 8.600217 9.774275 34 H 2.961720 3.061181 4.264152 4.677283 6.023764 35 H 4.871056 5.274415 6.687671 6.291464 7.003196 36 H 1.085495 2.131791 4.486834 3.912322 4.945767 37 H 4.931673 3.482993 1.080119 2.212501 2.944767 38 H 6.293826 4.840713 2.721586 2.734503 2.162377 39 H 8.228634 6.868898 5.067116 4.654257 3.406319 40 H 6.951839 6.156569 5.897180 4.634957 3.406515 41 H 4.471705 3.734293 4.039981 2.676527 2.147025 42 H 2.751395 4.143530 6.477887 6.199785 7.344962 43 H 3.084931 4.113281 6.090406 6.132861 7.408640 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919755 13.240227 13.622337 12.748766 11.372895 33 H 11.053132 12.175976 12.160694 11.019302 9.770231 34 H 6.953255 8.232150 8.680485 7.967971 6.638290 35 H 8.128549 8.984394 8.856085 7.845278 6.853505 36 H 6.264962 7.329775 7.313123 6.227946 4.937257 37 H 2.911330 4.245372 5.282057 5.311269 4.313299 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408436 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147683 1.083428 42 H 8.604355 9.719708 9.744408 8.660283 7.392420 43 H 8.499611 9.715682 9.968797 9.065265 7.751040 31 32 33 34 35 31 C 0.000000 32 H 15.035608 0.000000 33 H 13.451339 4.168234 0.000000 34 H 10.077242 5.535115 6.123613 0.000000 35 H 9.982375 7.894425 7.019783 4.186018 0.000000 36 H 8.632465 6.869207 4.860580 3.972650 5.117559 37 H 6.624287 9.746877 9.768093 4.956048 7.481315 38 H 4.586827 11.772943 11.263979 6.845361 8.501907 39 H 2.673777 14.053729 13.154540 9.015687 9.904774 40 H 2.673985 13.224166 11.203572 8.584102 8.006799 41 H 4.600515 10.744648 8.888681 6.237785 6.164416 42 H 11.052893 5.194036 2.567932 4.798253 6.240316 43 H 11.330586 4.807530 3.518174 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614205 2.249172 0.000000 39 H 8.328819 4.697414 2.460374 0.000000 40 H 6.550620 6.333398 4.958905 4.301268 0.000000 41 H 4.134868 4.787069 4.295932 4.958191 2.483075 42 H 2.486737 7.484862 8.832281 10.686524 8.928452 43 H 3.237852 6.969146 8.526969 10.582950 9.506667 41 42 43 41 H 0.000000 42 H 6.577398 0.000000 43 H 7.127058 1.780559 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): 0.3272170 0.0637437 0.0618388 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 2865.8975289150 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000026 -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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1794. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2694 2493. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1406. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3291 2691. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000036 -0.000000109 -0.000001067 2 9 -0.000000250 0.000001479 0.000000298 3 9 -0.000000232 0.000001346 0.000000888 4 8 -0.000000147 0.000000900 -0.000000949 5 1 -0.000000189 0.000001334 -0.000001072 6 7 -0.000000363 0.000002719 -0.000000191 7 7 -0.000000151 0.000001884 -0.000000815 8 7 -0.000000224 0.000001794 -0.000000356 9 7 0.000000145 -0.000000732 0.000000024 10 7 0.000000506 -0.000003920 0.000001046 11 6 -0.000000270 0.000002636 -0.000000781 12 6 -0.000000299 0.000002161 -0.000000072 13 6 -0.000000146 0.000001044 -0.000000310 14 6 -0.000000148 0.000000907 -0.000000390 15 6 -0.000000179 0.000000984 0.000000158 16 6 -0.000000016 0.000001094 0.000000084 17 6 -0.000000059 0.000001193 0.000000511 18 6 -0.000000153 0.000001382 0.000001046 19 6 0.000000078 0.000001217 0.000001240 20 6 0.000000003 0.000001144 0.000000814 21 6 -0.000000053 0.000000263 -0.000000043 22 6 0.000000013 -0.000000243 -0.000000402 23 6 0.000000042 -0.000000872 -0.000000910 24 6 0.000000078 -0.000001115 -0.000000274 25 6 0.000000190 -0.000001715 -0.000000087 26 6 0.000000205 -0.000002155 -0.000000394 27 6 0.000000317 -0.000002624 -0.000000095 28 6 0.000000329 -0.000002808 0.000000562 29 6 0.000000266 -0.000002485 0.000000895 30 6 0.000000222 -0.000001850 0.000000573 31 6 0.000000454 -0.000003530 0.000000494 32 1 -0.000000333 0.000002952 -0.000000986 33 1 -0.000000255 0.000001999 0.000000368 34 1 -0.000000140 0.000001094 -0.000000464 35 1 -0.000000102 0.000001171 0.000001489 36 1 -0.000000002 0.000000048 0.000000278 37 1 0.000000048 -0.000001095 -0.000001228 38 1 0.000000184 -0.000002067 -0.000000880 39 1 0.000000340 -0.000003064 -0.000000412 40 1 0.000000347 -0.000002557 0.000001273 41 1 0.000000203 -0.000001516 0.000000790 42 1 -0.000000108 0.000000883 0.000000083 43 1 -0.000000115 0.000000829 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003920 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000061 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 29 94 DE= -3.18D-11 DEPred=-5.86D-12 R= 5.43D+00 Trust test= 5.43D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00038 0.00180 0.00297 0.00654 0.00904 Eigenvalues --- 0.01115 0.01453 0.01566 0.01659 0.01786 Eigenvalues --- 0.01826 0.01888 0.01950 0.02080 0.02087 Eigenvalues --- 0.02116 0.02146 0.02153 0.02180 0.02186 Eigenvalues --- 0.02201 0.02208 0.02239 0.02253 0.02396 Eigenvalues --- 0.02519 0.02537 0.02583 0.02588 0.02761 Eigenvalues --- 0.02994 0.03673 0.04547 0.05300 0.05730 Eigenvalues --- 0.05897 0.05975 0.06719 0.06872 0.07490 Eigenvalues --- 0.08139 0.08381 0.09153 0.10455 0.12550 Eigenvalues --- 0.12972 0.14354 0.15092 0.15821 0.15929 Eigenvalues --- 0.15991 0.15998 0.16005 0.16014 0.16081 Eigenvalues --- 0.16415 0.17005 0.19171 0.19931 0.21023 Eigenvalues --- 0.22011 0.22201 0.22749 0.22874 0.23874 Eigenvalues --- 0.24026 0.24345 0.24548 0.24801 0.24982 Eigenvalues --- 0.25175 0.25919 0.26319 0.27775 0.28869 Eigenvalues --- 0.29785 0.30172 0.30668 0.32463 0.32694 Eigenvalues --- 0.33401 0.33922 0.34348 0.34679 0.34970 Eigenvalues --- 0.35072 0.35271 0.35325 0.35384 0.35431 Eigenvalues --- 0.35441 0.35483 0.35564 0.35729 0.35959 Eigenvalues --- 0.36162 0.36709 0.39511 0.40516 0.42511 Eigenvalues --- 0.42658 0.44266 0.45770 0.45931 0.46515 Eigenvalues --- 0.46571 0.47839 0.47918 0.49029 0.50182 Eigenvalues --- 0.51008 0.51783 0.52028 0.52528 0.54103 Eigenvalues --- 0.54619 0.56095 0.56878 0.58468 0.61355 Eigenvalues --- 0.64472 0.68634 1.29922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-7.84796277D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81977 0.18023 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 0.00000 0.00000 3.29538 R2 3.23947 0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 -0.00000 0.00000 0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 -0.00000 0.00000 -0.00000 2.06623 R21 2.94604 -0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 -0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 -0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 0.00000 -0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.01648 D91 0.00695 -0.00000 0.00000 -0.00000 -0.00000 0.00695 D92 -3.12606 0.00000 0.00000 -0.00000 -0.00000 -3.12606 D93 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 -0.00000 0.00000 0.00000 -0.00549 D96 3.13748 -0.00000 -0.00000 0.00000 0.00000 3.13748 D97 -0.00358 0.00000 -0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12955 -0.00000 -0.00000 0.00000 0.00000 3.12955 D100 -0.00786 -0.00000 -0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D103 3.13610 -0.00000 -0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 -0.00000 0.00000 0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.349101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618063 5.312614 7.284408 2 9 0 -1.113998 7.942156 3.832575 3 9 0 3.890602 9.618385 3.870327 4 8 0 3.106201 5.627737 4.901538 5 1 0 3.255439 5.388006 3.965265 6 7 0 5.272934 7.439808 0.955638 7 7 0 4.363284 6.039302 2.465115 8 7 0 4.956411 7.080634 3.087605 9 7 0 2.048733 7.544112 8.478209 10 7 0 -0.372878 9.400867 15.457692 11 6 0 4.576249 6.300996 1.188018 12 6 0 5.490158 7.904699 2.173846 13 6 0 4.935419 7.172737 4.539312 14 6 0 3.532482 6.929906 5.061229 15 6 0 2.417074 8.010136 4.922011 16 6 0 1.059364 7.519484 4.584742 17 6 0 0.115832 8.375100 4.148220 18 6 0 0.349408 9.806009 4.257528 19 6 0 1.638415 10.186044 4.202698 20 6 0 2.662349 9.349274 4.360347 21 6 0 3.065443 7.582014 6.293753 22 6 0 2.282534 6.923132 7.359858 23 6 0 0.985061 5.532075 8.862323 24 6 0 1.313393 6.768408 9.347567 25 6 0 0.950688 7.317984 10.667575 26 6 0 0.329419 6.523574 11.640446 27 6 0 -0.014589 7.054580 12.873251 28 6 0 0.265991 8.398102 13.149955 29 6 0 0.891158 9.200916 12.189858 30 6 0 1.229456 8.659377 10.958736 31 6 0 -0.087897 8.953620 14.428323 32 1 0 4.216130 5.648164 0.406214 33 1 0 6.011119 8.812962 2.439991 34 1 0 0.827451 6.468529 4.705249 35 1 0 -0.477381 10.443527 4.565372 36 1 0 3.693243 8.374099 6.689692 37 1 0 0.411161 4.748268 9.334488 38 1 0 0.117466 5.478727 11.441364 39 1 0 -0.494610 6.436512 13.623439 40 1 0 1.106673 10.240161 12.411392 41 1 0 1.713321 9.271443 10.207027 42 1 0 5.320179 8.149260 4.822506 43 1 0 5.578049 6.392561 4.956298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127747 0.000000 3 F 5.946431 5.277991 0.000000 4 O 2.826999 4.930445 4.195706 0.000000 5 H 3.701810 5.062931 4.278849 0.977932 0.000000 6 N 7.611594 7.022964 3.892615 4.852676 4.163896 7 N 5.593737 5.957468 3.874001 2.772328 1.975337 8 N 5.646558 6.176331 2.861605 2.970613 2.555109 9 N 2.567143 5.634111 5.378444 4.193245 5.145056 10 N 9.353087 11.739695 12.348749 11.737670 12.702111 11 C 6.847900 6.485831 4.320875 4.050253 3.207989 12 C 6.915914 6.809381 2.893673 4.278798 3.812728 13 C 4.690465 6.138968 2.742331 2.421626 2.517366 14 C 3.350098 4.911621 2.962164 1.379442 1.911896 15 C 3.673685 3.695939 2.421526 2.480149 2.914410 16 C 3.531376 2.338356 3.596065 2.805104 3.122451 17 C 4.633702 1.341475 3.983952 4.130109 4.337435 18 C 5.564358 2.407507 3.567238 5.047039 5.296148 19 C 5.766079 3.570406 2.346286 4.839518 5.068758 20 C 5.092670 4.064396 1.349499 3.786783 4.024859 21 C 2.868184 4.863623 3.271191 2.399817 3.204938 22 C 1.743842 5.001656 4.693303 2.898243 3.850509 23 C 1.714255 5.959270 7.075318 4.494018 5.399681 24 C 2.543380 6.138814 6.690630 4.927724 5.886104 25 C 3.989075 7.167269 7.754839 6.383601 7.345588 26 C 4.701287 8.065896 9.090359 7.343427 8.292136 27 C 6.077431 9.150426 10.142793 8.678906 9.634457 28 C 6.764095 9.430048 10.036851 9.153037 10.117115 29 C 6.301645 8.686155 8.853561 8.413895 9.368673 30 C 4.985231 7.535804 7.631968 7.028702 7.982175 31 C 8.197728 10.693260 11.302285 10.584110 11.548467 32 H 7.360169 6.738888 5.279081 4.630367 3.695598 33 H 7.417530 7.311968 2.681633 4.964214 4.653015 34 H 2.934837 2.588892 4.472312 2.436834 2.758665 35 H 6.173354 2.683119 4.499247 6.012229 6.312873 36 H 3.746031 5.608855 3.088044 3.329357 4.065824 37 H 2.444981 6.542024 8.104419 5.261915 6.109644 38 H 4.422632 8.091888 9.417746 7.191945 8.108463 39 H 6.775681 9.925302 11.156952 9.470560 10.413576 40 H 7.129390 9.154687 9.004813 9.037172 9.974852 41 H 4.921697 7.098899 6.709299 6.585205 7.511246 42 H 5.273821 6.513178 2.260234 3.356490 3.552821 43 H 4.718884 6.960423 3.799045 2.588047 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616562 6.142314 0.000000 10 N 15.685360 14.231599 13.667621 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815405 15.418387 12 C 1.321871 2.198724 1.341240 7.191552 14.597064 13 C 3.609427 2.431935 1.454778 4.897528 12.343160 14 C 4.488324 2.867614 2.438336 3.775515 11.377343 15 C 4.920704 3.702467 3.267607 3.605467 10.987199 16 C 5.561557 4.195193 4.197736 4.017280 11.127083 17 C 6.137023 5.131242 5.121695 4.814088 11.366407 18 C 6.382984 5.788957 5.479130 5.081144 11.230740 19 C 5.594188 5.257336 4.679328 5.042634 11.460223 20 C 4.696089 4.176242 3.468332 4.537832 11.505057 21 C 5.778297 4.326988 3.755866 2.409768 9.955303 22 C 7.086852 5.391584 5.042477 1.300380 8.874982 23 C 9.194616 7.252168 7.177536 2.308080 7.765980 24 C 9.303398 7.563172 7.249565 1.377761 6.863453 25 C 10.631010 8.975589 8.576602 2.459708 5.388455 26 C 11.808596 10.034604 9.740147 3.741294 4.831502 27 C 13.043611 11.336924 10.975900 4.879891 3.508956 28 C 13.217003 11.684072 11.179743 5.072739 2.596025 29 C 12.186434 10.799171 10.191805 4.226265 3.509488 30 C 10.858132 9.424822 8.850838 2.840431 4.833000 31 C 14.578867 13.092922 12.552490 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570258 16.176797 33 H 2.152620 3.226325 2.129031 7.332841 14.510741 34 H 5.896209 4.207678 4.476578 4.108969 11.209569 35 H 7.424192 6.873159 6.558883 5.486177 10.942609 36 H 6.020606 4.873118 4.030344 2.567506 9.719333 37 H 10.054171 8.029591 8.069869 3.351359 7.730138 38 H 11.848002 9.945565 9.786051 4.095839 5.635114 39 H 13.955083 12.176415 11.879912 5.845405 3.488080 40 H 12.507358 11.277462 10.570530 4.860667 3.489044 41 H 10.080374 8.798082 8.124251 2.466776 5.651412 42 H 3.931694 3.305278 2.069824 4.942948 12.127845 43 H 4.146698 2.794001 2.086119 5.117225 12.439562 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060387 3.622112 1.516442 0.000000 15 C 4.639602 4.124000 2.681372 1.558979 0.000000 16 C 5.038942 5.058928 3.891800 2.586689 1.482521 17 C 5.741082 5.744808 4.982676 3.820428 2.455131 18 C 6.290723 5.863789 5.295755 4.364615 2.818145 19 C 5.728243 4.914947 4.479238 3.863548 2.420392 20 C 4.797779 3.855397 3.152173 2.664904 1.472724 21 C 5.476502 4.791347 2.596610 1.470540 1.576498 22 C 6.613607 6.176329 3.880152 2.616507 2.672597 23 C 8.507810 8.406008 6.081572 4.784517 4.870062 24 C 8.800167 8.378472 6.033396 4.829403 4.727107 25 C 10.200048 9.648547 7.311278 6.184447 5.969997 26 C 11.284430 10.870016 8.488978 7.328766 7.190656 27 C 12.577295 12.062429 9.693868 8.580498 8.369485 28 C 12.886586 12.165949 9.871588 8.846075 8.513326 29 C 11.959512 11.097364 8.888217 7.934194 7.521168 30 C 10.593862 9.792722 7.559978 6.563200 6.186598 31 C 14.286229 13.505078 11.233779 10.244268 9.875981 32 H 1.080321 3.136817 4.463653 4.876412 5.404437 33 H 3.152183 1.080358 2.873085 4.069451 4.440958 34 H 5.143196 5.496492 4.171192 2.767089 2.224958 35 H 7.355696 6.912059 6.324330 5.354476 3.798217 36 H 5.945239 4.882837 2.758696 2.182528 2.210378 37 H 9.280297 9.329205 7.024292 5.723892 5.842382 38 H 11.211065 10.983536 8.586074 7.380676 7.361942 39 H 13.430252 13.002546 10.608892 9.474827 9.309621 40 H 12.390283 11.378782 9.275669 8.418268 7.923445 41 H 9.917784 8.981341 6.849049 5.938972 5.478828 42 H 4.144757 2.665352 1.087123 2.177079 2.908139 43 H 3.900247 3.168016 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453962 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636093 3.732627 4.058228 3.631790 2.650237 22 C 3.090801 4.137321 4.655363 4.585754 3.876531 23 C 4.717310 5.573250 6.314641 6.618036 6.136130 24 C 4.828369 5.572147 6.005396 6.185107 5.775198 25 C 6.087140 6.657062 6.902210 7.105869 6.843760 26 C 7.162934 7.720571 8.079744 8.393286 8.150276 27 C 8.370716 8.825358 9.051714 9.365734 9.214182 28 C 8.646634 9.003016 9.003578 9.226792 9.159938 29 C 7.790590 8.121025 7.973800 8.082301 8.028722 30 C 6.477352 6.906815 6.855322 6.938444 6.787332 31 C 10.013443 10.298384 10.215815 10.443296 10.444354 32 H 5.561214 6.184758 6.860891 6.453701 5.634502 33 H 5.549137 6.153387 6.028644 4.910502 3.897391 34 H 1.082964 2.109905 3.401139 3.837986 3.432855 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388274 4.375731 3.700082 2.727556 37 H 5.537138 6.335496 7.166595 7.576994 7.139971 38 H 7.215617 7.847225 8.389676 8.767577 8.461582 39 H 9.235026 9.690745 9.989302 10.361426 10.210556 40 H 8.286179 8.528788 8.200453 8.226077 8.248221 41 H 5.925125 6.329656 6.127198 6.074049 5.923714 42 H 4.313664 5.252703 5.269969 4.253003 2.952573 43 H 4.671887 5.866794 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098627 4.722048 3.021739 2.507079 1.401264 27 C 7.283857 5.974241 4.405095 3.778343 2.422013 28 C 7.450532 6.306124 5.207202 4.267448 2.792431 29 C 6.489408 5.518435 4.953958 3.764837 2.422049 30 C 5.127731 4.132244 3.772889 2.485694 1.400650 31 C 8.831539 7.726902 6.621069 5.705511 4.230506 32 H 6.302934 7.329222 9.053124 9.467239 10.897107 33 H 5.004371 6.455919 8.790439 8.600200 9.774255 34 H 2.961722 3.061189 4.264159 4.677304 6.023794 35 H 4.871053 5.274415 6.687666 6.291482 7.003233 36 H 1.085495 2.131790 4.486834 3.912318 4.945761 37 H 4.931673 3.482993 1.080119 2.212501 2.944767 38 H 6.293829 4.840715 2.721584 2.734503 2.162378 39 H 8.228635 6.868899 5.067115 4.654257 3.406319 40 H 6.951836 6.156568 5.897182 4.634957 3.406515 41 H 4.471702 3.734292 4.039983 2.676527 2.147024 42 H 2.751395 4.143529 6.477888 6.199779 7.344952 43 H 3.084927 4.113274 6.090403 6.132845 7.408614 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919766 13.240241 13.622359 12.748794 11.372921 33 H 11.053117 12.175959 12.160671 11.019275 9.770205 34 H 6.953274 8.232177 8.680526 7.968021 6.638337 35 H 8.128569 8.984430 8.856151 7.845366 6.853582 36 H 6.264960 7.329772 7.313114 6.227932 4.937243 37 H 2.911329 4.245372 5.282059 5.311272 4.313301 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604351 9.719700 9.744391 8.660259 7.392399 43 H 8.499595 9.715658 9.968759 9.065219 7.750998 31 32 33 34 35 31 C 0.000000 32 H 15.035631 0.000000 33 H 13.451316 4.168234 0.000000 34 H 10.077286 5.535146 6.123574 0.000000 35 H 9.982450 7.894500 7.019730 4.186019 0.000000 36 H 8.632455 6.869223 4.860566 3.972653 5.117555 37 H 6.624289 9.746880 9.768079 4.956052 7.481306 38 H 4.586827 11.772947 11.263969 6.845366 8.501902 39 H 2.673777 14.053739 13.154525 9.015707 9.904798 40 H 2.673985 13.224199 11.203541 8.584160 8.006910 41 H 4.600515 10.744679 8.888652 6.237840 6.164513 42 H 11.052873 5.194039 2.567932 4.798250 6.240310 43 H 11.330543 4.807517 3.518194 4.757833 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614209 2.249167 0.000000 39 H 8.328818 4.697413 2.460374 0.000000 40 H 6.550602 6.333401 4.958905 4.301268 0.000000 41 H 4.134848 4.787072 4.295933 4.958191 2.483075 42 H 2.486736 7.484865 8.832285 10.686520 8.928421 43 H 3.237844 6.969145 8.526966 10.582932 9.506611 41 42 43 41 H 0.000000 42 H 6.577370 0.000000 43 H 7.127007 1.780559 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): 0.3272151 0.0637436 0.0618388 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 2865.8960251267 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000030 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2302 1640. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1786 1277. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000044 -0.000000114 -0.000001075 2 9 -0.000000119 0.000001484 0.000000349 3 9 -0.000000118 0.000001377 0.000000836 4 8 -0.000000080 0.000000804 -0.000000923 5 1 -0.000000245 0.000001366 -0.000001080 6 7 -0.000000285 0.000002629 -0.000000188 7 7 -0.000000369 0.000002051 -0.000000706 8 7 -0.000000321 0.000001559 -0.000000570 9 7 0.000000061 -0.000000652 0.000000027 10 7 0.000000444 -0.000003903 0.000000966 11 6 -0.000000279 0.000002737 -0.000000777 12 6 -0.000000152 0.000002218 0.000000066 13 6 -0.000000030 0.000001055 -0.000000298 14 6 -0.000000130 0.000000797 -0.000000327 15 6 -0.000000225 0.000001072 0.000000155 16 6 -0.000000077 0.000001032 -0.000000006 17 6 -0.000000128 0.000001525 0.000000433 18 6 -0.000000142 0.000001147 0.000001163 19 6 -0.000000139 0.000001228 0.000001263 20 6 -0.000000038 0.000001197 0.000000734 21 6 0.000000055 0.000000204 0.000000032 22 6 -0.000000056 -0.000000324 -0.000000351 23 6 0.000000067 -0.000000919 -0.000000788 24 6 0.000000128 -0.000001125 -0.000000471 25 6 0.000000203 -0.000001704 -0.000000058 26 6 0.000000188 -0.000002197 -0.000000298 27 6 0.000000298 -0.000002751 -0.000000179 28 6 0.000000310 -0.000002827 0.000000503 29 6 0.000000301 -0.000002452 0.000000815 30 6 0.000000253 -0.000001786 0.000000548 31 6 0.000000477 -0.000003473 0.000000717 32 1 -0.000000417 0.000002976 -0.000000996 33 1 -0.000000187 0.000001982 0.000000348 34 1 -0.000000160 0.000001041 -0.000000433 35 1 -0.000000034 0.000001141 0.000001437 36 1 0.000000013 0.000000090 0.000000259 37 1 0.000000066 -0.000001085 -0.000001260 38 1 0.000000196 -0.000002063 -0.000000893 39 1 0.000000323 -0.000003058 -0.000000407 40 1 0.000000331 -0.000002525 0.000001273 41 1 0.000000196 -0.000001528 0.000000811 42 1 -0.000000065 0.000000918 0.000000081 43 1 -0.000000157 0.000000854 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003903 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000047 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 29 95 DE= 5.41D-11 DEPred=-3.35D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00038 0.00199 0.00255 0.00674 0.00883 Eigenvalues --- 0.01174 0.01422 0.01565 0.01637 0.01796 Eigenvalues --- 0.01833 0.01894 0.01947 0.02075 0.02085 Eigenvalues --- 0.02112 0.02146 0.02153 0.02182 0.02188 Eigenvalues --- 0.02201 0.02208 0.02239 0.02252 0.02397 Eigenvalues --- 0.02519 0.02526 0.02582 0.02589 0.02765 Eigenvalues --- 0.02995 0.03661 0.04575 0.05301 0.05720 Eigenvalues --- 0.05877 0.05980 0.06711 0.06869 0.07495 Eigenvalues --- 0.08165 0.08432 0.09139 0.10209 0.12489 Eigenvalues --- 0.13121 0.14198 0.15102 0.15822 0.15931 Eigenvalues --- 0.15990 0.15998 0.16006 0.16015 0.16079 Eigenvalues --- 0.16348 0.16990 0.19163 0.19936 0.21043 Eigenvalues --- 0.22011 0.22289 0.22694 0.22876 0.23887 Eigenvalues --- 0.24036 0.24329 0.24550 0.24809 0.24982 Eigenvalues --- 0.25226 0.25931 0.26322 0.27873 0.28855 Eigenvalues --- 0.29831 0.30283 0.30631 0.32463 0.32795 Eigenvalues --- 0.33396 0.33775 0.34364 0.34710 0.34970 Eigenvalues --- 0.35065 0.35274 0.35326 0.35383 0.35432 Eigenvalues --- 0.35440 0.35487 0.35566 0.35726 0.35960 Eigenvalues --- 0.36163 0.36620 0.39443 0.40523 0.42508 Eigenvalues --- 0.42657 0.44299 0.45761 0.45903 0.46281 Eigenvalues --- 0.46553 0.47662 0.47908 0.49012 0.50126 Eigenvalues --- 0.51008 0.51858 0.52060 0.52561 0.54081 Eigenvalues --- 0.54702 0.56134 0.56882 0.58492 0.61306 Eigenvalues --- 0.64470 0.68556 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.07468343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.84563728D-04 Quartic linear search produced a step of -0.86032. Iteration 1 RMS(Cart)= 0.00009344 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 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 -0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 -0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 0.00000 2.04158 R18 2.86566 0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 0.00000 -0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 0.00000 -0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 -0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 0.00000 0.00000 0.00000 2.51659 R32 2.79248 -0.00000 0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09725 A7 2.27403 -0.00000 -0.00000 -0.00000 -0.00000 2.27402 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99894 0.00000 -0.00000 0.00000 -0.00000 1.99894 A10 2.15931 0.00000 0.00000 0.00000 0.00000 2.15931 A11 2.12493 -0.00000 -0.00000 -0.00000 -0.00000 2.12493 A12 1.92450 -0.00000 -0.00000 -0.00000 -0.00000 1.92450 A13 2.21673 0.00000 -0.00000 -0.00000 -0.00000 2.21673 A14 2.14194 0.00000 0.00000 0.00000 0.00000 2.14194 A15 1.92480 -0.00000 -0.00000 0.00000 -0.00000 1.92480 A16 1.88779 -0.00000 -0.00000 -0.00000 -0.00000 1.88779 A17 1.90382 0.00000 0.00000 -0.00000 0.00000 1.90383 A18 1.96234 0.00000 0.00000 -0.00000 -0.00000 1.96234 A19 1.87363 -0.00000 -0.00000 0.00000 0.00000 1.87363 A20 1.91090 -0.00000 0.00000 0.00000 0.00000 1.91090 A21 1.97927 -0.00000 -0.00000 0.00000 -0.00000 1.97927 A22 2.00717 -0.00000 0.00000 -0.00000 0.00000 2.00717 A23 2.00148 -0.00000 0.00000 -0.00000 0.00000 2.00148 A24 2.11792 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00504 D95 -0.00549 -0.00000 -0.00000 -0.00001 -0.00001 -0.00549 D96 3.13748 0.00000 -0.00000 -0.00001 -0.00001 3.13748 D97 -0.00358 -0.00000 -0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D99 3.12955 0.00000 -0.00000 -0.00001 -0.00002 3.12954 D100 -0.00786 0.00000 -0.00000 -0.00001 -0.00001 -0.00787 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14058 -0.00000 -0.00000 0.00000 0.00000 -3.14058 D103 3.13611 0.00000 -0.00000 -0.00001 -0.00001 3.13610 D104 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13958 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000000 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=-4.738174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618023 5.312618 7.284399 2 9 0 -1.113977 7.942223 3.832556 3 9 0 3.890654 9.618368 3.870357 4 8 0 3.106171 5.627727 4.901532 5 1 0 3.255385 5.388008 3.965251 6 7 0 5.272954 7.439803 0.955648 7 7 0 4.363225 6.039322 2.465100 8 7 0 4.956405 7.080612 3.087608 9 7 0 2.048730 7.544105 8.478210 10 7 0 -0.372885 9.400863 15.457692 11 6 0 4.576209 6.301025 1.188007 12 6 0 5.490200 7.904663 2.173864 13 6 0 4.935418 7.172694 4.539317 14 6 0 3.532476 6.929887 5.061231 15 6 0 2.417088 8.010139 4.922018 16 6 0 1.059371 7.519512 4.584739 17 6 0 0.115858 8.375146 4.148210 18 6 0 0.349458 9.806049 4.257521 19 6 0 1.638472 10.186063 4.202703 20 6 0 2.662390 9.349275 4.360360 21 6 0 3.065447 7.581996 6.293758 22 6 0 2.282522 6.923125 7.359857 23 6 0 0.985023 5.532083 8.862315 24 6 0 1.313379 6.768407 9.347565 25 6 0 0.950681 7.317983 10.667575 26 6 0 0.329567 6.523526 11.640507 27 6 0 -0.014443 7.054533 12.873312 28 6 0 0.265983 8.398099 13.149954 29 6 0 0.891000 9.200958 12.189797 30 6 0 1.229300 8.659419 10.958675 31 6 0 -0.087905 8.953617 14.428322 32 1 0 4.216057 5.648224 0.406192 33 1 0 6.011207 8.812894 2.440025 34 1 0 0.827438 6.468562 4.705245 35 1 0 -0.477322 10.443582 4.565358 36 1 0 3.693262 8.374067 6.689701 37 1 0 0.411096 4.748290 9.334472 38 1 0 0.117748 5.478642 11.441476 39 1 0 -0.494342 6.436429 13.623548 40 1 0 1.106399 10.240237 12.411285 41 1 0 1.713051 9.271519 10.206920 42 1 0 5.320199 8.149205 4.822523 43 1 0 5.578031 6.392499 4.956291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127754 0.000000 3 F 5.946428 5.277994 0.000000 4 O 2.827000 4.930441 4.195706 0.000000 5 H 3.701807 5.062899 4.278845 0.977932 0.000000 6 N 7.611605 7.022957 3.892612 4.852687 4.163912 7 N 5.593735 5.957408 3.873969 2.772327 1.975341 8 N 5.646561 6.176315 2.861595 2.970617 2.555120 9 N 2.567143 5.634121 5.378435 4.193246 5.145053 10 N 9.353084 11.739703 12.348741 11.737670 12.702108 11 C 6.847905 6.485783 4.320850 4.050260 3.207999 12 C 6.915924 6.809392 2.893686 4.278809 3.812744 13 C 4.690465 6.138963 2.742327 2.421626 2.517373 14 C 3.350099 4.911618 2.962162 1.379442 1.911894 15 C 3.673686 3.695938 2.421526 2.480150 2.914398 16 C 3.531379 2.338355 3.596067 2.805102 3.122427 17 C 4.633709 1.341475 3.983954 4.130106 4.337406 18 C 5.564366 2.407507 3.567238 5.047038 5.296123 19 C 5.766085 3.570407 2.346286 4.839518 5.068740 20 C 5.092671 4.064397 1.349499 3.786783 4.024846 21 C 2.868184 4.863626 3.271185 2.399817 3.204934 22 C 1.743842 5.001662 4.693297 2.898244 3.850506 23 C 1.714256 5.959283 7.075313 4.494020 5.399679 24 C 2.543380 6.138829 6.690622 4.927724 5.886101 25 C 3.989074 7.167285 7.754830 6.383601 7.345584 26 C 4.701287 8.066016 9.090359 7.343417 8.292127 27 C 6.077430 9.150531 10.142792 8.678898 9.634449 28 C 6.764091 9.430059 10.036842 9.153037 10.117110 29 C 6.301641 8.686071 8.853544 8.413903 9.368674 30 C 4.985227 7.535708 7.631949 7.028712 7.982176 31 C 8.197725 10.693269 11.302276 10.584110 11.548463 32 H 7.360172 6.738818 5.279050 4.630372 3.695606 33 H 7.417544 7.312009 2.681676 4.964227 4.653033 34 H 2.934836 2.588890 4.472316 2.436833 2.758644 35 H 6.173365 2.683119 4.499247 6.012228 6.312848 36 H 3.746031 5.608861 3.088033 3.329356 4.065822 37 H 2.444983 6.542028 8.104414 5.261919 6.109644 38 H 4.422632 8.092097 9.417748 7.191923 8.108447 39 H 6.775681 9.925467 11.156956 9.470547 10.413565 40 H 7.129386 9.154535 9.004790 9.037186 9.974855 41 H 4.921692 7.098707 6.709269 6.585222 7.511250 42 H 5.273819 6.513179 2.260234 3.356489 3.552827 43 H 4.718886 6.960416 3.799043 2.588043 2.717691 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185075 6.616551 6.142312 0.000000 10 N 15.685361 14.231589 13.667621 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815399 15.418379 12 C 1.321871 2.198724 1.341240 7.191557 14.597070 13 C 3.609427 2.431936 1.454778 4.897529 12.343165 14 C 4.488329 2.867603 2.438336 3.775515 11.377344 15 C 4.920706 3.702433 3.267600 3.605465 10.987197 16 C 5.561560 4.195150 4.197727 4.017282 11.127081 17 C 6.137016 5.131185 5.121679 4.814097 11.366413 18 C 6.382970 5.788897 5.479112 5.081155 11.230751 19 C 5.594174 5.257281 4.679310 5.042640 11.460229 20 C 4.696083 4.176199 3.468318 4.537831 11.505057 21 C 5.778298 4.326973 3.755863 2.409768 9.955304 22 C 7.086857 5.391575 5.042476 1.300380 8.874982 23 C 9.194625 7.252165 7.177538 2.308081 7.765975 24 C 9.303401 7.563164 7.249564 1.377761 6.863451 25 C 10.631012 8.975580 8.576601 2.459708 5.388454 26 C 11.808593 10.034587 9.740126 3.741286 4.831501 27 C 13.043608 11.336909 10.975883 4.879885 3.508955 28 C 13.217004 11.684062 11.179742 5.072739 2.596025 29 C 12.186439 10.799167 10.191822 4.226272 3.509488 30 C 10.858138 9.424819 8.850856 2.840440 4.833000 31 C 14.578868 13.092912 12.552490 6.477327 1.157949 32 H 2.151439 2.100885 3.128872 8.570248 16.176783 33 H 2.152619 3.226325 2.129031 7.332854 14.510755 34 H 5.896220 4.207646 4.476575 4.108967 11.209561 35 H 7.424175 6.873098 6.558864 5.486193 10.942627 36 H 6.020602 4.873104 4.030339 2.567506 9.719337 37 H 10.054184 8.029593 8.069874 3.351359 7.730128 38 H 11.847991 9.945539 9.786011 4.095823 5.635116 39 H 13.955077 12.176396 11.879885 5.845397 3.488080 40 H 12.507367 11.277464 10.570559 4.860678 3.489044 41 H 10.080384 8.798085 8.124286 2.466795 5.651412 42 H 3.931693 3.305276 2.069823 4.942945 12.127847 43 H 4.146694 2.794015 2.086120 5.117233 12.439577 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060383 3.622121 1.516442 0.000000 15 C 4.639581 4.124014 2.681373 1.558979 0.000000 16 C 5.038913 5.058943 3.891797 2.586687 1.482520 17 C 5.741037 5.744819 4.982671 3.820427 2.455131 18 C 6.290670 5.863797 5.295752 4.364615 2.818145 19 C 5.728194 4.914955 4.479236 3.863549 2.420393 20 C 4.797744 3.855408 3.152171 2.664903 1.472724 21 C 5.476493 4.791353 2.596610 1.470540 1.576498 22 C 6.613602 6.176337 3.880153 2.616508 2.672596 23 C 8.507813 8.406017 6.081573 4.784517 4.870063 24 C 8.800164 8.378478 6.033395 4.829402 4.727107 25 C 10.200042 9.648552 7.311278 6.184447 5.969997 26 C 11.284424 10.870004 8.488945 7.328753 7.190679 27 C 12.577289 12.062420 9.693841 8.580488 8.369504 28 C 12.886579 12.165955 9.871590 8.846076 8.513324 29 C 11.959504 11.097383 8.888251 7.934205 7.521144 30 C 10.593855 9.792743 7.560015 6.563212 6.186569 31 C 14.286222 13.505084 11.233783 10.244268 9.875979 32 H 1.080321 3.136817 4.463654 4.876405 5.404407 33 H 3.152183 1.080358 2.873083 4.069466 4.440991 34 H 5.143182 5.496510 4.171191 2.767088 2.224958 35 H 7.355641 6.912067 6.324329 5.354477 3.798218 36 H 5.945228 4.882838 2.758696 2.182527 2.210378 37 H 9.280304 9.329217 7.024296 5.723894 5.842381 38 H 11.211057 10.983507 8.586009 7.380650 7.361982 39 H 13.430246 13.002527 10.608847 9.474811 9.309652 40 H 12.390275 11.378813 9.275725 8.418287 7.923406 41 H 9.917777 8.981377 6.849120 5.938995 5.478772 42 H 4.144755 2.665351 1.087123 2.177079 2.908142 43 H 3.900254 3.168005 1.093400 2.117568 3.550985 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636094 3.732631 4.058234 3.631795 2.650237 22 C 3.090802 4.137327 4.655371 4.585760 3.876530 23 C 4.717314 5.573261 6.314654 6.618044 6.136131 24 C 4.828373 5.572159 6.005410 6.185116 5.775199 25 C 6.087144 6.657075 6.902227 7.105879 6.843761 26 C 7.162993 7.720666 8.079841 8.393351 8.150305 27 C 8.370765 8.825440 9.051801 9.365792 9.214208 28 C 8.646634 9.003024 9.003591 9.226799 9.159938 29 C 7.790539 8.120956 7.973732 8.082253 8.028692 30 C 6.477293 6.906736 6.855243 6.938388 6.787298 31 C 10.013442 10.298390 10.215827 10.443303 10.444354 32 H 5.561173 6.184693 6.860819 6.453637 5.634456 33 H 5.549173 6.153427 6.028686 4.910544 3.897431 34 H 1.082964 2.109904 3.401138 3.837987 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478291 4.388280 4.375740 3.700088 2.727556 37 H 5.537138 6.335500 7.166600 7.576997 7.139970 38 H 7.215721 7.847385 8.389836 8.767682 8.461631 39 H 9.235105 9.690872 9.989435 10.361514 10.210597 40 H 8.286094 8.528665 8.200325 8.225986 8.248170 41 H 5.925010 6.329493 6.127027 6.073926 5.923644 42 H 4.313665 5.252705 5.269974 4.253008 2.952577 43 H 4.671884 5.866789 6.283198 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613503 2.216790 1.368130 0.000000 25 C 4.865410 3.587578 2.539602 1.475131 0.000000 26 C 6.098616 4.722042 3.021743 2.507078 1.401264 27 C 7.283849 5.974236 4.405097 3.778342 2.422012 28 C 7.450532 6.306123 5.207198 4.267446 2.792430 29 C 6.489416 5.518439 4.953949 3.764836 2.422048 30 C 5.127741 4.132250 3.772881 2.485694 1.400650 31 C 8.831540 7.726902 6.621065 5.705509 4.230505 32 H 6.302921 7.329214 9.053125 9.467232 10.897098 33 H 5.004386 6.455933 8.790453 8.600211 9.774266 34 H 2.961721 3.061186 4.264159 4.677304 6.023793 35 H 4.871062 5.274427 6.687683 6.291503 7.003257 36 H 1.085495 2.131790 4.486834 3.912317 4.945760 37 H 4.931674 3.482994 1.080119 2.212500 2.944764 38 H 6.293808 4.840701 2.721597 2.734500 2.162376 39 H 8.228624 6.868892 5.067120 4.654256 3.406318 40 H 6.951852 6.156575 5.897171 4.634957 3.406514 41 H 4.471722 3.734303 4.039971 2.676527 2.147025 42 H 2.751394 4.143527 6.477885 6.199775 7.344948 43 H 3.084931 4.113280 6.090407 6.132850 7.408620 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790263 2.427789 1.398974 0.000000 30 C 2.415875 2.790769 2.407897 1.386856 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919765 13.240238 13.622347 12.748775 11.372902 33 H 11.053105 12.175951 12.160684 11.019309 9.770241 34 H 6.953327 8.232219 8.680521 7.967969 6.638278 35 H 8.128692 8.984542 8.856172 7.845284 6.853488 36 H 6.264936 7.329753 7.313117 6.227959 4.937274 37 H 2.911341 4.245377 5.282051 5.311255 4.313285 38 H 1.084557 2.133321 3.385867 3.874731 3.403820 39 H 2.149154 1.084071 2.156510 3.408436 3.874813 40 H 3.874468 3.408587 2.155320 1.084230 2.150387 41 H 3.394210 3.874133 3.393864 2.147684 1.083428 42 H 8.604310 9.719666 9.744390 8.660295 7.392438 43 H 8.499546 9.715619 9.968770 9.065280 7.751064 31 32 33 34 35 31 C 0.000000 32 H 15.035619 0.000000 33 H 13.451329 4.168234 0.000000 34 H 10.077280 5.535120 6.123609 0.000000 35 H 9.982469 7.894424 7.019772 4.186018 0.000000 36 H 8.632459 6.869208 4.860576 3.972652 5.117567 37 H 6.624279 9.746886 9.768094 4.956048 7.481315 38 H 4.586828 11.772951 11.263935 6.845465 8.502101 39 H 2.673777 14.053741 13.154504 9.015779 9.904967 40 H 2.673984 13.224175 11.203592 8.584078 8.006752 41 H 4.600515 10.744653 8.888710 6.237732 6.164308 42 H 11.052874 5.194036 2.567932 4.798252 6.240316 43 H 11.330557 4.807527 3.518175 4.757830 7.295985 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614162 2.249207 0.000000 39 H 8.328788 4.697426 2.460376 0.000000 40 H 6.550646 6.333380 4.958906 4.301268 0.000000 41 H 4.134910 4.787050 4.295932 4.958192 2.483075 42 H 2.486733 7.484865 8.832210 10.686465 8.928484 43 H 3.237851 6.969154 8.526866 10.582863 9.506708 41 42 43 41 H 0.000000 42 H 6.577449 0.000000 43 H 7.127126 1.780559 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): 0.3272158 0.0637436 0.0618387 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 2865.8966250692 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000183 0.000131 -0.000087 Rot= 1.000000 -0.000003 0.000001 0.000007 Ang= -0.00 deg. B after Tr= -0.000096 0.000075 -0.000050 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1794 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2345 1826. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 5 cycles NFock= 5 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 -0.000000083 -0.000000190 -0.000001074 2 9 -0.000000129 0.000001510 0.000000341 3 9 -0.000000103 0.000001391 0.000000818 4 8 -0.000000240 0.000000974 -0.000001071 5 1 -0.000000113 0.000001351 -0.000000985 6 7 -0.000000266 0.000002706 -0.000000250 7 7 -0.000000245 0.000001936 -0.000000846 8 7 -0.000000183 0.000001691 -0.000000361 9 7 0.000000012 -0.000000728 0.000000071 10 7 0.000000459 -0.000003895 0.000000978 11 6 -0.000000334 0.000002660 -0.000000696 12 6 -0.000000295 0.000002155 -0.000000092 13 6 -0.000000128 0.000001089 -0.000000315 14 6 -0.000000114 0.000000694 -0.000000392 15 6 -0.000000043 0.000000957 0.000000168 16 6 -0.000000133 0.000001098 0.000000037 17 6 -0.000000146 0.000001312 0.000000484 18 6 -0.000000033 0.000001305 0.000001154 19 6 -0.000000128 0.000001276 0.000001242 20 6 -0.000000125 0.000001160 0.000000770 21 6 -0.000000045 0.000000337 -0.000000050 22 6 0.000000051 -0.000000277 -0.000000287 23 6 0.000000162 -0.000000855 -0.000000833 24 6 0.000000093 -0.000001081 -0.000000338 25 6 0.000000219 -0.000001717 -0.000000092 26 6 0.000000237 -0.000002132 -0.000000471 27 6 0.000000275 -0.000002841 -0.000000160 28 6 0.000000339 -0.000002841 0.000000443 29 6 0.000000364 -0.000002376 0.000000745 30 6 0.000000269 -0.000001951 0.000000535 31 6 0.000000416 -0.000003430 0.000000871 32 1 -0.000000408 0.000002994 -0.000001003 33 1 -0.000000203 0.000001985 0.000000381 34 1 -0.000000141 0.000001031 -0.000000470 35 1 -0.000000072 0.000001135 0.000001450 36 1 -0.000000038 0.000000122 0.000000299 37 1 0.000000074 -0.000001091 -0.000001242 38 1 0.000000147 -0.000002040 -0.000000877 39 1 0.000000286 -0.000003057 -0.000000394 40 1 0.000000352 -0.000002523 0.000001305 41 1 0.000000212 -0.000001529 0.000000831 42 1 -0.000000025 0.000000882 0.000000080 43 1 -0.000000197 0.000000801 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003895 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 0.000000171 RMS 0.000000038 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 29 96 DE= 5.00D-11 DEPred=-4.74D-12 R=-1.06D+01 Trust test=-1.06D+01 RLast= 3.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00052 0.00194 0.00275 0.00652 0.00891 Eigenvalues --- 0.01149 0.01428 0.01565 0.01652 0.01793 Eigenvalues --- 0.01829 0.01895 0.01945 0.02078 0.02085 Eigenvalues --- 0.02114 0.02146 0.02153 0.02183 0.02198 Eigenvalues --- 0.02208 0.02210 0.02240 0.02252 0.02390 Eigenvalues --- 0.02520 0.02531 0.02581 0.02588 0.02739 Eigenvalues --- 0.02981 0.03666 0.04568 0.05327 0.05719 Eigenvalues --- 0.05881 0.06000 0.06710 0.06894 0.07503 Eigenvalues --- 0.08219 0.08457 0.09145 0.10313 0.12571 Eigenvalues --- 0.13053 0.14231 0.15132 0.15828 0.15929 Eigenvalues --- 0.15990 0.15998 0.16005 0.16013 0.16080 Eigenvalues --- 0.16364 0.17025 0.19195 0.19993 0.21024 Eigenvalues --- 0.22010 0.22214 0.22719 0.22878 0.23875 Eigenvalues --- 0.24033 0.24337 0.24564 0.24806 0.24980 Eigenvalues --- 0.25187 0.25930 0.26354 0.27833 0.28863 Eigenvalues --- 0.29846 0.30395 0.30693 0.32469 0.32780 Eigenvalues --- 0.33382 0.33712 0.34363 0.34625 0.34971 Eigenvalues --- 0.35055 0.35275 0.35327 0.35381 0.35432 Eigenvalues --- 0.35434 0.35481 0.35569 0.35729 0.35961 Eigenvalues --- 0.36164 0.36497 0.39493 0.40531 0.42509 Eigenvalues --- 0.42717 0.44301 0.45797 0.45950 0.46447 Eigenvalues --- 0.46554 0.47790 0.47953 0.49126 0.50207 Eigenvalues --- 0.51057 0.51812 0.52078 0.52673 0.54095 Eigenvalues --- 0.54769 0.56210 0.56883 0.58479 0.61285 Eigenvalues --- 0.64471 0.68622 1.29877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.05527024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.07590 0.92410 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008656 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 3.29538 0.00000 0.00000 -0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 0.00000 2.86566 R19 2.05436 0.00000 -0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 -0.00000 0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 -0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 -0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 -0.00000 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0.01648 D91 0.00696 0.00000 -0.00001 -0.00000 -0.00001 0.00695 D92 -3.12604 -0.00000 -0.00002 -0.00000 -0.00002 -3.12606 D93 3.13517 -0.00000 0.00000 -0.00000 0.00000 3.13518 D94 -0.00504 -0.00000 0.00000 -0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 0.00001 0.00000 0.00001 -0.00549 D96 3.13748 -0.00000 0.00001 0.00000 0.00001 3.13748 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D99 3.12954 0.00000 0.00001 0.00000 0.00002 3.12955 D100 -0.00787 0.00000 0.00001 0.00000 0.00001 -0.00786 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14058 D103 3.13610 0.00000 0.00001 0.00000 0.00001 3.13611 D104 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13958 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00062 0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000509 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-5.732942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618110 5.312590 7.284426 2 9 0 -1.113991 7.942162 3.832617 3 9 0 3.890616 9.618376 3.870337 4 8 0 3.106207 5.627727 4.901537 5 1 0 3.255418 5.388008 3.965256 6 7 0 5.272916 7.439827 0.955625 7 7 0 4.363226 6.039336 2.465091 8 7 0 4.956399 7.080635 3.087590 9 7 0 2.048748 7.544104 8.478211 10 7 0 -0.372941 9.400896 15.457657 11 6 0 4.576189 6.301040 1.187995 12 6 0 5.490170 7.904692 2.173838 13 6 0 4.935427 7.172720 4.539299 14 6 0 3.532495 6.929893 5.061230 15 6 0 2.417089 8.010129 4.922026 16 6 0 1.059375 7.519482 4.584767 17 6 0 0.115843 8.375102 4.148252 18 6 0 0.349424 9.806009 4.257560 19 6 0 1.638432 10.186041 4.202722 20 6 0 2.662364 9.349267 4.360362 21 6 0 3.065469 7.581998 6.293760 22 6 0 2.282562 6.923117 7.359867 23 6 0 0.985099 5.532057 8.862338 24 6 0 1.313413 6.768398 9.347572 25 6 0 0.950692 7.317982 10.667573 26 6 0 0.329430 6.523572 11.640448 27 6 0 -0.014595 7.054587 12.873245 28 6 0 0.265961 8.398116 13.149936 29 6 0 0.891122 9.200929 12.189835 30 6 0 1.229437 8.659382 10.958721 31 6 0 -0.087945 8.953642 14.428295 32 1 0 4.216036 5.648233 0.406186 33 1 0 6.011169 8.812931 2.439990 34 1 0 0.827459 6.468528 4.705277 35 1 0 -0.477360 10.443529 4.565410 36 1 0 3.693275 8.374080 6.689696 37 1 0 0.411205 4.748246 9.334506 38 1 0 0.117494 5.478720 11.441376 39 1 0 -0.494612 6.436519 13.623436 40 1 0 1.106619 10.240180 12.411359 41 1 0 1.713297 9.271448 10.207009 42 1 0 5.320198 8.149238 4.822498 43 1 0 5.578056 6.392535 4.956268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127769 0.000000 3 F 5.946434 5.277993 0.000000 4 O 2.826996 4.930443 4.195706 0.000000 5 H 3.701805 5.062907 4.278843 0.977932 0.000000 6 N 7.611601 7.022963 3.892605 4.852685 4.163909 7 N 5.593730 5.957414 3.873965 2.772325 1.975338 8 N 5.646556 6.176320 2.861593 2.970615 2.555116 9 N 2.567143 5.634084 5.378437 4.193247 5.145053 10 N 9.353087 11.739617 12.348733 11.737673 12.702108 11 C 6.847900 6.485789 4.320843 4.050258 3.207996 12 C 6.915920 6.809398 2.893682 4.278807 3.812741 13 C 4.690458 6.138966 2.742329 2.421625 2.517371 14 C 3.350096 4.911619 2.962164 1.379442 1.911894 15 C 3.673693 3.695938 2.421526 2.480150 2.914399 16 C 3.531391 2.338355 3.596066 2.805103 3.122432 17 C 4.633722 1.341475 3.983953 4.130108 4.337413 18 C 5.564377 2.407507 3.567238 5.047039 5.296128 19 C 5.766094 3.570407 2.346286 4.839518 5.068743 20 C 5.092679 4.064397 1.349499 3.786783 4.024847 21 C 2.868184 4.863623 3.271190 2.399817 3.204935 22 C 1.743842 5.001651 4.693301 2.898243 3.850505 23 C 1.714256 5.959268 7.075316 4.494018 5.399677 24 C 2.543381 6.138789 6.690624 4.927724 5.886101 25 C 3.989076 7.167226 7.754829 6.383603 7.345585 26 C 4.701287 8.065859 9.090351 7.343430 8.292134 27 C 6.077431 9.150377 10.142782 8.678909 9.634456 28 C 6.764094 9.429983 10.036837 9.153040 10.117112 29 C 6.301644 8.686084 8.853545 8.413897 9.368669 30 C 4.985231 7.535742 7.631954 7.028704 7.982170 31 C 8.197728 10.693187 11.302269 10.584113 11.548464 32 H 7.360168 6.738822 5.279041 4.630369 3.695603 33 H 7.417540 7.312014 2.681674 4.964226 4.653030 34 H 2.934848 2.588891 4.472314 2.436834 2.758649 35 H 6.173377 2.683119 4.499247 6.012229 6.312853 36 H 3.746029 5.608856 3.088042 3.329357 4.065823 37 H 2.444981 6.542026 8.104419 5.261914 6.109639 38 H 4.422632 8.091866 9.417740 7.191947 8.108463 39 H 6.775681 9.925257 11.156943 9.470563 10.413575 40 H 7.129390 9.154606 9.004795 9.037174 9.974847 41 H 4.921697 7.098833 6.709283 6.585206 7.511240 42 H 5.273814 6.513182 2.260239 3.356489 3.552826 43 H 4.718873 6.960418 3.799046 2.588042 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616551 6.142315 0.000000 10 N 15.685357 14.231590 13.667628 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815396 15.418374 12 C 1.321871 2.198724 1.341240 7.191560 14.597073 13 C 3.609427 2.431936 1.454778 4.897537 12.343180 14 C 4.488328 2.867602 2.438336 3.775516 11.377346 15 C 4.920704 3.702432 3.267600 3.605455 10.987176 16 C 5.561560 4.195151 4.197729 4.017259 11.127039 17 C 6.137020 5.131189 5.121683 4.814065 11.366345 18 C 6.382974 5.788901 5.479116 5.081123 11.230677 19 C 5.594176 5.257283 4.679313 5.042618 11.460177 20 C 4.696081 4.176197 3.468319 4.537821 11.505030 21 C 5.778298 4.326972 3.755864 2.409768 9.955303 22 C 7.086855 5.391573 5.042476 1.300380 8.874982 23 C 9.194621 7.252160 7.177536 2.308080 7.765980 24 C 9.303400 7.563162 7.249566 1.377761 6.863453 25 C 10.631011 8.975579 8.576606 2.459708 5.388455 26 C 11.808600 10.034599 9.740151 3.741294 4.831501 27 C 13.043613 11.336918 10.975906 4.879891 3.508956 28 C 13.217001 11.684063 11.179748 5.072739 2.596025 29 C 12.186430 10.799158 10.191810 4.226265 3.509488 30 C 10.858129 9.424809 8.850841 2.840431 4.833000 31 C 14.578865 13.092912 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570242 16.176773 33 H 2.152619 3.226325 2.129031 7.332858 14.510762 34 H 5.896219 4.207646 4.476576 4.108946 11.209524 35 H 7.424180 6.873102 6.558868 5.486156 10.942534 36 H 6.020603 4.873105 4.030342 2.567512 9.719342 37 H 10.054177 8.029585 8.069869 3.351359 7.730137 38 H 11.848008 9.945562 9.786055 4.095839 5.635115 39 H 13.955086 12.176411 11.879918 5.845405 3.488080 40 H 12.507352 11.277448 10.570535 4.860667 3.489044 41 H 10.080368 8.798065 8.124254 2.466777 5.651412 42 H 3.931693 3.305276 2.069823 4.942955 12.127864 43 H 4.146695 2.794016 2.086120 5.117246 12.439605 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060382 3.622120 1.516442 0.000000 15 C 4.639578 4.124012 2.681372 1.558979 0.000000 16 C 5.038913 5.058944 3.891798 2.586688 1.482521 17 C 5.741041 5.744823 4.982673 3.820427 2.455131 18 C 6.290674 5.863802 5.295754 4.364615 2.818144 19 C 5.728196 4.914958 4.479237 3.863549 2.420392 20 C 4.797742 3.855408 3.152172 2.664904 1.472724 21 C 5.476492 4.791353 2.596611 1.470540 1.576499 22 C 6.613600 6.176336 3.880154 2.616507 2.672594 23 C 8.507808 8.406015 6.081573 4.784516 4.870061 24 C 8.800160 8.378479 6.033403 4.829403 4.727098 25 C 10.200039 9.648555 7.311289 6.184448 5.969983 26 C 11.284425 10.870025 8.488988 7.328768 7.190645 27 C 12.577288 12.062438 9.693881 8.580500 8.369470 28 C 12.886575 12.165958 9.871604 8.846077 8.513306 29 C 11.959496 11.097372 8.888236 7.934196 7.521145 30 C 10.593848 9.792730 7.559994 6.563201 6.186577 31 C 14.286217 13.505087 11.233797 10.244270 9.875959 32 H 1.080321 3.136817 4.463654 4.876404 5.404403 33 H 3.152182 1.080358 2.873083 4.069466 4.440990 34 H 5.143180 5.496511 4.171192 2.767088 2.224958 35 H 7.355645 6.912071 6.324329 5.354476 3.798217 36 H 5.945229 4.882840 2.758698 2.182528 2.210378 37 H 9.280296 9.329212 7.024291 5.723890 5.842382 38 H 11.211065 10.983544 8.586081 7.380677 7.361935 39 H 13.430248 13.002555 10.608905 9.474829 9.309607 40 H 12.390264 11.378790 9.275689 8.418270 7.923419 41 H 9.917766 8.981348 6.849066 5.938973 5.478804 42 H 4.144755 2.665350 1.087123 2.177080 2.908143 43 H 3.900255 3.168006 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631793 2.650238 22 C 3.090796 4.137318 4.655362 4.585754 3.876530 23 C 4.717307 5.573250 6.314644 6.618039 6.136130 24 C 4.828351 5.572127 6.005379 6.185095 5.775190 25 C 6.087113 6.657028 6.902178 7.105846 6.843745 26 C 7.162911 7.720543 8.079717 8.393267 8.150263 27 C 8.370687 8.825319 9.051677 9.365707 9.214165 28 C 8.646596 9.002964 9.003526 9.226754 9.159915 29 C 7.790547 8.120966 7.973740 8.082258 8.028695 30 C 6.477313 6.906764 6.855270 6.938407 6.787309 31 C 10.013401 10.298326 10.215756 10.443253 10.444328 32 H 5.561171 6.184696 6.860821 6.453637 5.634453 33 H 5.549175 6.153432 6.028691 4.910548 3.897432 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388276 4.375734 3.700085 2.727557 37 H 5.537138 6.335499 7.166600 7.576998 7.139973 38 H 7.215603 7.847208 8.389662 8.767567 8.461575 39 H 9.235000 9.690710 9.989269 10.361402 10.210540 40 H 8.286131 8.528721 8.200383 8.226025 8.248189 41 H 5.925082 6.329599 6.127140 6.074006 5.923686 42 H 4.313667 5.252708 5.269975 4.253010 2.952579 43 H 4.671884 5.866790 6.283198 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098626 4.722048 3.021738 2.507079 1.401264 27 C 7.283857 5.974241 4.405095 3.778343 2.422012 28 C 7.450532 6.306124 5.207202 4.267447 2.792431 29 C 6.489408 5.518435 4.953957 3.764837 2.422048 30 C 5.127731 4.132244 3.772889 2.485694 1.400650 31 C 8.831539 7.726902 6.621069 5.705510 4.230506 32 H 6.302919 7.329210 9.053118 9.467226 10.897091 33 H 5.004387 6.455934 8.790452 8.600215 9.774273 34 H 2.961720 3.061180 4.264151 4.677282 6.023764 35 H 4.871057 5.274416 6.687671 6.291465 7.003197 36 H 1.085495 2.131791 4.486834 3.912322 4.945767 37 H 4.931673 3.482993 1.080119 2.212501 2.944767 38 H 6.293829 4.840715 2.721584 2.734503 2.162377 39 H 8.228635 6.868899 5.067115 4.654257 3.406319 40 H 6.951837 6.156568 5.897181 4.634957 3.406515 41 H 4.471702 3.734292 4.039983 2.676527 2.147024 42 H 2.751395 4.143530 6.477887 6.199785 7.344962 43 H 3.084931 4.113281 6.090406 6.132862 7.408640 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919756 13.240227 13.622338 12.748768 11.372897 33 H 11.053133 12.175976 12.160691 11.019296 9.770225 34 H 6.953248 8.232145 8.680486 7.967978 6.638297 35 H 8.128539 8.984387 8.856090 7.845295 6.853522 36 H 6.264964 7.329777 7.313122 6.227942 4.937253 37 H 2.911329 4.245372 5.282059 5.311271 4.313301 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147683 1.083428 42 H 8.604359 9.719712 9.744407 8.660278 7.392415 43 H 8.499618 9.715687 9.968795 9.065258 7.751033 31 32 33 34 35 31 C 0.000000 32 H 15.035609 0.000000 33 H 13.451336 4.168234 0.000000 34 H 10.077243 5.535117 6.123610 0.000000 35 H 9.982380 7.894427 7.019777 4.186018 0.000000 36 H 8.632464 6.869208 4.860578 3.972650 5.117560 37 H 6.624288 9.746877 9.768091 4.956046 7.481315 38 H 4.586827 11.772943 11.263982 6.845348 8.501888 39 H 2.673777 14.053729 13.154542 9.015678 9.904760 40 H 2.673985 13.224168 11.203564 8.584112 8.006826 41 H 4.600515 10.744650 8.888673 6.237797 6.164446 42 H 11.052892 5.194036 2.567932 4.798253 6.240317 43 H 11.330584 4.807529 3.518175 4.757829 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614210 2.249168 0.000000 39 H 8.328822 4.697413 2.460374 0.000000 40 H 6.550614 6.333400 4.958905 4.301268 0.000000 41 H 4.134860 4.787072 4.295933 4.958191 2.483075 42 H 2.486737 7.484862 8.832289 10.686530 8.928443 43 H 3.237852 6.969146 8.526981 10.582959 9.506655 41 42 43 41 H 0.000000 42 H 6.577389 0.000000 43 H 7.127045 1.780559 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): 0.3272169 0.0637437 0.0618388 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 2865.8975295979 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000138 -0.000096 0.000064 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1794. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1926 36. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1794. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 2234 2142. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 -0.000000064 -0.000000194 -0.000001034 2 9 -0.000000120 0.000001517 0.000000346 3 9 -0.000000087 0.000001348 0.000000852 4 8 -0.000000191 0.000000932 -0.000000933 5 1 -0.000000192 0.000001342 -0.000001109 6 7 -0.000000309 0.000002724 -0.000000243 7 7 -0.000000241 0.000002010 -0.000000870 8 7 -0.000000162 0.000001773 -0.000000314 9 7 0.000000066 -0.000000758 0.000000067 10 7 0.000000503 -0.000003928 0.000000980 11 6 -0.000000364 0.000002575 -0.000000710 12 6 -0.000000252 0.000002101 -0.000000067 13 6 -0.000000144 0.000001048 -0.000000378 14 6 -0.000000069 0.000000864 -0.000000419 15 6 -0.000000048 0.000000793 0.000000225 16 6 -0.000000159 0.000001102 0.000000040 17 6 -0.000000190 0.000001249 0.000000470 18 6 -0.000000089 0.000001371 0.000001071 19 6 -0.000000093 0.000001224 0.000001248 20 6 -0.000000066 0.000001262 0.000000821 21 6 -0.000000080 0.000000294 -0.000000097 22 6 0.000000016 -0.000000200 -0.000000318 23 6 0.000000035 -0.000000817 -0.000000926 24 6 0.000000133 -0.000001098 -0.000000304 25 6 0.000000182 -0.000001743 -0.000000072 26 6 0.000000252 -0.000002125 -0.000000470 27 6 0.000000287 -0.000002801 -0.000000146 28 6 0.000000360 -0.000002887 0.000000425 29 6 0.000000343 -0.000002376 0.000000729 30 6 0.000000217 -0.000001911 0.000000542 31 6 0.000000350 -0.000003379 0.000000865 32 1 -0.000000353 0.000002971 -0.000001003 33 1 -0.000000201 0.000001991 0.000000377 34 1 -0.000000123 0.000001051 -0.000000457 35 1 -0.000000064 0.000001135 0.000001480 36 1 0.000000020 0.000000080 0.000000296 37 1 0.000000069 -0.000001092 -0.000001224 38 1 0.000000206 -0.000002059 -0.000000854 39 1 0.000000336 -0.000003070 -0.000000370 40 1 0.000000325 -0.000002523 0.000001295 41 1 0.000000188 -0.000001519 0.000000806 42 1 -0.000000120 0.000000903 0.000000102 43 1 -0.000000105 0.000000822 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003928 RMS 0.000001147 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 0.000000025 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 29 97 DE= -3.73D-11 DEPred=-5.73D-11 R= 6.50D-01 Trust test= 6.50D-01 RLast= 3.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00035 0.00197 0.00273 0.00627 0.00897 Eigenvalues --- 0.01157 0.01442 0.01563 0.01658 0.01791 Eigenvalues --- 0.01828 0.01893 0.01946 0.02078 0.02083 Eigenvalues --- 0.02113 0.02146 0.02153 0.02181 0.02185 Eigenvalues --- 0.02200 0.02208 0.02239 0.02252 0.02391 Eigenvalues --- 0.02521 0.02532 0.02577 0.02588 0.02747 Eigenvalues --- 0.02973 0.03665 0.04543 0.05291 0.05723 Eigenvalues --- 0.05898 0.05990 0.06716 0.06871 0.07503 Eigenvalues --- 0.08156 0.08404 0.09149 0.10399 0.12533 Eigenvalues --- 0.13047 0.14240 0.15214 0.15823 0.15926 Eigenvalues --- 0.15990 0.15999 0.16006 0.16015 0.16081 Eigenvalues --- 0.16405 0.17022 0.19186 0.19884 0.21043 Eigenvalues --- 0.22012 0.22240 0.22744 0.22867 0.23883 Eigenvalues --- 0.24029 0.24349 0.24558 0.24808 0.24981 Eigenvalues --- 0.25215 0.25928 0.26293 0.27875 0.28864 Eigenvalues --- 0.29792 0.30193 0.30731 0.32454 0.32755 Eigenvalues --- 0.33396 0.33725 0.34340 0.34661 0.34972 Eigenvalues --- 0.35057 0.35274 0.35329 0.35381 0.35432 Eigenvalues --- 0.35433 0.35481 0.35565 0.35729 0.35960 Eigenvalues --- 0.36168 0.36534 0.39666 0.40545 0.42511 Eigenvalues --- 0.42727 0.44272 0.45758 0.45898 0.46469 Eigenvalues --- 0.46545 0.47825 0.47960 0.49088 0.50181 Eigenvalues --- 0.50990 0.51818 0.52053 0.52597 0.54080 Eigenvalues --- 0.54764 0.56199 0.56849 0.58471 0.61297 Eigenvalues --- 0.64474 0.68329 1.29896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.17151605D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.62315 0.37685 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 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0.00001 0.01649 D91 0.00695 -0.00000 0.00000 -0.00000 0.00000 0.00696 D92 -3.12606 0.00000 0.00001 -0.00000 0.00001 -3.12605 D93 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D94 -0.00504 0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D95 -0.00549 -0.00000 -0.00000 -0.00000 -0.00000 -0.00549 D96 3.13748 0.00000 -0.00000 0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 -0.00000 0.00000 -0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12955 -0.00000 -0.00001 0.00000 -0.00001 3.12955 D100 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00787 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14058 -0.00000 0.00000 -0.00000 0.00000 -3.14058 D103 3.13611 -0.00000 -0.00000 0.00000 -0.00000 3.13610 D104 -0.00315 -0.00000 -0.00000 0.00000 -0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 -0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.757031D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618070 5.312606 7.284412 2 9 0 -1.113989 7.942186 3.832592 3 9 0 3.890626 9.618374 3.870337 4 8 0 3.106192 5.627729 4.901535 5 1 0 3.255410 5.388008 3.965255 6 7 0 5.272935 7.439812 0.955635 7 7 0 4.363236 6.039324 2.465099 8 7 0 4.956404 7.080625 3.087599 9 7 0 2.048739 7.544106 8.478210 10 7 0 -0.372912 9.400879 15.457675 11 6 0 4.576208 6.301024 1.188004 12 6 0 5.490181 7.904681 2.173848 13 6 0 4.935422 7.172714 4.539308 14 6 0 3.532485 6.929894 5.061229 15 6 0 2.417086 8.010134 4.922020 16 6 0 1.059371 7.519495 4.584753 17 6 0 0.115845 8.375120 4.148234 18 6 0 0.349434 9.806025 4.257544 19 6 0 1.638443 10.186050 4.202713 20 6 0 2.662371 9.349272 4.360357 21 6 0 3.065456 7.582001 6.293758 22 6 0 2.282543 6.923123 7.359861 23 6 0 0.985065 5.532070 8.862326 24 6 0 1.313398 6.768403 9.347568 25 6 0 0.950688 7.317982 10.667574 26 6 0 0.329480 6.523555 11.640470 27 6 0 -0.014537 7.054565 12.873270 28 6 0 0.265974 8.398107 13.149945 29 6 0 0.891081 9.200937 12.189824 30 6 0 1.229389 8.659395 10.958706 31 6 0 -0.087924 8.953628 14.428309 32 1 0 4.216061 5.648215 0.406194 33 1 0 6.011176 8.812920 2.440002 34 1 0 0.827449 6.468542 4.705260 35 1 0 -0.477349 10.443550 4.565391 36 1 0 3.693265 8.374080 6.689697 37 1 0 0.411158 4.748267 9.334490 38 1 0 0.117586 5.478691 11.441411 39 1 0 -0.494510 6.436483 13.623478 40 1 0 1.106544 10.240198 12.411336 41 1 0 1.713209 9.271474 10.206979 42 1 0 5.320195 8.149230 4.822508 43 1 0 5.578045 6.392527 4.956283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127758 0.000000 3 F 5.946432 5.277992 0.000000 4 O 2.826998 4.930444 4.195706 0.000000 5 H 3.701806 5.062911 4.278843 0.977932 0.000000 6 N 7.611601 7.022967 3.892608 4.852684 4.163907 7 N 5.593732 5.957425 3.873971 2.772326 1.975338 8 N 5.646558 6.176324 2.861596 2.970615 2.555115 9 N 2.567143 5.634100 5.378441 4.193246 5.145053 10 N 9.353086 11.739657 12.348743 11.737671 12.702109 11 C 6.847901 6.485800 4.320850 4.050257 3.207995 12 C 6.915920 6.809397 2.893681 4.278806 3.812739 13 C 4.690462 6.138967 2.742330 2.421626 2.517370 14 C 3.350097 4.911620 2.962164 1.379442 1.911894 15 C 3.673688 3.695939 2.421526 2.480149 2.914401 16 C 3.531383 2.338355 3.596066 2.805103 3.122435 17 C 4.633712 1.341475 3.983952 4.130108 4.337417 18 C 5.564368 2.407507 3.567238 5.047039 5.296132 19 C 5.766086 3.570406 2.346286 4.839517 5.068745 20 C 5.092674 4.064397 1.349499 3.786783 4.024849 21 C 2.868184 4.863623 3.271190 2.399817 3.204935 22 C 1.743842 5.001654 4.693302 2.898243 3.850506 23 C 1.714256 5.959271 7.075317 4.494018 5.399678 24 C 2.543380 6.138806 6.690627 4.927724 5.886101 25 C 3.989075 7.167252 7.754835 6.383601 7.345585 26 C 4.701287 8.065920 9.090359 7.343424 8.292131 27 C 6.077431 9.150439 10.142791 8.678904 9.634453 28 C 6.764093 9.430018 10.036846 9.153038 10.117112 29 C 6.301643 8.686086 8.853552 8.413899 9.368672 30 C 4.985229 7.535736 7.631959 7.028707 7.982173 31 C 8.197727 10.693224 11.302279 10.584111 11.548464 32 H 7.360168 6.738838 5.279049 4.630369 3.695603 33 H 7.417540 7.312008 2.681669 4.964224 4.653028 34 H 2.934842 2.588891 4.472313 2.436834 2.758651 35 H 6.173366 2.683119 4.499247 6.012228 6.312857 36 H 3.746030 5.608856 3.088043 3.329357 4.065823 37 H 2.444981 6.542023 8.104419 5.261915 6.109641 38 H 4.422632 8.091953 9.417747 7.191937 8.108456 39 H 6.775681 9.925338 11.156953 9.470556 10.413571 40 H 7.129388 9.154588 9.004801 9.037178 9.974851 41 H 4.921695 7.098793 6.709285 6.585212 7.511245 42 H 5.273817 6.513181 2.260238 3.356490 3.552825 43 H 4.718879 6.960420 3.799046 2.588044 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185075 6.616553 6.142314 0.000000 10 N 15.685361 14.231592 13.667625 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815399 15.418379 12 C 1.321871 2.198724 1.341240 7.191558 14.597072 13 C 3.609427 2.431936 1.454778 4.897533 12.343172 14 C 4.488328 2.867604 2.438336 3.775516 11.377345 15 C 4.920706 3.702439 3.267602 3.605462 10.987188 16 C 5.561562 4.195160 4.197731 4.017271 11.127061 17 C 6.137024 5.131200 5.121687 4.814079 11.366377 18 C 6.382980 5.788913 5.479120 5.081136 11.230711 19 C 5.594182 5.257294 4.679317 5.042628 11.460202 20 C 4.696085 4.176207 3.468322 4.537828 11.505045 21 C 5.778299 4.326975 3.755865 2.409768 9.955304 22 C 7.086856 5.391575 5.042476 1.300380 8.874982 23 C 9.194622 7.252163 7.177537 2.308080 7.765978 24 C 9.303401 7.563164 7.249565 1.377761 6.863453 25 C 10.631012 8.975581 8.576603 2.459708 5.388455 26 C 11.808597 10.034595 9.740141 3.741291 4.831502 27 C 13.043612 11.336915 10.975896 4.879888 3.508956 28 C 13.217004 11.684064 11.179746 5.072739 2.596025 29 C 12.186435 10.799164 10.191814 4.226268 3.509488 30 C 10.858134 9.424815 8.850847 2.840434 4.833000 31 C 14.578868 13.092914 12.552494 6.477327 1.157949 32 H 2.151439 2.100885 3.128872 8.570247 16.176781 33 H 2.152620 3.226325 2.129031 7.332855 14.510758 34 H 5.896219 4.207652 4.476577 4.108959 11.209545 35 H 7.424187 6.873115 6.558873 5.486169 10.942574 36 H 6.020604 4.873107 4.030342 2.567509 9.719339 37 H 10.054178 8.029588 8.069870 3.351359 7.730134 38 H 11.848000 9.945553 9.786038 4.095833 5.635115 39 H 13.955083 12.176406 11.879905 5.845402 3.488080 40 H 12.507361 11.277457 10.570545 4.860671 3.489044 41 H 10.080377 8.798076 8.124267 2.466784 5.651412 42 H 3.931693 3.305276 2.069824 4.942951 12.127856 43 H 4.146695 2.794013 2.086120 5.117236 12.439587 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060383 3.622119 1.516442 0.000000 15 C 4.639584 4.124012 2.681372 1.558979 0.000000 16 C 5.038920 5.058943 3.891799 2.586688 1.482521 17 C 5.741051 5.744823 4.982674 3.820428 2.455131 18 C 6.290686 5.863803 5.295754 4.364615 2.818145 19 C 5.728207 4.914958 4.479237 3.863548 2.420392 20 C 4.797751 3.855408 3.152172 2.664903 1.472724 21 C 5.476495 4.791353 2.596610 1.470540 1.576498 22 C 6.613602 6.176336 3.880153 2.616507 2.672596 23 C 8.507809 8.406014 6.081572 4.784516 4.870062 24 C 8.800163 8.378478 6.033398 4.829402 4.727103 25 C 10.200042 9.648553 7.311283 6.184448 5.969991 26 C 11.284425 10.870016 8.488970 7.328762 7.190660 27 C 12.577290 12.062431 9.693864 8.580495 8.369486 28 C 12.886579 12.165957 9.871596 8.846077 8.513317 29 C 11.959503 11.097376 8.888239 7.934199 7.521149 30 C 10.593854 9.792735 7.559999 6.563205 6.186578 31 C 14.286221 13.505086 11.233789 10.244269 9.875971 32 H 1.080321 3.136817 4.463654 4.876406 5.404411 33 H 3.152182 1.080358 2.873083 4.069463 4.440986 34 H 5.143184 5.496508 4.171192 2.767089 2.224958 35 H 7.355658 6.912072 6.324330 5.354476 3.798217 36 H 5.945231 4.882840 2.758697 2.182528 2.210378 37 H 9.280298 9.329212 7.024293 5.723892 5.842382 38 H 11.211061 10.983529 8.586052 7.380667 7.361954 39 H 13.430248 13.002544 10.608881 9.474822 9.309627 40 H 12.390273 11.378799 9.275700 8.418277 7.923419 41 H 9.917774 8.981360 6.849084 5.938982 5.478797 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900254 3.168007 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636093 3.732628 4.058230 3.631791 2.650238 22 C 3.090799 4.137321 4.655363 4.585755 3.876530 23 C 4.717310 5.573252 6.314645 6.618038 6.136131 24 C 4.828362 5.572140 6.005391 6.185103 5.775195 25 C 6.087128 6.657048 6.902199 7.105861 6.843754 26 C 7.162945 7.720591 8.079765 8.393300 8.150281 27 C 8.370720 8.825368 9.051726 9.365741 9.214185 28 C 8.646615 9.002992 9.003554 9.226775 9.159928 29 C 7.790551 8.120969 7.973743 8.082261 8.028700 30 C 6.477311 6.906759 6.855265 6.938404 6.787310 31 C 10.013422 10.298356 10.215788 10.443277 10.444343 32 H 5.561181 6.184711 6.860838 6.453652 5.634464 33 H 5.549170 6.153426 6.028685 4.910542 3.897427 34 H 1.082964 2.109904 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388276 4.375733 3.700084 2.727556 37 H 5.537137 6.335497 7.166597 7.576995 7.139972 38 H 7.215649 7.847275 8.389726 8.767610 8.461598 39 H 9.235042 9.690773 9.989333 10.361446 10.210565 40 H 8.286125 8.528708 8.200369 8.226017 8.248188 41 H 5.925062 6.329566 6.127104 6.073982 5.923676 42 H 4.313666 5.252707 5.269974 4.253008 2.952577 43 H 4.671885 5.866791 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613503 2.216790 1.368130 0.000000 25 C 4.865410 3.587578 2.539603 1.475131 0.000000 26 C 6.098623 4.722046 3.021740 2.507078 1.401264 27 C 7.283854 5.974239 4.405095 3.778343 2.422012 28 C 7.450532 6.306124 5.207200 4.267447 2.792430 29 C 6.489411 5.518437 4.953954 3.764837 2.422048 30 C 5.127735 4.132246 3.772886 2.485694 1.400650 31 C 8.831540 7.726902 6.621067 5.705510 4.230506 32 H 6.302923 7.329214 9.053121 9.467230 10.897096 33 H 5.004385 6.455932 8.790451 8.600212 9.774269 34 H 2.961721 3.061185 4.264156 4.677295 6.023780 35 H 4.871056 5.274417 6.687671 6.291478 7.003220 36 H 1.085495 2.131791 4.486834 3.912319 4.945763 37 H 4.931673 3.482993 1.080119 2.212501 2.944766 38 H 6.293821 4.840709 2.721589 2.734502 2.162377 39 H 8.228631 6.868896 5.067117 4.654257 3.406319 40 H 6.951843 6.156571 5.897177 4.634957 3.406515 41 H 4.471710 3.734296 4.039978 2.676527 2.147025 42 H 2.751395 4.143529 6.477886 6.199781 7.344955 43 H 3.084930 4.113278 6.090404 6.132853 7.408627 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790263 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919760 13.240233 13.622345 12.748775 11.372904 33 H 11.053120 12.175965 12.160687 11.019300 9.770230 34 H 6.953282 8.232178 8.680506 7.967982 6.638297 35 H 8.128596 8.984446 8.856124 7.845296 6.853513 36 H 6.264953 7.329768 7.313119 6.227947 4.937259 37 H 2.911333 4.245373 5.282055 5.311265 4.313294 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408436 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147684 1.083428 42 H 8.604340 9.719693 9.744399 8.660282 7.392422 43 H 8.499585 9.715655 9.968779 9.065259 7.751038 31 32 33 34 35 31 C 0.000000 32 H 15.035617 0.000000 33 H 13.451332 4.168234 0.000000 34 H 10.077264 5.535124 6.123604 0.000000 35 H 9.982418 7.894445 7.019772 4.186019 0.000000 36 H 8.632461 6.869211 4.860576 3.972652 5.117558 37 H 6.624285 9.746880 9.768090 4.956048 7.481310 38 H 4.586827 11.772946 11.263963 6.845395 8.501965 39 H 2.673777 14.053734 13.154526 9.015721 9.904838 40 H 2.673985 13.224177 11.203573 8.584107 8.006805 41 H 4.600515 10.744657 8.888685 6.237781 6.164399 42 H 11.052883 5.194037 2.567932 4.798252 6.240315 43 H 11.330566 4.807527 3.518178 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614192 2.249182 0.000000 39 H 8.328809 4.697417 2.460375 0.000000 40 H 6.550625 6.333392 4.958905 4.301268 0.000000 41 H 4.134877 4.787063 4.295932 4.958191 2.483075 42 H 2.486736 7.484864 8.832259 10.686504 8.928456 43 H 3.237850 6.969147 8.526933 10.582917 9.506667 41 42 43 41 H 0.000000 42 H 6.577409 0.000000 43 H 7.127068 1.780559 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): 0.3272162 0.0637437 0.0618388 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 2865.8969069914 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000060 0.000040 -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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1926 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 743 629. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000028 -0.000000152 -0.000000993 2 9 -0.000000148 0.000001500 0.000000336 3 9 -0.000000080 0.000001391 0.000000849 4 8 -0.000000137 0.000000914 -0.000000949 5 1 -0.000000200 0.000001325 -0.000001093 6 7 -0.000000327 0.000002688 -0.000000245 7 7 -0.000000243 0.000002043 -0.000000818 8 7 -0.000000214 0.000001681 -0.000000379 9 7 0.000000105 -0.000000697 -0.000000122 10 7 0.000000481 -0.000003923 0.000000943 11 6 -0.000000317 0.000002615 -0.000000723 12 6 -0.000000248 0.000002128 -0.000000004 13 6 -0.000000132 0.000001040 -0.000000350 14 6 -0.000000097 0.000000852 -0.000000356 15 6 -0.000000108 0.000000954 0.000000163 16 6 -0.000000113 0.000001115 0.000000018 17 6 -0.000000113 0.000001393 0.000000465 18 6 -0.000000078 0.000001214 0.000001152 19 6 -0.000000124 0.000001322 0.000001224 20 6 -0.000000151 0.000001095 0.000000811 21 6 -0.000000024 0.000000249 -0.000000047 22 6 0.000000027 -0.000000175 -0.000000288 23 6 0.000000036 -0.000000976 -0.000000906 24 6 0.000000116 -0.000001122 -0.000000369 25 6 0.000000173 -0.000001716 -0.000000039 26 6 0.000000186 -0.000002194 -0.000000353 27 6 0.000000287 -0.000002693 -0.000000134 28 6 0.000000340 -0.000002848 0.000000489 29 6 0.000000300 -0.000002443 0.000000869 30 6 0.000000257 -0.000001812 0.000000547 31 6 0.000000429 -0.000003461 0.000000733 32 1 -0.000000385 0.000002980 -0.000001008 33 1 -0.000000195 0.000002007 0.000000372 34 1 -0.000000142 0.000001052 -0.000000448 35 1 -0.000000044 0.000001134 0.000001446 36 1 -0.000000006 0.000000052 0.000000275 37 1 0.000000072 -0.000001088 -0.000001227 38 1 0.000000173 -0.000002053 -0.000000885 39 1 0.000000306 -0.000003054 -0.000000413 40 1 0.000000360 -0.000002543 0.000001290 41 1 0.000000233 -0.000001528 0.000000805 42 1 -0.000000094 0.000000898 0.000000093 43 1 -0.000000135 0.000000839 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003923 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000025 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 29 98 DE= -4.32D-11 DEPred=-1.76D-11 R= 2.46D+00 Trust test= 2.46D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00050 0.00197 0.00264 0.00659 0.00879 Eigenvalues --- 0.01168 0.01407 0.01566 0.01647 0.01792 Eigenvalues --- 0.01829 0.01896 0.01946 0.02076 0.02083 Eigenvalues --- 0.02113 0.02146 0.02153 0.02183 0.02197 Eigenvalues --- 0.02205 0.02208 0.02240 0.02252 0.02392 Eigenvalues --- 0.02520 0.02524 0.02579 0.02589 0.02736 Eigenvalues --- 0.02992 0.03670 0.04552 0.05338 0.05738 Eigenvalues --- 0.05863 0.06005 0.06714 0.06877 0.07508 Eigenvalues --- 0.08195 0.08452 0.09144 0.10208 0.12510 Eigenvalues --- 0.13101 0.14212 0.15126 0.15823 0.15933 Eigenvalues --- 0.15991 0.15999 0.16006 0.16015 0.16081 Eigenvalues --- 0.16340 0.17021 0.19185 0.20054 0.21020 Eigenvalues --- 0.22009 0.22234 0.22744 0.22886 0.23884 Eigenvalues --- 0.24045 0.24349 0.24564 0.24817 0.24980 Eigenvalues --- 0.25201 0.25935 0.26316 0.27856 0.28878 Eigenvalues --- 0.29847 0.30461 0.30753 0.32448 0.32825 Eigenvalues --- 0.33387 0.33900 0.34362 0.34659 0.34972 Eigenvalues --- 0.35061 0.35277 0.35331 0.35379 0.35430 Eigenvalues --- 0.35434 0.35486 0.35570 0.35728 0.35961 Eigenvalues --- 0.36167 0.36589 0.39474 0.40527 0.42511 Eigenvalues --- 0.42688 0.44425 0.45792 0.45936 0.46481 Eigenvalues --- 0.46555 0.47793 0.47949 0.49062 0.50238 Eigenvalues --- 0.51074 0.51821 0.52092 0.52649 0.54080 Eigenvalues --- 0.54841 0.56202 0.56890 0.58479 0.61357 Eigenvalues --- 0.64482 0.68652 1.29931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.54903453D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.44098 0.55902 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 0.00000 -0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 0.00000 2.94604 R22 2.77892 -0.00000 -0.00000 0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 -0.00000 0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 0.00000 2.54439 R27 2.04651 0.00000 0.00000 -0.00000 0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 0.00000 -0.00000 0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 0.00000 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0.01648 D91 0.00696 0.00000 -0.00000 -0.00000 -0.00000 0.00695 D92 -3.12605 -0.00000 -0.00000 0.00000 -0.00000 -3.12605 D93 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D94 -0.00504 -0.00000 0.00000 0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 0.00000 -0.00000 0.00000 -0.00549 D96 3.13748 -0.00000 0.00000 -0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D99 3.12955 0.00000 0.00000 -0.00000 0.00000 3.12955 D100 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.14058 0.00000 -0.00000 0.00000 -0.00000 -3.14058 D103 3.13610 0.00000 0.00000 -0.00000 0.00000 3.13610 D104 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 -0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D110 3.14088 0.00000 -0.00000 0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 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=-1.307000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618087 5.312600 7.284418 2 9 0 -1.113991 7.942171 3.832602 3 9 0 3.890618 9.618376 3.870336 4 8 0 3.106200 5.627729 4.901536 5 1 0 3.255417 5.388008 3.965256 6 7 0 5.272927 7.439818 0.955631 7 7 0 4.363237 6.039326 2.465097 8 7 0 4.956403 7.080631 3.087595 9 7 0 2.048743 7.544105 8.478210 10 7 0 -0.372921 9.400885 15.457669 11 6 0 4.576205 6.301028 1.188002 12 6 0 5.490174 7.904688 2.173843 13 6 0 4.935424 7.172720 4.539304 14 6 0 3.532489 6.929895 5.061229 15 6 0 2.417086 8.010132 4.922021 16 6 0 1.059372 7.519488 4.584758 17 6 0 0.115842 8.375110 4.148241 18 6 0 0.349426 9.806016 4.257550 19 6 0 1.638435 10.186045 4.202716 20 6 0 2.662365 9.349270 4.360358 21 6 0 3.065461 7.582001 6.293758 22 6 0 2.282551 6.923121 7.359863 23 6 0 0.985080 5.532065 8.862331 24 6 0 1.313404 6.768401 9.347569 25 6 0 0.950690 7.317982 10.667574 26 6 0 0.329450 6.523565 11.640457 27 6 0 -0.014570 7.054577 12.873256 28 6 0 0.265970 8.398110 13.149942 29 6 0 0.891109 9.200931 12.189833 30 6 0 1.229419 8.659387 10.958716 31 6 0 -0.087931 8.953634 14.428304 32 1 0 4.216058 5.648216 0.406193 33 1 0 6.011166 8.812930 2.439995 34 1 0 0.827454 6.468534 4.705266 35 1 0 -0.477358 10.443538 4.565399 36 1 0 3.693267 8.374082 6.689696 37 1 0 0.411179 4.748258 9.334496 38 1 0 0.117530 5.478708 11.441389 39 1 0 -0.494568 6.436503 13.623454 40 1 0 1.106593 10.240185 12.411353 41 1 0 1.713262 9.271458 10.206998 42 1 0 5.320194 8.149238 4.822503 43 1 0 5.578051 6.392535 4.956278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127760 0.000000 3 F 5.946433 5.277992 0.000000 4 O 2.826997 4.930444 4.195706 0.000000 5 H 3.701806 5.062912 4.278844 0.977932 0.000000 6 N 7.611600 7.022966 3.892608 4.852684 4.163906 7 N 5.593732 5.957426 3.873972 2.772325 1.975338 8 N 5.646557 6.176324 2.861596 2.970615 2.555115 9 N 2.567143 5.634094 5.378440 4.193246 5.145053 10 N 9.353087 11.739643 12.348740 11.737672 12.702109 11 C 6.847900 6.485800 4.320850 4.050257 3.207995 12 C 6.915920 6.809396 2.893681 4.278806 3.812739 13 C 4.690461 6.138967 2.742330 2.421625 2.517370 14 C 3.350097 4.911620 2.962164 1.379442 1.911894 15 C 3.673690 3.695939 2.421526 2.480150 2.914401 16 C 3.531385 2.338355 3.596066 2.805104 3.122436 17 C 4.633714 1.341475 3.983952 4.130108 4.337417 18 C 5.564370 2.407507 3.567238 5.047039 5.296132 19 C 5.766088 3.570407 2.346286 4.839518 5.068746 20 C 5.092676 4.064397 1.349499 3.786783 4.024849 21 C 2.868184 4.863623 3.271190 2.399817 3.204936 22 C 1.743842 5.001653 4.693302 2.898243 3.850506 23 C 1.714256 5.959268 7.075317 4.494018 5.399678 24 C 2.543380 6.138799 6.690626 4.927724 5.886102 25 C 3.989075 7.167242 7.754833 6.383602 7.345585 26 C 4.701287 8.065889 9.090355 7.343427 8.292133 27 C 6.077431 9.150408 10.142787 8.678907 9.634455 28 C 6.764094 9.430005 10.036843 9.153039 10.117112 29 C 6.301644 8.686093 8.853550 8.413898 9.368671 30 C 4.985230 7.535746 7.631958 7.028705 7.982172 31 C 8.197728 10.693211 11.302276 10.584112 11.548464 32 H 7.360168 6.738838 5.279050 4.630369 3.695602 33 H 7.417539 7.312007 2.681668 4.964224 4.653028 34 H 2.934844 2.588891 4.472314 2.436834 2.758651 35 H 6.173369 2.683119 4.499247 6.012229 6.312857 36 H 3.746030 5.608856 3.088043 3.329357 4.065823 37 H 2.444981 6.542023 8.104419 5.261915 6.109641 38 H 4.422632 8.091905 9.417744 7.191943 8.108460 39 H 6.775681 9.925296 11.156948 9.470560 10.413574 40 H 7.129389 9.154607 9.004800 9.037175 9.974849 41 H 4.921696 7.098823 6.709286 6.585208 7.511243 42 H 5.273816 6.513181 2.260238 3.356490 3.552825 43 H 4.718878 6.960420 3.799046 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616553 6.142315 0.000000 10 N 15.685360 14.231592 13.667626 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418378 12 C 1.321871 2.198724 1.341240 7.191558 14.597072 13 C 3.609427 2.431936 1.454778 4.897534 12.343174 14 C 4.488327 2.867604 2.438336 3.775516 11.377345 15 C 4.920705 3.702439 3.267602 3.605459 10.987184 16 C 5.561561 4.195160 4.197731 4.017267 11.127053 17 C 6.137023 5.131201 5.121687 4.814074 11.366365 18 C 6.382979 5.788913 5.479120 5.081131 11.230698 19 C 5.594181 5.257295 4.679317 5.042624 11.460192 20 C 4.696085 4.176207 3.468322 4.537825 11.505039 21 C 5.778298 4.326975 3.755865 2.409768 9.955304 22 C 7.086855 5.391575 5.042476 1.300380 8.874982 23 C 9.194621 7.252162 7.177537 2.308080 7.765979 24 C 9.303400 7.563164 7.249566 1.377761 6.863453 25 C 10.631012 8.975581 8.576604 2.459708 5.388455 26 C 11.808598 10.034598 9.740147 3.741293 4.831502 27 C 13.043612 11.336917 10.975901 4.879890 3.508956 28 C 13.217003 11.684064 11.179747 5.072739 2.596025 29 C 12.186433 10.799162 10.191811 4.226266 3.509488 30 C 10.858132 9.424813 8.850843 2.840432 4.833000 31 C 14.578867 13.092914 12.552495 6.477327 1.157949 32 H 2.151439 2.100885 3.128872 8.570246 16.176780 33 H 2.152620 3.226325 2.129031 7.332855 14.510758 34 H 5.896218 4.207653 4.476577 4.108955 11.209538 35 H 7.424186 6.873115 6.558872 5.486164 10.942559 36 H 6.020604 4.873107 4.030342 2.567510 9.719340 37 H 10.054177 8.029587 8.069870 3.351359 7.730136 38 H 11.848004 9.945559 9.786047 4.095837 5.635115 39 H 13.955085 12.176410 11.879912 5.845404 3.488080 40 H 12.507357 11.277453 10.570538 4.860669 3.489044 41 H 10.080373 8.798072 8.124259 2.466779 5.651412 42 H 3.931693 3.305276 2.069824 4.942952 12.127858 43 H 4.146695 2.794013 2.086120 5.117239 12.439592 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060383 3.622119 1.516442 0.000000 15 C 4.639583 4.124011 2.681372 1.558979 0.000000 16 C 5.038920 5.058942 3.891799 2.586688 1.482521 17 C 5.741051 5.744822 4.982674 3.820428 2.455131 18 C 6.290686 5.863801 5.295754 4.364615 2.818145 19 C 5.728207 4.914958 4.479237 3.863548 2.420392 20 C 4.797751 3.855407 3.152172 2.664904 1.472724 21 C 5.476495 4.791353 2.596610 1.470540 1.576498 22 C 6.613602 6.176336 3.880154 2.616507 2.672595 23 C 8.507809 8.406014 6.081573 4.784516 4.870061 24 C 8.800162 8.378478 6.033400 4.829403 4.727101 25 C 10.200041 9.648554 7.311285 6.184448 5.969988 26 C 11.284426 10.870020 8.488979 7.328765 7.190652 27 C 12.577290 12.062434 9.693872 8.580498 8.369478 28 C 12.886578 12.165957 9.871599 8.846077 8.513313 29 C 11.959501 11.097373 8.888235 7.934197 7.521150 30 C 10.593852 9.792732 7.559994 6.563203 6.186580 31 C 14.286220 13.505086 11.233792 10.244269 9.875967 32 H 1.080321 3.136817 4.463654 4.876405 5.404411 33 H 3.152183 1.080358 2.873083 4.069463 4.440985 34 H 5.143184 5.496508 4.171192 2.767089 2.224958 35 H 7.355658 6.912071 6.324330 5.354476 3.798217 36 H 5.945231 4.882840 2.758697 2.182528 2.210378 37 H 9.280297 9.329212 7.024292 5.723891 5.842382 38 H 11.211064 10.983537 8.586068 7.380673 7.361944 39 H 13.430248 13.002549 10.608893 9.474826 9.309617 40 H 12.390270 11.378793 9.275691 8.418273 7.923422 41 H 9.917772 8.981353 6.849072 5.938977 5.478804 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900254 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631791 2.650238 22 C 3.090797 4.137319 4.655362 4.585754 3.876530 23 C 4.717308 5.573250 6.314643 6.618038 6.136130 24 C 4.828357 5.572134 6.005385 6.185100 5.775193 25 C 6.087123 6.657040 6.902190 7.105854 6.843751 26 C 7.162928 7.720566 8.079740 8.393283 8.150272 27 C 8.370704 8.825344 9.051701 9.365724 9.214175 28 C 8.646608 9.002982 9.003543 9.226767 9.159923 29 C 7.790554 8.120974 7.973748 8.082264 8.028700 30 C 6.477317 6.906767 6.855273 6.938409 6.787312 31 C 10.013415 10.298345 10.215776 10.443268 10.444338 32 H 5.561181 6.184711 6.860838 6.453652 5.634464 33 H 5.549169 6.153425 6.028684 4.910541 3.897426 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375733 3.700084 2.727556 37 H 5.537137 6.335497 7.166597 7.576996 7.139972 38 H 7.215625 7.847238 8.389691 8.767586 8.461586 39 H 9.235021 9.690741 9.989299 10.361423 10.210552 40 H 8.286134 8.528723 8.200384 8.226027 8.248192 41 H 5.925079 6.329591 6.127131 6.074000 5.923685 42 H 4.313666 5.252706 5.269974 4.253008 2.952577 43 H 4.671885 5.866792 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098625 4.722047 3.021739 2.507079 1.401264 27 C 7.283856 5.974240 4.405095 3.778343 2.422012 28 C 7.450532 6.306124 5.207201 4.267447 2.792431 29 C 6.489409 5.518436 4.953956 3.764837 2.422048 30 C 5.127733 4.132245 3.772887 2.485694 1.400650 31 C 8.831539 7.726902 6.621068 5.705510 4.230506 32 H 6.302922 7.329213 9.053120 9.467229 10.897095 33 H 5.004384 6.455932 8.790450 8.600212 9.774269 34 H 2.961721 3.061183 4.264153 4.677290 6.023774 35 H 4.871056 5.274416 6.687669 6.291472 7.003211 36 H 1.085495 2.131791 4.486834 3.912320 4.945764 37 H 4.931673 3.482993 1.080119 2.212501 2.944767 38 H 6.293825 4.840713 2.721586 2.734503 2.162377 39 H 8.228634 6.868898 5.067116 4.654257 3.406319 40 H 6.951839 6.156569 5.897179 4.634957 3.406515 41 H 4.471705 3.734294 4.039981 2.676527 2.147025 42 H 2.751395 4.143530 6.477887 6.199783 7.344958 43 H 3.084930 4.113279 6.090405 6.132856 7.408631 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919759 13.240232 13.622344 12.748774 11.372903 33 H 11.053126 12.175970 12.160687 11.019295 9.770225 34 H 6.953266 8.232163 8.680500 7.967985 6.638302 35 H 8.128566 8.984416 8.856111 7.845302 6.853524 36 H 6.264959 7.329772 7.313120 6.227943 4.937255 37 H 2.911331 4.245373 5.282057 5.311269 4.313298 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408436 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147683 1.083428 42 H 8.604350 9.719702 9.744401 8.660278 7.392416 43 H 8.499601 9.715670 9.968784 9.065253 7.751031 31 32 33 34 35 31 C 0.000000 32 H 15.035615 0.000000 33 H 13.451332 4.168234 0.000000 34 H 10.077257 5.535124 6.123604 0.000000 35 H 9.982403 7.894445 7.019770 4.186019 0.000000 36 H 8.632462 6.869211 4.860576 3.972651 5.117558 37 H 6.624287 9.746878 9.768089 4.956047 7.481310 38 H 4.586827 11.772945 11.263973 6.845371 8.501922 39 H 2.673777 14.053732 13.154533 9.015700 9.904797 40 H 2.673985 13.224176 11.203566 8.584116 8.006826 41 H 4.600515 10.744657 8.888676 6.237795 6.164433 42 H 11.052886 5.194037 2.567932 4.798252 6.240315 43 H 11.330571 4.807526 3.518179 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614202 2.249174 0.000000 39 H 8.328816 4.697415 2.460374 0.000000 40 H 6.550617 6.333397 4.958905 4.301268 0.000000 41 H 4.134866 4.787068 4.295932 4.958191 2.483075 42 H 2.486736 7.484864 8.832276 10.686518 8.928446 43 H 3.237850 6.969147 8.526959 10.582938 9.506655 41 42 43 41 H 0.000000 42 H 6.577395 0.000000 43 H 7.127050 1.780559 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): 0.3272164 0.0637437 0.0618388 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 2865.8970685888 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3448 2673. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1849 686. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000011 -0.000000149 -0.000001076 2 9 -0.000000250 0.000001488 0.000000301 3 9 -0.000000228 0.000001357 0.000000897 4 8 -0.000000137 0.000000907 -0.000000957 5 1 -0.000000200 0.000001348 -0.000001070 6 7 -0.000000309 0.000002690 -0.000000169 7 7 -0.000000314 0.000001947 -0.000000857 8 7 -0.000000180 0.000001758 -0.000000360 9 7 0.000000046 -0.000000762 0.000000078 10 7 0.000000458 -0.000003883 0.000001061 11 6 -0.000000292 0.000002644 -0.000000750 12 6 -0.000000226 0.000002150 -0.000000099 13 6 -0.000000155 0.000001045 -0.000000266 14 6 -0.000000124 0.000000866 -0.000000395 15 6 -0.000000173 0.000000985 0.000000155 16 6 -0.000000036 0.000001092 0.000000066 17 6 -0.000000046 0.000001195 0.000000511 18 6 -0.000000097 0.000001353 0.000001096 19 6 0.000000074 0.000001222 0.000001243 20 6 -0.000000050 0.000001166 0.000000732 21 6 -0.000000024 0.000000268 -0.000000058 22 6 0.000000031 -0.000000251 -0.000000400 23 6 0.000000066 -0.000000809 -0.000000862 24 6 0.000000089 -0.000001081 -0.000000262 25 6 0.000000204 -0.000001726 -0.000000113 26 6 0.000000270 -0.000002131 -0.000000430 27 6 0.000000331 -0.000002642 -0.000000086 28 6 0.000000318 -0.000002797 0.000000576 29 6 0.000000244 -0.000002473 0.000000865 30 6 0.000000183 -0.000001901 0.000000560 31 6 0.000000495 -0.000003568 0.000000467 32 1 -0.000000380 0.000002983 -0.000000993 33 1 -0.000000217 0.000001971 0.000000371 34 1 -0.000000144 0.000001092 -0.000000461 35 1 -0.000000116 0.000001182 0.000001480 36 1 -0.000000003 0.000000058 0.000000288 37 1 0.000000056 -0.000001104 -0.000001228 38 1 0.000000205 -0.000002080 -0.000000864 39 1 0.000000349 -0.000003072 -0.000000404 40 1 0.000000321 -0.000002544 0.000001266 41 1 0.000000186 -0.000001510 0.000000801 42 1 -0.000000099 0.000000890 0.000000087 43 1 -0.000000120 0.000000829 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003883 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000042 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 29 99 DE= -1.09D-11 DEPred=-1.31D-11 R= 8.35D-01 Trust test= 8.35D-01 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00031 0.00194 0.00268 0.00627 0.00901 Eigenvalues --- 0.01133 0.01438 0.01561 0.01656 0.01792 Eigenvalues --- 0.01829 0.01894 0.01946 0.02079 0.02082 Eigenvalues --- 0.02112 0.02146 0.02153 0.02176 0.02183 Eigenvalues --- 0.02200 0.02208 0.02239 0.02252 0.02387 Eigenvalues --- 0.02521 0.02534 0.02569 0.02587 0.02747 Eigenvalues --- 0.02985 0.03660 0.04536 0.05278 0.05728 Eigenvalues --- 0.05910 0.05983 0.06709 0.06871 0.07504 Eigenvalues --- 0.08140 0.08379 0.09151 0.10392 0.12518 Eigenvalues --- 0.13030 0.14197 0.15215 0.15821 0.15927 Eigenvalues --- 0.15991 0.15999 0.16006 0.16016 0.16079 Eigenvalues --- 0.16418 0.17016 0.19183 0.19830 0.21048 Eigenvalues --- 0.22014 0.22238 0.22725 0.22862 0.23881 Eigenvalues --- 0.24033 0.24340 0.24547 0.24812 0.24981 Eigenvalues --- 0.25213 0.25923 0.26289 0.27868 0.28867 Eigenvalues --- 0.29729 0.30164 0.30713 0.32460 0.32730 Eigenvalues --- 0.33394 0.33896 0.34347 0.34669 0.34971 Eigenvalues --- 0.35067 0.35272 0.35329 0.35390 0.35432 Eigenvalues --- 0.35433 0.35484 0.35564 0.35729 0.35960 Eigenvalues --- 0.36174 0.36638 0.39725 0.40510 0.42512 Eigenvalues --- 0.42661 0.44259 0.45707 0.45877 0.46510 Eigenvalues --- 0.46537 0.47821 0.47990 0.49010 0.50157 Eigenvalues --- 0.50959 0.51872 0.52043 0.52550 0.54079 Eigenvalues --- 0.54691 0.56179 0.56840 0.58472 0.61414 Eigenvalues --- 0.64481 0.68337 1.29925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.45210086D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.43564 0.56436 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 -0.00000 -0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 -0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 -0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 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-0.00000 0.00000 0.01648 D91 0.00695 -0.00000 0.00000 0.00000 0.00000 0.00696 D92 -3.12605 0.00000 0.00000 -0.00000 0.00000 -3.12605 D93 3.13518 -0.00000 -0.00000 0.00000 -0.00000 3.13518 D94 -0.00504 0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D95 -0.00549 -0.00000 -0.00000 -0.00000 -0.00000 -0.00549 D96 3.13748 0.00000 -0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 -0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D99 3.12955 -0.00000 -0.00000 0.00000 -0.00000 3.12955 D100 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.14058 -0.00000 0.00000 -0.00000 0.00000 -3.14058 D103 3.13610 -0.00000 -0.00000 0.00000 -0.00000 3.13610 D104 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.093904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618079 5.312602 7.284416 2 9 0 -1.113989 7.942180 3.832594 3 9 0 3.890625 9.618374 3.870340 4 8 0 3.106195 5.627729 4.901536 5 1 0 3.255412 5.388008 3.965256 6 7 0 5.272930 7.439816 0.955633 7 7 0 4.363235 6.039326 2.465098 8 7 0 4.956403 7.080628 3.087597 9 7 0 2.048741 7.544106 8.478211 10 7 0 -0.372918 9.400882 15.457672 11 6 0 4.576204 6.301028 1.188003 12 6 0 5.490177 7.904684 2.173847 13 6 0 4.935423 7.172716 4.539306 14 6 0 3.532487 6.929894 5.061230 15 6 0 2.417086 8.010134 4.922021 16 6 0 1.059371 7.519492 4.584755 17 6 0 0.115845 8.375115 4.148236 18 6 0 0.349432 9.806021 4.257544 19 6 0 1.638441 10.186048 4.202712 20 6 0 2.662369 9.349271 4.360358 21 6 0 3.065458 7.582001 6.293758 22 6 0 2.282547 6.923122 7.359863 23 6 0 0.985073 5.532067 8.862329 24 6 0 1.313401 6.768402 9.347569 25 6 0 0.950689 7.317982 10.667574 26 6 0 0.329468 6.523559 11.640465 27 6 0 -0.014550 7.054570 12.873265 28 6 0 0.265972 8.398108 13.149944 29 6 0 0.891092 9.200935 12.189828 30 6 0 1.229401 8.659392 10.958711 31 6 0 -0.087928 8.953631 14.428307 32 1 0 4.216056 5.648219 0.406193 33 1 0 6.011173 8.812924 2.440000 34 1 0 0.827451 6.468539 4.705264 35 1 0 -0.477352 10.443545 4.565389 36 1 0 3.693266 8.374080 6.689697 37 1 0 0.411169 4.748262 9.334494 38 1 0 0.117564 5.478698 11.441403 39 1 0 -0.494534 6.436491 13.623468 40 1 0 1.106563 10.240193 12.411343 41 1 0 1.713231 9.271467 10.206987 42 1 0 5.320196 8.149232 4.822506 43 1 0 5.578047 6.392529 4.956280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127762 0.000000 3 F 5.946432 5.277993 0.000000 4 O 2.826997 4.930443 4.195706 0.000000 5 H 3.701806 5.062910 4.278844 0.977932 0.000000 6 N 7.611600 7.022962 3.892608 4.852684 4.163907 7 N 5.593731 5.957422 3.873971 2.772326 1.975338 8 N 5.646557 6.176322 2.861595 2.970615 2.555116 9 N 2.567143 5.634099 5.378439 4.193246 5.145053 10 N 9.353086 11.739652 12.348740 11.737671 12.702108 11 C 6.847901 6.485795 4.320849 4.050257 3.207995 12 C 6.915920 6.809395 2.893681 4.278806 3.812739 13 C 4.690461 6.138966 2.742329 2.421625 2.517370 14 C 3.350096 4.911619 2.962163 1.379442 1.911894 15 C 3.673690 3.695938 2.421526 2.480150 2.914401 16 C 3.531385 2.338355 3.596066 2.805103 3.122435 17 C 4.633715 1.341475 3.983953 4.130107 4.337416 18 C 5.564372 2.407507 3.567238 5.047039 5.296131 19 C 5.766090 3.570407 2.346286 4.839518 5.068745 20 C 5.092676 4.064397 1.349499 3.786783 4.024849 21 C 2.868184 4.863624 3.271189 2.399817 3.204935 22 C 1.743842 5.001655 4.693301 2.898243 3.850506 23 C 1.714256 5.959273 7.075316 4.494018 5.399678 24 C 2.543380 6.138805 6.690625 4.927724 5.886101 25 C 3.989075 7.167250 7.754832 6.383601 7.345585 26 C 4.701287 8.065910 9.090356 7.343425 8.292132 27 C 6.077431 9.150428 10.142788 8.678905 9.634454 28 C 6.764094 9.430014 10.036843 9.153038 10.117112 29 C 6.301643 8.686090 8.853549 8.413898 9.368671 30 C 4.985230 7.535742 7.631957 7.028706 7.982173 31 C 8.197727 10.693220 11.302276 10.584111 11.548464 32 H 7.360168 6.738832 5.279049 4.630369 3.695603 33 H 7.417539 7.312007 2.681669 4.964224 4.653028 34 H 2.934844 2.588891 4.472314 2.436834 2.758651 35 H 6.173371 2.683119 4.499247 6.012229 6.312856 36 H 3.746030 5.608857 3.088040 3.329357 4.065823 37 H 2.444981 6.542027 8.104418 5.261915 6.109641 38 H 4.422632 8.091936 9.417744 7.191939 8.108458 39 H 6.775681 9.925323 11.156949 9.470558 10.413572 40 H 7.129389 9.154597 9.004799 9.037177 9.974850 41 H 4.921696 7.098807 6.709284 6.585210 7.511244 42 H 5.273816 6.513181 2.260238 3.356489 3.552825 43 H 4.718877 6.960419 3.799045 2.588043 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616553 6.142314 0.000000 10 N 15.685359 14.231591 13.667626 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418378 12 C 1.321871 2.198724 1.341240 7.191558 14.597072 13 C 3.609427 2.431936 1.454778 4.897533 12.343173 14 C 4.488327 2.867604 2.438336 3.775516 11.377345 15 C 4.920704 3.702438 3.267602 3.605460 10.987186 16 C 5.561560 4.195158 4.197730 4.017269 11.127057 17 C 6.137020 5.131197 5.121685 4.814078 11.366373 18 C 6.382975 5.788909 5.479118 5.081136 11.230708 19 C 5.594178 5.257291 4.679315 5.042628 11.460199 20 C 4.696083 4.176205 3.468321 4.537826 11.505043 21 C 5.778298 4.326975 3.755864 2.409768 9.955304 22 C 7.086855 5.391575 5.042476 1.300380 8.874982 23 C 9.194621 7.252162 7.177536 2.308080 7.765978 24 C 9.303400 7.563164 7.249565 1.377761 6.863452 25 C 10.631011 8.975581 8.576604 2.459708 5.388455 26 C 11.808597 10.034596 9.740143 3.741292 4.831501 27 C 13.043611 11.336916 10.975898 4.879889 3.508956 28 C 13.217003 11.684064 11.179746 5.072739 2.596025 29 C 12.186433 10.799163 10.191813 4.226267 3.509488 30 C 10.858132 9.424814 8.850845 2.840433 4.833000 31 C 14.578867 13.092914 12.552494 6.477327 1.157949 32 H 2.151439 2.100885 3.128872 8.570246 16.176779 33 H 2.152620 3.226325 2.129031 7.332855 14.510758 34 H 5.896218 4.207652 4.476577 4.108956 11.209541 35 H 7.424182 6.873111 6.558870 5.486170 10.942572 36 H 6.020604 4.873107 4.030342 2.567509 9.719340 37 H 10.054178 8.029587 8.069870 3.351359 7.730134 38 H 11.848001 9.945555 9.786041 4.095835 5.635115 39 H 13.955083 12.176407 11.879908 5.845403 3.488080 40 H 12.507358 11.277455 10.570542 4.860671 3.489044 41 H 10.080374 8.798074 8.124263 2.466782 5.651412 42 H 3.931693 3.305276 2.069824 4.942951 12.127857 43 H 4.146695 2.794013 2.086120 5.117238 12.439590 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060382 3.622119 1.516442 0.000000 15 C 4.639582 4.124011 2.681373 1.558979 0.000000 16 C 5.038918 5.058942 3.891799 2.586688 1.482521 17 C 5.741047 5.744820 4.982674 3.820428 2.455131 18 C 6.290681 5.863799 5.295754 4.364615 2.818145 19 C 5.728203 4.914956 4.479237 3.863548 2.420392 20 C 4.797748 3.855407 3.152172 2.664903 1.472724 21 C 5.476494 4.791352 2.596610 1.470540 1.576498 22 C 6.613601 6.176335 3.880153 2.616507 2.672596 23 C 8.507809 8.406014 6.081572 4.784516 4.870062 24 C 8.800162 8.378478 6.033399 4.829402 4.727102 25 C 10.200041 9.648553 7.311284 6.184448 5.969990 26 C 11.284425 10.870018 8.488974 7.328763 7.190657 27 C 12.577289 12.062432 9.693867 8.580496 8.369483 28 C 12.886578 12.165957 9.871598 8.846077 8.513315 29 C 11.959501 11.097375 8.888238 7.934198 7.521149 30 C 10.593852 9.792734 7.559997 6.563204 6.186579 31 C 14.286220 13.505086 11.233790 10.244269 9.875969 32 H 1.080321 3.136817 4.463654 4.876405 5.404409 33 H 3.152182 1.080358 2.873083 4.069463 4.440986 34 H 5.143183 5.496508 4.171192 2.767089 2.224958 35 H 7.355652 6.912069 6.324330 5.354476 3.798217 36 H 5.945230 4.882840 2.758697 2.182528 2.210378 37 H 9.280297 9.329212 7.024292 5.723891 5.842382 38 H 11.211062 10.983532 8.586058 7.380669 7.361950 39 H 13.430247 13.002546 10.608886 9.474823 9.309623 40 H 12.390271 11.378796 9.275697 8.418275 7.923420 41 H 9.917772 8.981356 6.849079 5.938980 5.478799 42 H 4.144756 2.665351 1.087123 2.177080 2.908143 43 H 3.900254 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732629 4.058231 3.631792 2.650238 22 C 3.090798 4.137321 4.655365 4.585756 3.876530 23 C 4.717310 5.573254 6.314648 6.618041 6.136131 24 C 4.828360 5.572139 6.005391 6.185104 5.775195 25 C 6.087126 6.657047 6.902198 7.105860 6.843753 26 C 7.162938 7.720583 8.079758 8.393295 8.150278 27 C 8.370714 8.825360 9.051719 9.365736 9.214181 28 C 8.646612 9.002989 9.003553 9.226774 9.159926 29 C 7.790552 8.120972 7.973748 8.082264 8.028700 30 C 6.477313 6.906764 6.855271 6.938408 6.787311 31 C 10.013419 10.298353 10.215785 10.443275 10.444341 32 H 5.561178 6.184705 6.860832 6.453647 5.634461 33 H 5.549169 6.153424 6.028683 4.910540 3.897426 34 H 1.082964 2.109904 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388276 4.375734 3.700085 2.727556 37 H 5.537139 6.335500 7.166601 7.576998 7.139973 38 H 7.215640 7.847262 8.389715 8.767602 8.461593 39 H 9.235034 9.690762 9.989322 10.361438 10.210560 40 H 8.286128 8.528715 8.200377 8.226022 8.248190 41 H 5.925069 6.329578 6.127117 6.073991 5.923680 42 H 4.313667 5.252707 5.269974 4.253009 2.952578 43 H 4.671884 5.866791 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368130 0.000000 25 C 4.865411 3.587578 2.539603 1.475131 0.000000 26 C 6.098624 4.722046 3.021740 2.507078 1.401264 27 C 7.283855 5.974239 4.405095 3.778343 2.422012 28 C 7.450532 6.306124 5.207201 4.267447 2.792431 29 C 6.489411 5.518436 4.953955 3.764837 2.422048 30 C 5.127734 4.132246 3.772886 2.485694 1.400650 31 C 8.831540 7.726902 6.621068 5.705510 4.230506 32 H 6.302921 7.329213 9.053120 9.467229 10.897095 33 H 5.004384 6.455932 8.790450 8.600212 9.774269 34 H 2.961721 3.061183 4.264155 4.677292 6.023777 35 H 4.871058 5.274420 6.687675 6.291480 7.003221 36 H 1.085495 2.131791 4.486834 3.912320 4.945764 37 H 4.931673 3.482993 1.080119 2.212501 2.944766 38 H 6.293823 4.840711 2.721588 2.734502 2.162377 39 H 8.228632 6.868897 5.067116 4.654257 3.406319 40 H 6.951841 6.156570 5.897178 4.634957 3.406515 41 H 4.471708 3.734296 4.039979 2.676527 2.147025 42 H 2.751395 4.143529 6.477886 6.199781 7.344956 43 H 3.084930 4.113278 6.090404 6.132854 7.408629 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919759 13.240232 13.622344 12.748774 11.372902 33 H 11.053122 12.175967 12.160687 11.019298 9.770228 34 H 6.953275 8.232171 8.680502 7.967982 6.638298 35 H 8.128588 8.984438 8.856123 7.845303 6.853522 36 H 6.264956 7.329770 7.313120 6.227946 4.937258 37 H 2.911332 4.245373 5.282056 5.311267 4.313296 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408436 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147684 1.083428 42 H 8.604344 9.719697 9.744400 8.660281 7.392420 43 H 8.499592 9.715662 9.968782 9.065258 7.751036 31 32 33 34 35 31 C 0.000000 32 H 15.035615 0.000000 33 H 13.451332 4.168234 0.000000 34 H 10.077260 5.535122 6.123604 0.000000 35 H 9.982416 7.894438 7.019769 4.186019 0.000000 36 H 8.632462 6.869210 4.860576 3.972651 5.117560 37 H 6.624285 9.746879 9.768089 4.956049 7.481316 38 H 4.586827 11.772945 11.263967 6.845385 8.501952 39 H 2.673777 14.053733 13.154529 9.015711 9.904826 40 H 2.673985 13.224175 11.203570 8.584109 8.006817 41 H 4.600515 10.744656 8.888681 6.237786 6.164417 42 H 11.052885 5.194037 2.567932 4.798253 6.240316 43 H 11.330569 4.807527 3.518179 4.757830 7.295985 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614197 2.249179 0.000000 39 H 8.328812 4.697416 2.460375 0.000000 40 H 6.550622 6.333394 4.958905 4.301268 0.000000 41 H 4.134873 4.787066 4.295932 4.958191 2.483075 42 H 2.486736 7.484863 8.832266 10.686510 8.928453 43 H 3.237851 6.969146 8.526944 10.582926 9.506664 41 42 43 41 H 0.000000 42 H 6.577404 0.000000 43 H 7.127062 1.780559 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): 0.3272163 0.0637437 0.0618388 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 2865.8970085842 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000015 0.000011 -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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1794 1302. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1739. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2020 768. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 -0.000000042 -0.000000164 -0.000000999 2 9 -0.000000101 0.000001506 0.000000353 3 9 -0.000000050 0.000001385 0.000000825 4 8 -0.000000156 0.000000911 -0.000000967 5 1 -0.000000198 0.000001349 -0.000001075 6 7 -0.000000311 0.000002710 -0.000000281 7 7 -0.000000229 0.000002055 -0.000000822 8 7 -0.000000223 0.000001681 -0.000000396 9 7 0.000000117 -0.000000696 -0.000000090 10 7 0.000000489 -0.000003929 0.000000942 11 6 -0.000000342 0.000002589 -0.000000699 12 6 -0.000000247 0.000002119 0.000000024 13 6 -0.000000128 0.000001039 -0.000000374 14 6 -0.000000102 0.000000839 -0.000000373 15 6 -0.000000046 0.000000847 0.000000211 16 6 -0.000000176 0.000001121 -0.000000004 17 6 -0.000000150 0.000001398 0.000000448 18 6 -0.000000094 0.000001228 0.000001144 19 6 -0.000000211 0.000001318 0.000001219 20 6 -0.000000081 0.000001160 0.000000844 21 6 -0.000000051 0.000000263 -0.000000042 22 6 -0.000000003 -0.000000187 -0.000000257 23 6 0.000000053 -0.000000944 -0.000000934 24 6 0.000000120 -0.000001136 -0.000000390 25 6 0.000000182 -0.000001714 -0.000000038 26 6 0.000000170 -0.000002193 -0.000000345 27 6 0.000000289 -0.000002695 -0.000000146 28 6 0.000000339 -0.000002871 0.000000464 29 6 0.000000309 -0.000002440 0.000000847 30 6 0.000000268 -0.000001800 0.000000554 31 6 0.000000408 -0.000003432 0.000000786 32 1 -0.000000375 0.000002973 -0.000001017 33 1 -0.000000197 0.000002011 0.000000370 34 1 -0.000000134 0.000001032 -0.000000446 35 1 -0.000000020 0.000001119 0.000001453 36 1 0.000000009 0.000000072 0.000000285 37 1 0.000000068 -0.000001082 -0.000001227 38 1 0.000000177 -0.000002056 -0.000000889 39 1 0.000000310 -0.000003058 -0.000000414 40 1 0.000000360 -0.000002541 0.000001285 41 1 0.000000225 -0.000001531 0.000000798 42 1 -0.000000094 0.000000906 0.000000101 43 1 -0.000000132 0.000000839 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003929 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000028 Search for a local minimum. Step number 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 29 100 DE= -2.73D-12 DEPred=-1.09D-11 R= 2.49D-01 Trust test= 2.49D-01 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 0 Eigenvalues --- 0.00048 0.00195 0.00255 0.00655 0.00869 Eigenvalues --- 0.01171 0.01392 0.01566 0.01646 0.01793 Eigenvalues --- 0.01830 0.01896 0.01945 0.02074 0.02082 Eigenvalues --- 0.02111 0.02146 0.02153 0.02183 0.02197 Eigenvalues --- 0.02202 0.02208 0.02240 0.02251 0.02391 Eigenvalues --- 0.02521 0.02523 0.02575 0.02590 0.02729 Eigenvalues --- 0.02995 0.03660 0.04558 0.05331 0.05738 Eigenvalues --- 0.05859 0.06003 0.06711 0.06870 0.07511 Eigenvalues --- 0.08201 0.08440 0.09139 0.10125 0.12467 Eigenvalues --- 0.13105 0.14126 0.15135 0.15825 0.15932 Eigenvalues --- 0.15991 0.15999 0.16006 0.16016 0.16080 Eigenvalues --- 0.16328 0.17003 0.19176 0.20056 0.21013 Eigenvalues --- 0.22007 0.22239 0.22708 0.22883 0.23881 Eigenvalues --- 0.24040 0.24340 0.24554 0.24808 0.24980 Eigenvalues --- 0.25194 0.25929 0.26313 0.27849 0.28874 Eigenvalues --- 0.29842 0.30430 0.30736 0.32446 0.32848 Eigenvalues --- 0.33386 0.33867 0.34360 0.34652 0.34972 Eigenvalues --- 0.35060 0.35277 0.35330 0.35386 0.35429 Eigenvalues --- 0.35435 0.35487 0.35569 0.35728 0.35961 Eigenvalues --- 0.36171 0.36585 0.39581 0.40470 0.42511 Eigenvalues --- 0.42648 0.44375 0.45771 0.45909 0.46431 Eigenvalues --- 0.46541 0.47773 0.47960 0.49027 0.50218 Eigenvalues --- 0.51069 0.51834 0.52093 0.52613 0.54026 Eigenvalues --- 0.54797 0.56104 0.56888 0.58484 0.61352 Eigenvalues --- 0.64488 0.68633 1.29930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.72635337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.58468 0.41532 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 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-0.00000 -0.00000 -0.00000 0.01648 D91 0.00696 0.00000 -0.00000 -0.00000 -0.00000 0.00695 D92 -3.12605 -0.00000 -0.00000 -0.00000 -0.00000 -3.12605 D93 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D94 -0.00504 -0.00000 0.00000 0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D96 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D99 3.12955 0.00000 0.00000 -0.00000 0.00000 3.12955 D100 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14058 0.00000 -0.00000 0.00000 -0.00000 -3.14058 D103 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D104 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 -0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.416263D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618081 5.312602 7.284416 2 9 0 -1.113990 7.942176 3.832596 3 9 0 3.890622 9.618375 3.870338 4 8 0 3.106197 5.627729 4.901536 5 1 0 3.255415 5.388008 3.965256 6 7 0 5.272929 7.439816 0.955633 7 7 0 4.363237 6.039325 2.465098 8 7 0 4.956403 7.080629 3.087597 9 7 0 2.048741 7.544106 8.478210 10 7 0 -0.372917 9.400882 15.457672 11 6 0 4.576206 6.301027 1.188003 12 6 0 5.490176 7.904686 2.173846 13 6 0 4.935423 7.172718 4.539306 14 6 0 3.532488 6.929895 5.061229 15 6 0 2.417086 8.010133 4.922021 16 6 0 1.059371 7.519490 4.584756 17 6 0 0.115844 8.375113 4.148237 18 6 0 0.349429 9.806019 4.257546 19 6 0 1.638438 10.186047 4.202713 20 6 0 2.662367 9.349270 4.360358 21 6 0 3.065458 7.582001 6.293758 22 6 0 2.282548 6.923122 7.359863 23 6 0 0.985075 5.532067 8.862329 24 6 0 1.313402 6.768402 9.347569 25 6 0 0.950689 7.317982 10.667574 26 6 0 0.329461 6.523561 11.640462 27 6 0 -0.014558 7.054572 12.873261 28 6 0 0.265972 8.398109 13.149943 29 6 0 0.891100 9.200933 12.189830 30 6 0 1.229409 8.659390 10.958713 31 6 0 -0.087927 8.953631 14.428306 32 1 0 4.216060 5.648216 0.406193 33 1 0 6.011169 8.812927 2.439998 34 1 0 0.827452 6.468537 4.705264 35 1 0 -0.477355 10.443542 4.565392 36 1 0 3.693266 8.374081 6.689696 37 1 0 0.411172 4.748261 9.334494 38 1 0 0.117549 5.478702 11.441397 39 1 0 -0.494548 6.436496 13.623463 40 1 0 1.106577 10.240189 12.411348 41 1 0 1.713244 9.271463 10.206992 42 1 0 5.320195 8.149235 4.822505 43 1 0 5.578048 6.392532 4.956280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127761 0.000000 3 F 5.946432 5.277993 0.000000 4 O 2.826997 4.930443 4.195706 0.000000 5 H 3.701806 5.062911 4.278844 0.977932 0.000000 6 N 7.611600 7.022964 3.892608 4.852684 4.163907 7 N 5.593732 5.957425 3.873972 2.772326 1.975338 8 N 5.646557 6.176323 2.861596 2.970615 2.555115 9 N 2.567143 5.634098 5.378439 4.193246 5.145053 10 N 9.353086 11.739650 12.348740 11.737671 12.702109 11 C 6.847901 6.485798 4.320850 4.050257 3.207995 12 C 6.915920 6.809395 2.893681 4.278806 3.812739 13 C 4.690461 6.138966 2.742329 2.421625 2.517370 14 C 3.350097 4.911620 2.962163 1.379442 1.911894 15 C 3.673690 3.695938 2.421526 2.480150 2.914401 16 C 3.531385 2.338355 3.596066 2.805103 3.122436 17 C 4.633714 1.341475 3.983953 4.130108 4.337417 18 C 5.564371 2.407507 3.567238 5.047039 5.296132 19 C 5.766088 3.570407 2.346286 4.839518 5.068746 20 C 5.092675 4.064397 1.349499 3.786783 4.024849 21 C 2.868184 4.863623 3.271189 2.399817 3.204935 22 C 1.743842 5.001654 4.693301 2.898243 3.850506 23 C 1.714256 5.959271 7.075316 4.494018 5.399678 24 C 2.543380 6.138803 6.690626 4.927724 5.886101 25 C 3.989075 7.167248 7.754833 6.383601 7.345585 26 C 4.701287 8.065902 9.090356 7.343426 8.292133 27 C 6.077431 9.150422 10.142788 8.678906 9.634454 28 C 6.764094 9.430012 10.036843 9.153038 10.117112 29 C 6.301643 8.686093 8.853550 8.413898 9.368671 30 C 4.985230 7.535745 7.631958 7.028705 7.982173 31 C 8.197727 10.693218 11.302276 10.584112 11.548464 32 H 7.360168 6.738837 5.279050 4.630369 3.695602 33 H 7.417539 7.312006 2.681667 4.964224 4.653028 34 H 2.934843 2.588891 4.472314 2.436834 2.758651 35 H 6.173369 2.683119 4.499247 6.012229 6.312857 36 H 3.746030 5.608856 3.088041 3.329357 4.065823 37 H 2.444981 6.542025 8.104418 5.261915 6.109641 38 H 4.422632 8.091924 9.417744 7.191941 8.108459 39 H 6.775681 9.925313 11.156949 9.470558 10.413573 40 H 7.129389 9.154603 9.004800 9.037176 9.974850 41 H 4.921696 7.098815 6.709285 6.585209 7.511243 42 H 5.273816 6.513181 2.260238 3.356489 3.552825 43 H 4.718878 6.960419 3.799045 2.588043 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616553 6.142314 0.000000 10 N 15.685359 14.231591 13.667625 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418378 12 C 1.321871 2.198724 1.341240 7.191558 14.597072 13 C 3.609427 2.431936 1.454778 4.897533 12.343173 14 C 4.488327 2.867605 2.438336 3.775516 11.377345 15 C 4.920705 3.702439 3.267602 3.605460 10.987185 16 C 5.561560 4.195160 4.197731 4.017269 11.127057 17 C 6.137022 5.131200 5.121686 4.814077 11.366372 18 C 6.382978 5.788913 5.479119 5.081134 11.230705 19 C 5.594179 5.257294 4.679317 5.042626 11.460198 20 C 4.696084 4.176207 3.468322 4.537826 11.505042 21 C 5.778298 4.326975 3.755864 2.409768 9.955303 22 C 7.086855 5.391575 5.042476 1.300380 8.874982 23 C 9.194621 7.252162 7.177537 2.308080 7.765978 24 C 9.303400 7.563164 7.249565 1.377761 6.863453 25 C 10.631011 8.975581 8.576604 2.459708 5.388455 26 C 11.808597 10.034597 9.740145 3.741292 4.831501 27 C 13.043612 11.336917 10.975899 4.879889 3.508956 28 C 13.217003 11.684064 11.179746 5.072739 2.596025 29 C 12.186433 10.799163 10.191812 4.226267 3.509488 30 C 10.858132 9.424814 8.850844 2.840433 4.833000 31 C 14.578867 13.092914 12.552494 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570247 16.176780 33 H 2.152620 3.226325 2.129031 7.332854 14.510757 34 H 5.896218 4.207653 4.476577 4.108956 11.209541 35 H 7.424184 6.873114 6.558872 5.486168 10.942568 36 H 6.020604 4.873107 4.030342 2.567509 9.719339 37 H 10.054177 8.029587 8.069870 3.351359 7.730135 38 H 11.848002 9.945557 9.786044 4.095835 5.635115 39 H 13.955084 12.176408 11.879909 5.845403 3.488080 40 H 12.507358 11.277455 10.570540 4.860670 3.489044 41 H 10.080374 8.798073 8.124261 2.466781 5.651412 42 H 3.931693 3.305276 2.069823 4.942952 12.127857 43 H 4.146695 2.794013 2.086120 5.117238 12.439589 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060383 3.622119 1.516442 0.000000 15 C 4.639583 4.124011 2.681373 1.558979 0.000000 16 C 5.038920 5.058942 3.891799 2.586688 1.482521 17 C 5.741050 5.744821 4.982674 3.820428 2.455131 18 C 6.290685 5.863800 5.295754 4.364615 2.818145 19 C 5.728206 4.914956 4.479237 3.863548 2.420392 20 C 4.797750 3.855407 3.152172 2.664903 1.472724 21 C 5.476495 4.791352 2.596610 1.470540 1.576498 22 C 6.613602 6.176335 3.880153 2.616507 2.672595 23 C 8.507809 8.406014 6.081572 4.784516 4.870062 24 C 8.800162 8.378478 6.033399 4.829403 4.727102 25 C 10.200041 9.648553 7.311284 6.184448 5.969989 26 C 11.284426 10.870018 8.488976 7.328764 7.190655 27 C 12.577290 12.062433 9.693869 8.580497 8.369481 28 C 12.886578 12.165956 9.871598 8.846077 8.513315 29 C 11.959501 11.097374 8.888236 7.934198 7.521150 30 C 10.593853 9.792733 7.559995 6.563204 6.186580 31 C 14.286220 13.505085 11.233790 10.244269 9.875968 32 H 1.080321 3.136817 4.463654 4.876405 5.404411 33 H 3.152182 1.080358 2.873084 4.069463 4.440985 34 H 5.143184 5.496507 4.171192 2.767089 2.224958 35 H 7.355656 6.912070 6.324330 5.354476 3.798217 36 H 5.945231 4.882840 2.758697 2.182528 2.210378 37 H 9.280297 9.329212 7.024292 5.723891 5.842382 38 H 11.211063 10.983534 8.586062 7.380671 7.361948 39 H 13.430248 13.002547 10.608889 9.474824 9.309621 40 H 12.390271 11.378795 9.275694 8.418274 7.923422 41 H 9.917772 8.981355 6.849076 5.938978 5.478802 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900253 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631792 2.650238 22 C 3.090798 4.137321 4.655364 4.585755 3.876530 23 C 4.717309 5.573252 6.314646 6.618039 6.136131 24 C 4.828360 5.572138 6.005389 6.185102 5.775194 25 C 6.087125 6.657045 6.902196 7.105858 6.843752 26 C 7.162934 7.720577 8.079751 8.393291 8.150276 27 C 8.370711 8.825354 9.051713 9.365732 9.214179 28 C 8.646612 9.002988 9.003550 9.226772 9.159925 29 C 7.790554 8.120974 7.973749 8.082265 8.028700 30 C 6.477316 6.906767 6.855273 6.938410 6.787312 31 C 10.013418 10.298351 10.215783 10.443273 10.444340 32 H 5.561181 6.184709 6.860836 6.453651 5.634464 33 H 5.549168 6.153424 6.028682 4.910540 3.897425 34 H 1.082964 2.109904 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388276 4.375734 3.700084 2.727556 37 H 5.537138 6.335498 7.166599 7.576997 7.139972 38 H 7.215634 7.847253 8.389705 8.767596 8.461590 39 H 9.235029 9.690754 9.989313 10.361433 10.210557 40 H 8.286132 8.528720 8.200382 8.226026 8.248191 41 H 5.925074 6.329585 6.127124 6.073996 5.923683 42 H 4.313666 5.252707 5.269974 4.253008 2.952577 43 H 4.671885 5.866791 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539603 1.475131 0.000000 26 C 6.098624 4.722047 3.021740 2.507079 1.401264 27 C 7.283855 5.974240 4.405095 3.778343 2.422012 28 C 7.450532 6.306124 5.207201 4.267447 2.792431 29 C 6.489410 5.518436 4.953955 3.764837 2.422048 30 C 5.127733 4.132246 3.772887 2.485694 1.400650 31 C 8.831539 7.726902 6.621068 5.705510 4.230506 32 H 6.302922 7.329213 9.053120 9.467230 10.897096 33 H 5.004384 6.455931 8.790450 8.600212 9.774268 34 H 2.961721 3.061183 4.264155 4.677292 6.023777 35 H 4.871057 5.274418 6.687672 6.291477 7.003218 36 H 1.085495 2.131791 4.486834 3.912320 4.945764 37 H 4.931673 3.482993 1.080119 2.212501 2.944766 38 H 6.293824 4.840712 2.721587 2.734502 2.162377 39 H 8.228633 6.868897 5.067116 4.654257 3.406319 40 H 6.951840 6.156569 5.897179 4.634957 3.406515 41 H 4.471707 3.734295 4.039980 2.676527 2.147025 42 H 2.751395 4.143529 6.477886 6.199782 7.344957 43 H 3.084930 4.113278 6.090404 6.132854 7.408629 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919759 13.240232 13.622344 12.748775 11.372903 33 H 11.053123 12.175967 12.160687 11.019296 9.770226 34 H 6.953272 8.232169 8.680502 7.967984 6.638301 35 H 8.128580 8.984430 8.856119 7.845305 6.853524 36 H 6.264957 7.329771 7.313119 6.227944 4.937256 37 H 2.911332 4.245373 5.282057 5.311268 4.313297 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147684 1.083428 42 H 8.604346 9.719699 9.744400 8.660279 7.392417 43 H 8.499595 9.715664 9.968782 9.065255 7.751033 31 32 33 34 35 31 C 0.000000 32 H 15.035615 0.000000 33 H 13.451331 4.168234 0.000000 34 H 10.077260 5.535124 6.123603 0.000000 35 H 9.982413 7.894443 7.019769 4.186019 0.000000 36 H 8.632461 6.869211 4.860576 3.972651 5.117559 37 H 6.624286 9.746879 9.768089 4.956048 7.481313 38 H 4.586827 11.772945 11.263969 6.845379 8.501940 39 H 2.673777 14.053733 13.154530 9.015707 9.904814 40 H 2.673985 13.224176 11.203567 8.584113 8.006823 41 H 4.600514 10.744657 8.888679 6.237791 6.164426 42 H 11.052884 5.194037 2.567932 4.798252 6.240315 43 H 11.330569 4.807526 3.518179 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614199 2.249177 0.000000 39 H 8.328814 4.697416 2.460374 0.000000 40 H 6.550620 6.333395 4.958905 4.301268 0.000000 41 H 4.134870 4.787067 4.295932 4.958191 2.483075 42 H 2.486736 7.484863 8.832270 10.686513 8.928449 43 H 3.237850 6.969146 8.526950 10.582930 9.506659 41 42 43 41 H 0.000000 42 H 6.577399 0.000000 43 H 7.127056 1.780559 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): 0.3272163 0.0637437 0.0618388 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 2865.8970027971 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1980 756. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3023. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2927 1772. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 2 cycles NFock= 2 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 -0.000000040 -0.000000131 -0.000000976 2 9 -0.000000062 0.000001510 0.000000357 3 9 0.000000003 0.000001404 0.000000823 4 8 -0.000000151 0.000000919 -0.000000964 5 1 -0.000000204 0.000001344 -0.000001083 6 7 -0.000000299 0.000002699 -0.000000323 7 7 -0.000000235 0.000002120 -0.000000803 8 7 -0.000000244 0.000001638 -0.000000405 9 7 0.000000166 -0.000000669 -0.000000151 10 7 0.000000486 -0.000003934 0.000000934 11 6 -0.000000358 0.000002579 -0.000000692 12 6 -0.000000235 0.000002105 0.000000080 13 6 -0.000000122 0.000001040 -0.000000390 14 6 -0.000000073 0.000000825 -0.000000349 15 6 -0.000000051 0.000000826 0.000000226 16 6 -0.000000209 0.000001125 -0.000000020 17 6 -0.000000158 0.000001494 0.000000430 18 6 -0.000000106 0.000001146 0.000001164 19 6 -0.000000284 0.000001368 0.000001221 20 6 -0.000000102 0.000001127 0.000000841 21 6 -0.000000034 0.000000246 -0.000000034 22 6 -0.000000019 -0.000000185 -0.000000253 23 6 0.000000031 -0.000001001 -0.000000949 24 6 0.000000127 -0.000001173 -0.000000426 25 6 0.000000172 -0.000001715 -0.000000019 26 6 0.000000170 -0.000002241 -0.000000254 27 6 0.000000351 -0.000002609 -0.000000109 28 6 0.000000330 -0.000002869 0.000000486 29 6 0.000000220 -0.000002480 0.000000910 30 6 0.000000243 -0.000001704 0.000000562 31 6 0.000000440 -0.000003470 0.000000690 32 1 -0.000000385 0.000002979 -0.000001024 33 1 -0.000000183 0.000002016 0.000000366 34 1 -0.000000133 0.000001029 -0.000000439 35 1 0.000000010 0.000001108 0.000001427 36 1 0.000000005 0.000000074 0.000000277 37 1 0.000000066 -0.000001077 -0.000001223 38 1 0.000000218 -0.000002073 -0.000000889 39 1 0.000000354 -0.000003069 -0.000000418 40 1 0.000000326 -0.000002541 0.000001255 41 1 0.000000197 -0.000001524 0.000000767 42 1 -0.000000094 0.000000903 0.000000104 43 1 -0.000000135 0.000000843 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003934 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000045 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 29 101 DE= 5.28D-11 DEPred=-3.42D-12 R=-1.54D+01 Trust test=-1.54D+01 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 1 Eigenvalues --- 0.00030 0.00189 0.00269 0.00631 0.00898 Eigenvalues --- 0.01124 0.01435 0.01561 0.01654 0.01792 Eigenvalues --- 0.01830 0.01894 0.01946 0.02078 0.02080 Eigenvalues --- 0.02110 0.02146 0.02153 0.02172 0.02183 Eigenvalues --- 0.02199 0.02208 0.02238 0.02250 0.02387 Eigenvalues --- 0.02521 0.02529 0.02567 0.02585 0.02744 Eigenvalues --- 0.02976 0.03659 0.04544 0.05263 0.05720 Eigenvalues --- 0.05908 0.05956 0.06703 0.06870 0.07505 Eigenvalues --- 0.08149 0.08359 0.09146 0.10395 0.12498 Eigenvalues --- 0.13051 0.14180 0.15179 0.15811 0.15913 Eigenvalues --- 0.15991 0.15998 0.16006 0.16019 0.16081 Eigenvalues --- 0.16408 0.16988 0.19163 0.19847 0.21037 Eigenvalues --- 0.22009 0.22259 0.22729 0.22835 0.23871 Eigenvalues --- 0.24042 0.24349 0.24528 0.24806 0.24980 Eigenvalues --- 0.25210 0.25915 0.26303 0.27843 0.28828 Eigenvalues --- 0.29675 0.30119 0.30726 0.32424 0.32730 Eigenvalues --- 0.33396 0.33832 0.34339 0.34695 0.34973 Eigenvalues --- 0.35061 0.35273 0.35330 0.35373 0.35428 Eigenvalues --- 0.35431 0.35482 0.35562 0.35729 0.35960 Eigenvalues --- 0.36173 0.36580 0.39783 0.40478 0.42513 Eigenvalues --- 0.42631 0.44047 0.45639 0.45855 0.46471 Eigenvalues --- 0.46520 0.47847 0.48008 0.48979 0.50104 Eigenvalues --- 0.50920 0.51883 0.52036 0.52512 0.54016 Eigenvalues --- 0.54647 0.56055 0.56817 0.58469 0.61240 Eigenvalues --- 0.64474 0.68183 1.29913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.85730978D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.41810 0.58190 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 0.00000 -0.00000 0.00000 -0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 -0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 -0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 -0.00000 0.00000 -0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 0.00000 -0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 0.00000 -0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 0.00000 -0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 -0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 -0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 0.00000 0.00000 0.00000 2.51659 R32 2.79248 -0.00000 0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 -0.00000 -0.00000 0.00000 -0.00000 2.05129 R34 2.58539 0.00000 -0.00000 0.00000 0.00000 2.58539 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 0.00000 -0.00000 0.00000 0.00000 2.78759 R37 2.64800 0.00000 -0.00000 0.00000 0.00000 2.64801 R38 2.64685 0.00000 -0.00000 0.00000 0.00000 2.64685 R39 2.61856 -0.00000 0.00000 -0.00000 -0.00000 2.61856 R40 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R41 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 -0.00000 0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 -0.00000 0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A1 1.55344 0.00000 0.00000 0.00000 0.00000 1.55344 A2 1.87034 0.00000 -0.00000 -0.00000 -0.00000 1.87034 A3 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0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.632735D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618085 5.312599 7.284418 2 9 0 -1.113987 7.942178 3.832597 3 9 0 3.890626 9.618375 3.870344 4 8 0 3.106197 5.627727 4.901535 5 1 0 3.255412 5.388008 3.965255 6 7 0 5.272925 7.439821 0.955632 7 7 0 4.363230 6.039329 2.465095 8 7 0 4.956402 7.080629 3.087595 9 7 0 2.048743 7.544104 8.478211 10 7 0 -0.372924 9.400887 15.457667 11 6 0 4.576197 6.301033 1.188000 12 6 0 5.490175 7.904686 2.173845 13 6 0 4.935425 7.172714 4.539305 14 6 0 3.532489 6.929892 5.061230 15 6 0 2.417088 8.010132 4.922023 16 6 0 1.059373 7.519490 4.584758 17 6 0 0.115847 8.375114 4.148239 18 6 0 0.349433 9.806020 4.257548 19 6 0 1.638442 10.186048 4.202716 20 6 0 2.662370 9.349270 4.360362 21 6 0 3.065462 7.581998 6.293760 22 6 0 2.282550 6.923119 7.359864 23 6 0 0.985078 5.532064 8.862331 24 6 0 1.313404 6.768400 9.347570 25 6 0 0.950690 7.317982 10.667574 26 6 0 0.329465 6.523560 11.640464 27 6 0 -0.014555 7.054573 12.873263 28 6 0 0.265969 8.398111 13.149941 29 6 0 0.891092 9.200936 12.189826 30 6 0 1.229403 8.659391 10.958710 31 6 0 -0.087933 8.953635 14.428303 32 1 0 4.216046 5.648226 0.406190 33 1 0 6.011173 8.812924 2.439999 34 1 0 0.827453 6.468537 4.705266 35 1 0 -0.477351 10.443543 4.565393 36 1 0 3.693270 8.374077 6.689698 37 1 0 0.411174 4.748259 9.334496 38 1 0 0.117559 5.478700 11.441402 39 1 0 -0.494541 6.436496 13.623466 40 1 0 1.106564 10.240194 12.411341 41 1 0 1.713235 9.271466 10.206987 42 1 0 5.320198 8.149230 4.822505 43 1 0 5.578048 6.392526 4.956276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127764 0.000000 3 F 5.946432 5.277993 0.000000 4 O 2.826998 4.930442 4.195706 0.000000 5 H 3.701806 5.062907 4.278845 0.977932 0.000000 6 N 7.611601 7.022958 3.892608 4.852684 4.163908 7 N 5.593732 5.957415 3.873970 2.772325 1.975338 8 N 5.646557 6.176319 2.861596 2.970616 2.555116 9 N 2.567143 5.634097 5.378436 4.193247 5.145053 10 N 9.353086 11.739645 12.348734 11.737672 12.702109 11 C 6.847901 6.485788 4.320849 4.050258 3.207996 12 C 6.915921 6.809392 2.893682 4.278807 3.812740 13 C 4.690461 6.138965 2.742329 2.421625 2.517370 14 C 3.350097 4.911619 2.962163 1.379442 1.911894 15 C 3.673691 3.695938 2.421526 2.480150 2.914400 16 C 3.531387 2.338355 3.596067 2.805103 3.122433 17 C 4.633718 1.341475 3.983953 4.130107 4.337413 18 C 5.564373 2.407506 3.567238 5.047038 5.296129 19 C 5.766091 3.570407 2.346286 4.839518 5.068744 20 C 5.092676 4.064397 1.349499 3.786783 4.024848 21 C 2.868184 4.863624 3.271188 2.399817 3.204935 22 C 1.743842 5.001655 4.693299 2.898243 3.850506 23 C 1.714256 5.959274 7.075315 4.494018 5.399678 24 C 2.543380 6.138803 6.690623 4.927724 5.886101 25 C 3.989075 7.167246 7.754829 6.383602 7.345585 26 C 4.701287 8.065904 9.090352 7.343426 8.292133 27 C 6.077431 9.150422 10.142784 8.678906 9.634455 28 C 6.764094 9.430008 10.036838 9.153039 10.117112 29 C 6.301643 8.686086 8.853544 8.413899 9.368671 30 C 4.985230 7.535739 7.631952 7.028706 7.982172 31 C 8.197727 10.693214 11.302270 10.584112 11.548464 32 H 7.360168 6.738823 5.279048 4.630369 3.695603 33 H 7.417540 7.312006 2.681671 4.964225 4.653029 34 H 2.934845 2.588891 4.472315 2.436833 2.758649 35 H 6.173373 2.683118 4.499247 6.012228 6.312854 36 H 3.746030 5.608857 3.088038 3.329357 4.065823 37 H 2.444981 6.542028 8.104417 5.261916 6.109641 38 H 4.422633 8.091930 9.417742 7.191941 8.108459 39 H 6.775681 9.925316 11.156945 9.470559 10.413573 40 H 7.129389 9.154593 9.004792 9.037176 9.974849 41 H 4.921696 7.098805 6.709278 6.585210 7.511243 42 H 5.273816 6.513181 2.260238 3.356489 3.552825 43 H 4.718877 6.960418 3.799045 2.588042 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616552 6.142314 0.000000 10 N 15.685357 14.231590 13.667626 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418376 12 C 1.321871 2.198724 1.341240 7.191558 14.597071 13 C 3.609427 2.431936 1.454778 4.897535 12.343175 14 C 4.488327 2.867603 2.438336 3.775516 11.377345 15 C 4.920703 3.702435 3.267600 3.605459 10.987182 16 C 5.561557 4.195154 4.197728 4.017267 11.127052 17 C 6.137016 5.131191 5.121682 4.814076 11.366367 18 C 6.382971 5.788904 5.479116 5.081133 11.230699 19 C 5.594174 5.257287 4.679314 5.042625 11.460192 20 C 4.696081 4.176202 3.468320 4.537824 11.505037 21 C 5.778297 4.326974 3.755864 2.409768 9.955303 22 C 7.086855 5.391574 5.042476 1.300380 8.874982 23 C 9.194621 7.252162 7.177537 2.308081 7.765978 24 C 9.303399 7.563163 7.249566 1.377761 6.863453 25 C 10.631011 8.975580 8.576604 2.459708 5.388455 26 C 11.808597 10.034596 9.740145 3.741292 4.831501 27 C 13.043611 11.336916 10.975900 4.879889 3.508955 28 C 13.217001 11.684063 11.179746 5.072739 2.596025 29 C 12.186431 10.799161 10.191813 4.226267 3.509488 30 C 10.858130 9.424812 8.850845 2.840433 4.833000 31 C 14.578865 13.092913 12.552494 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176776 33 H 2.152620 3.226325 2.129031 7.332855 14.510758 34 H 5.896216 4.207648 4.476576 4.108954 11.209537 35 H 7.424177 6.873105 6.558868 5.486168 10.942562 36 H 6.020603 4.873106 4.030341 2.567509 9.719340 37 H 10.054178 8.029588 8.069871 3.351359 7.730135 38 H 11.848003 9.945557 9.786044 4.095835 5.635115 39 H 13.955083 12.176408 11.879909 5.845403 3.488080 40 H 12.507355 11.277453 10.570541 4.860670 3.489044 41 H 10.080371 8.798071 8.124262 2.466781 5.651412 42 H 3.931693 3.305276 2.069823 4.942952 12.127859 43 H 4.146695 2.794014 2.086120 5.117241 12.439595 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060382 3.622119 1.516442 0.000000 15 C 4.639579 4.124011 2.681373 1.558979 0.000000 16 C 5.038914 5.058941 3.891798 2.586688 1.482520 17 C 5.741041 5.744818 4.982673 3.820427 2.455131 18 C 6.290675 5.863797 5.295754 4.364615 2.818145 19 C 5.728198 4.914955 4.479237 3.863549 2.420393 20 C 4.797745 3.855406 3.152172 2.664904 1.472724 21 C 5.476493 4.791352 2.596611 1.470540 1.576499 22 C 6.613600 6.176335 3.880154 2.616507 2.672595 23 C 8.507809 8.406015 6.081573 4.784516 4.870062 24 C 8.800161 8.378478 6.033400 4.829403 4.727101 25 C 10.200040 9.648553 7.311286 6.184448 5.969988 26 C 11.284425 10.870019 8.488977 7.328764 7.190655 27 C 12.577289 12.062433 9.693870 8.580497 8.369480 28 C 12.886576 12.165956 9.871600 8.846077 8.513312 29 C 11.959499 11.097373 8.888239 7.934198 7.521146 30 C 10.593850 9.792732 7.559998 6.563204 6.186576 31 C 14.286218 13.505085 11.233792 10.244269 9.875965 32 H 1.080321 3.136817 4.463654 4.876404 5.404405 33 H 3.152183 1.080358 2.873083 4.069464 4.440987 34 H 5.143180 5.496507 4.171191 2.767088 2.224958 35 H 7.355646 6.912067 6.324330 5.354476 3.798217 36 H 5.945229 4.882839 2.758698 2.182528 2.210378 37 H 9.280298 9.329213 7.024293 5.723892 5.842382 38 H 11.211063 10.983534 8.586062 7.380671 7.361948 39 H 13.430247 13.002547 10.608889 9.474824 9.309620 40 H 12.390267 11.378794 9.275697 8.418274 7.923417 41 H 9.917769 8.981354 6.849079 5.938978 5.478797 42 H 4.144756 2.665351 1.087123 2.177080 2.908143 43 H 3.900254 3.168007 1.093400 2.117567 3.550985 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636093 3.732629 4.058231 3.631793 2.650237 22 C 3.090798 4.137322 4.655365 4.585756 3.876530 23 C 4.717310 5.573254 6.314647 6.618040 6.136130 24 C 4.828359 5.572138 6.005389 6.185101 5.775192 25 C 6.087123 6.657043 6.902194 7.105856 6.843749 26 C 7.162935 7.720578 8.079752 8.393290 8.150274 27 C 8.370710 8.825354 9.051712 9.365730 9.214176 28 C 8.646608 9.002984 9.003546 9.226767 9.159921 29 C 7.790548 8.120968 7.973742 8.082258 8.028695 30 C 6.477311 6.906761 6.855266 6.938403 6.787306 31 C 10.013414 10.298346 10.215777 10.443267 10.444335 32 H 5.561173 6.184697 6.860824 6.453641 5.634457 33 H 5.549169 6.153425 6.028684 4.910541 3.897427 34 H 1.082964 2.109905 3.401138 3.837987 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388276 4.375735 3.700085 2.727555 37 H 5.537139 6.335501 7.166601 7.576998 7.139972 38 H 7.215636 7.847257 8.389709 8.767598 8.461590 39 H 9.235030 9.690755 9.989314 10.361432 10.210555 40 H 8.286125 8.528711 8.200372 8.226016 8.248184 41 H 5.925066 6.329575 6.127114 6.073987 5.923676 42 H 4.313667 5.252707 5.269975 4.253010 2.952579 43 H 4.671884 5.866790 6.283198 5.520793 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613503 2.216790 1.368131 0.000000 25 C 4.865410 3.587578 2.539604 1.475131 0.000000 26 C 6.098624 4.722047 3.021740 2.507079 1.401264 27 C 7.283855 5.974240 4.405096 3.778343 2.422012 28 C 7.450532 6.306124 5.207201 4.267447 2.792431 29 C 6.489410 5.518436 4.953955 3.764837 2.422048 30 C 5.127733 4.132246 3.772887 2.485694 1.400650 31 C 8.831539 7.726902 6.621068 5.705510 4.230506 32 H 6.302920 7.329212 9.053120 9.467228 10.897094 33 H 5.004385 6.455932 8.790451 8.600212 9.774269 34 H 2.961721 3.061183 4.264155 4.677291 6.023774 35 H 4.871059 5.274420 6.687675 6.291477 7.003216 36 H 1.085495 2.131791 4.486834 3.912320 4.945764 37 H 4.931673 3.482993 1.080119 2.212501 2.944767 38 H 6.293824 4.840711 2.721588 2.734502 2.162377 39 H 8.228632 6.868897 5.067117 4.654257 3.406319 40 H 6.951840 6.156569 5.897179 4.634957 3.406515 41 H 4.471707 3.734295 4.039980 2.676527 2.147025 42 H 2.751395 4.143530 6.477887 6.199782 7.344958 43 H 3.084931 4.113280 6.090406 6.132857 7.408633 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919758 13.240231 13.622341 12.748770 11.372899 33 H 11.053124 12.175968 12.160687 11.019297 9.770227 34 H 6.953272 8.232168 8.680499 7.967979 6.638295 35 H 8.128582 8.984430 8.856115 7.845297 6.853518 36 H 6.264957 7.329770 7.313120 6.227946 4.937257 37 H 2.911333 4.245373 5.282057 5.311267 4.313297 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147684 1.083428 42 H 8.604346 9.719699 9.744402 8.660281 7.392420 43 H 8.499598 9.715667 9.968787 9.065262 7.751039 31 32 33 34 35 31 C 0.000000 32 H 15.035612 0.000000 33 H 13.451332 4.168234 0.000000 34 H 10.077256 5.535118 6.123605 0.000000 35 H 9.982407 7.894430 7.019770 4.186018 0.000000 36 H 8.632462 6.869209 4.860576 3.972651 5.117561 37 H 6.624286 9.746879 9.768090 4.956049 7.481316 38 H 4.586827 11.772945 11.263969 6.845382 8.501945 39 H 2.673777 14.053732 13.154530 9.015707 9.904817 40 H 2.673985 13.224171 11.203568 8.584107 8.006811 41 H 4.600515 10.744652 8.888680 6.237784 6.164415 42 H 11.052886 5.194037 2.567932 4.798253 6.240317 43 H 11.330574 4.807527 3.518178 4.757829 7.295985 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614198 2.249179 0.000000 39 H 8.328813 4.697417 2.460375 0.000000 40 H 6.550621 6.333395 4.958905 4.301268 0.000000 41 H 4.134872 4.787066 4.295932 4.958191 2.483075 42 H 2.486737 7.484863 8.832269 10.686513 8.928453 43 H 3.237852 6.969147 8.526950 10.582932 9.506667 41 42 43 41 H 0.000000 42 H 6.577403 0.000000 43 H 7.127064 1.780559 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): 0.3272165 0.0637437 0.0618388 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 2865.8971971805 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2334 1533. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2491 2414. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000031 -0.000000179 -0.000001058 2 9 -0.000000175 0.000001495 0.000000329 3 9 -0.000000142 0.000001371 0.000000850 4 8 -0.000000157 0.000000934 -0.000000961 5 1 -0.000000190 0.000001348 -0.000001073 6 7 -0.000000302 0.000002711 -0.000000216 7 7 -0.000000241 0.000001990 -0.000000845 8 7 -0.000000217 0.000001746 -0.000000382 9 7 0.000000057 -0.000000763 0.000000039 10 7 0.000000492 -0.000003926 0.000000975 11 6 -0.000000304 0.000002580 -0.000000713 12 6 -0.000000266 0.000002146 -0.000000048 13 6 -0.000000143 0.000001043 -0.000000332 14 6 -0.000000115 0.000000806 -0.000000388 15 6 -0.000000077 0.000000919 0.000000215 16 6 -0.000000121 0.000001105 0.000000021 17 6 -0.000000122 0.000001259 0.000000489 18 6 -0.000000079 0.000001328 0.000001102 19 6 -0.000000006 0.000001222 0.000001237 20 6 -0.000000116 0.000001205 0.000000774 21 6 -0.000000050 0.000000288 -0.000000090 22 6 0.000000013 -0.000000209 -0.000000320 23 6 0.000000073 -0.000000815 -0.000000883 24 6 0.000000084 -0.000001102 -0.000000288 25 6 0.000000187 -0.000001723 -0.000000072 26 6 0.000000238 -0.000002125 -0.000000479 27 6 0.000000261 -0.000002810 -0.000000166 28 6 0.000000359 -0.000002885 0.000000422 29 6 0.000000380 -0.000002383 0.000000742 30 6 0.000000239 -0.000001933 0.000000526 31 6 0.000000370 -0.000003377 0.000000890 32 1 -0.000000362 0.000002975 -0.000001006 33 1 -0.000000222 0.000001988 0.000000368 34 1 -0.000000132 0.000001055 -0.000000456 35 1 -0.000000082 0.000001162 0.000001483 36 1 0.000000009 0.000000069 0.000000293 37 1 0.000000066 -0.000001088 -0.000001224 38 1 0.000000169 -0.000002050 -0.000000876 39 1 0.000000297 -0.000003062 -0.000000384 40 1 0.000000360 -0.000002523 0.000001309 41 1 0.000000215 -0.000001531 0.000000828 42 1 -0.000000101 0.000000905 0.000000102 43 1 -0.000000118 0.000000835 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003926 RMS 0.000001147 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 0.000000036 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 29 102 DE= -2.86D-11 DEPred=-4.63D-12 R= 6.18D+00 Trust test= 6.18D+00 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 0 Eigenvalues --- 0.00049 0.00196 0.00264 0.00640 0.00864 Eigenvalues --- 0.01165 0.01388 0.01565 0.01649 0.01791 Eigenvalues --- 0.01829 0.01899 0.01945 0.02073 0.02081 Eigenvalues --- 0.02111 0.02146 0.02153 0.02183 0.02195 Eigenvalues --- 0.02201 0.02208 0.02239 0.02252 0.02386 Eigenvalues --- 0.02521 0.02522 0.02564 0.02591 0.02720 Eigenvalues --- 0.02979 0.03659 0.04552 0.05327 0.05712 Eigenvalues --- 0.05853 0.05977 0.06712 0.06847 0.07514 Eigenvalues --- 0.08230 0.08432 0.09136 0.10135 0.12474 Eigenvalues --- 0.13123 0.14150 0.15118 0.15820 0.15922 Eigenvalues --- 0.15990 0.15998 0.16005 0.16019 0.16070 Eigenvalues --- 0.16326 0.16981 0.19169 0.20082 0.20995 Eigenvalues --- 0.22007 0.22254 0.22693 0.22874 0.23886 Eigenvalues --- 0.24036 0.24322 0.24546 0.24794 0.24976 Eigenvalues --- 0.25182 0.25932 0.26249 0.27827 0.28884 Eigenvalues --- 0.29832 0.30399 0.30677 0.32398 0.32847 Eigenvalues --- 0.33366 0.33836 0.34354 0.34639 0.34969 Eigenvalues --- 0.35055 0.35274 0.35321 0.35346 0.35418 Eigenvalues --- 0.35434 0.35482 0.35564 0.35727 0.35962 Eigenvalues --- 0.36169 0.36471 0.39532 0.40454 0.42508 Eigenvalues --- 0.42629 0.44340 0.45780 0.45932 0.46333 Eigenvalues --- 0.46539 0.47849 0.47995 0.49008 0.50120 Eigenvalues --- 0.50920 0.51809 0.52089 0.52586 0.53984 Eigenvalues --- 0.54699 0.56045 0.56872 0.58489 0.61282 Eigenvalues --- 0.64477 0.68516 1.29898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.28429503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.55206 0.44794 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 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-0.00000 -0.00000 -0.00000 -0.00000 0.01648 D91 0.00695 0.00000 -0.00000 -0.00000 -0.00000 0.00695 D92 -3.12605 -0.00000 -0.00000 0.00000 -0.00000 -3.12605 D93 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D96 3.13748 -0.00000 0.00000 -0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 -0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D99 3.12955 -0.00000 0.00000 -0.00000 -0.00000 3.12955 D100 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D103 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D104 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.358998D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618073 5.312605 7.284413 2 9 0 -1.113990 7.942176 3.832588 3 9 0 3.890621 9.618377 3.870338 4 8 0 3.106195 5.627730 4.901536 5 1 0 3.255416 5.388008 3.965257 6 7 0 5.272933 7.439814 0.955635 7 7 0 4.363243 6.039322 2.465101 8 7 0 4.956405 7.080629 3.087599 9 7 0 2.048738 7.544107 8.478210 10 7 0 -0.372907 9.400879 15.457677 11 6 0 4.576213 6.301022 1.188006 12 6 0 5.490176 7.904686 2.173848 13 6 0 4.935422 7.172719 4.539308 14 6 0 3.532485 6.929896 5.061229 15 6 0 2.417084 8.010134 4.922019 16 6 0 1.059370 7.519491 4.584751 17 6 0 0.115843 8.375113 4.148231 18 6 0 0.349427 9.806020 4.257540 19 6 0 1.638436 10.186048 4.202710 20 6 0 2.662365 9.349271 4.360356 21 6 0 3.065454 7.582003 6.293757 22 6 0 2.282543 6.923124 7.359861 23 6 0 0.985068 5.532069 8.862327 24 6 0 1.313398 6.768403 9.347568 25 6 0 0.950688 7.317983 10.667574 26 6 0 0.329462 6.523560 11.640463 27 6 0 -0.014554 7.054571 12.873264 28 6 0 0.265976 8.398107 13.149946 29 6 0 0.891102 9.200932 12.189832 30 6 0 1.229408 8.659390 10.958714 31 6 0 -0.087920 8.953628 14.428311 32 1 0 4.216071 5.648209 0.406197 33 1 0 6.011166 8.812929 2.440000 34 1 0 0.827451 6.468538 4.705259 35 1 0 -0.477358 10.443542 4.565385 36 1 0 3.693261 8.374083 6.689696 37 1 0 0.411164 4.748264 9.334492 38 1 0 0.117551 5.478702 11.441398 39 1 0 -0.494541 6.436494 13.623466 40 1 0 1.106579 10.240189 12.411350 41 1 0 1.713241 9.271464 10.206992 42 1 0 5.320192 8.149237 4.822507 43 1 0 5.578046 6.392534 4.956284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127759 0.000000 3 F 5.946432 5.277993 0.000000 4 O 2.826998 4.930443 4.195706 0.000000 5 H 3.701807 5.062913 4.278845 0.977932 0.000000 6 N 7.611600 7.022964 3.892611 4.852683 4.163905 7 N 5.593733 5.957429 3.873977 2.772326 1.975338 8 N 5.646558 6.176323 2.861598 2.970615 2.555114 9 N 2.567143 5.634103 5.378439 4.193246 5.145054 10 N 9.353086 11.739664 12.348741 11.737671 12.702109 11 C 6.847901 6.485801 4.320855 4.050257 3.207994 12 C 6.915920 6.809393 2.893681 4.278805 3.812737 13 C 4.690462 6.138966 2.742329 2.421626 2.517369 14 C 3.350097 4.911620 2.962164 1.379442 1.911895 15 C 3.673689 3.695938 2.421526 2.480149 2.914402 16 C 3.531384 2.338355 3.596066 2.805103 3.122437 17 C 4.633713 1.341475 3.983953 4.130108 4.337419 18 C 5.564369 2.407507 3.567238 5.047039 5.296133 19 C 5.766087 3.570407 2.346286 4.839518 5.068747 20 C 5.092674 4.064396 1.349499 3.786783 4.024851 21 C 2.868184 4.863624 3.271189 2.399817 3.204936 22 C 1.743842 5.001656 4.693301 2.898243 3.850507 23 C 1.714256 5.959273 7.075316 4.494018 5.399679 24 C 2.543380 6.138808 6.690626 4.927724 5.886102 25 C 3.989075 7.167256 7.754833 6.383601 7.345586 26 C 4.701287 8.065912 9.090356 7.343426 8.292133 27 C 6.077431 9.150433 10.142789 8.678905 9.634455 28 C 6.764094 9.430024 10.036844 9.153038 10.117112 29 C 6.301644 8.686103 8.853551 8.413898 9.368672 30 C 4.985230 7.535754 7.631958 7.028706 7.982173 31 C 8.197727 10.693231 11.302277 10.584111 11.548465 32 H 7.360169 6.738842 5.279055 4.630369 3.695602 33 H 7.417539 7.312001 2.681664 4.964223 4.653026 34 H 2.934842 2.588891 4.472314 2.436834 2.758653 35 H 6.173367 2.683119 4.499247 6.012228 6.312858 36 H 3.746030 5.608856 3.088041 3.329357 4.065823 37 H 2.444981 6.542027 8.104418 5.261916 6.109642 38 H 4.422632 8.091934 9.417745 7.191940 8.108459 39 H 6.775681 9.925326 11.156950 9.470558 10.413573 40 H 7.129389 9.154613 9.004800 9.037176 9.974851 41 H 4.921696 7.098822 6.709285 6.585209 7.511244 42 H 5.273817 6.513180 2.260237 3.356490 3.552824 43 H 4.718879 6.960419 3.799045 2.588044 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616554 6.142314 0.000000 10 N 15.685360 14.231592 13.667624 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815399 15.418379 12 C 1.321871 2.198724 1.341240 7.191557 14.597070 13 C 3.609427 2.431936 1.454778 4.897532 12.343170 14 C 4.488327 2.867606 2.438336 3.775515 11.377345 15 C 4.920705 3.702442 3.267602 3.605462 10.987189 16 C 5.561560 4.195164 4.197731 4.017272 11.127064 17 C 6.137022 5.131204 5.121686 4.814081 11.366382 18 C 6.382979 5.788917 5.479120 5.081137 11.230716 19 C 5.594181 5.257299 4.679318 5.042629 11.460204 20 C 4.696086 4.176211 3.468323 4.537827 11.505045 21 C 5.778298 4.326977 3.755865 2.409768 9.955303 22 C 7.086855 5.391576 5.042476 1.300380 8.874982 23 C 9.194621 7.252163 7.177537 2.308081 7.765979 24 C 9.303400 7.563165 7.249565 1.377761 6.863453 25 C 10.631012 8.975582 8.576603 2.459708 5.388455 26 C 11.808597 10.034597 9.740144 3.741292 4.831501 27 C 13.043612 11.336917 10.975898 4.879889 3.508956 28 C 13.217003 11.684065 11.179745 5.072739 2.596025 29 C 12.186434 10.799164 10.191811 4.226267 3.509488 30 C 10.858133 9.424815 8.850844 2.840433 4.833000 31 C 14.578867 13.092915 12.552493 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570248 16.176783 33 H 2.152620 3.226325 2.129031 7.332852 14.510754 34 H 5.896217 4.207655 4.476577 4.108960 11.209548 35 H 7.424185 6.873119 6.558873 5.486172 10.942581 36 H 6.020604 4.873108 4.030342 2.567508 9.719338 37 H 10.054177 8.029588 8.069870 3.351359 7.730135 38 H 11.848002 9.945557 9.786042 4.095835 5.635115 39 H 13.955083 12.176408 11.879908 5.845403 3.488080 40 H 12.507358 11.277456 10.570540 4.860670 3.489044 41 H 10.080374 8.798075 8.124261 2.466781 5.651412 42 H 3.931693 3.305277 2.069824 4.942950 12.127853 43 H 4.146695 2.794011 2.086120 5.117235 12.439583 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060383 3.622118 1.516442 0.000000 15 C 4.639586 4.124010 2.681373 1.558979 0.000000 16 C 5.038922 5.058940 3.891799 2.586688 1.482521 17 C 5.741054 5.744819 4.982674 3.820428 2.455131 18 C 6.290689 5.863799 5.295754 4.364615 2.818145 19 C 5.728211 4.914956 4.479237 3.863549 2.420393 20 C 4.797754 3.855406 3.152172 2.664904 1.472724 21 C 5.476496 4.791352 2.596610 1.470540 1.576498 22 C 6.613602 6.176335 3.880153 2.616507 2.672596 23 C 8.507810 8.406014 6.081572 4.784516 4.870062 24 C 8.800163 8.378477 6.033398 4.829402 4.727103 25 C 10.200042 9.648552 7.311283 6.184448 5.969992 26 C 11.284427 10.870017 8.488974 7.328764 7.190658 27 C 12.577291 12.062431 9.693866 8.580496 8.369484 28 C 12.886580 12.165955 9.871595 8.846076 8.513318 29 C 11.959503 11.097373 8.888234 7.934198 7.521153 30 C 10.593854 9.792732 7.559994 6.563204 6.186582 31 C 14.286222 13.505084 11.233787 10.244269 9.875971 32 H 1.080321 3.136817 4.463654 4.876406 5.404414 33 H 3.152183 1.080358 2.873084 4.069462 4.440982 34 H 5.143185 5.496505 4.171192 2.767089 2.224958 35 H 7.355661 6.912069 6.324330 5.354476 3.798217 36 H 5.945232 4.882839 2.758697 2.182528 2.210378 37 H 9.280298 9.329211 7.024292 5.723892 5.842382 38 H 11.211063 10.983532 8.586060 7.380670 7.361950 39 H 13.430249 13.002545 10.608886 9.474824 9.309623 40 H 12.390273 11.378794 9.275692 8.418274 7.923424 41 H 9.917774 8.981354 6.849074 5.938978 5.478804 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900252 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636093 3.732628 4.058230 3.631792 2.650237 22 C 3.090799 4.137322 4.655364 4.585756 3.876530 23 C 4.717311 5.573254 6.314646 6.618040 6.136131 24 C 4.828363 5.572142 6.005392 6.185105 5.775195 25 C 6.087130 6.657051 6.902201 7.105862 6.843754 26 C 7.162940 7.720584 8.079758 8.393295 8.150278 27 C 8.370717 8.825363 9.051721 9.365737 9.214182 28 C 8.646618 9.002997 9.003559 9.226778 9.159928 29 C 7.790559 8.120982 7.973757 8.082270 8.028703 30 C 6.477321 6.906773 6.855279 6.938414 6.787314 31 C 10.013425 10.298361 10.215792 10.443279 10.444343 32 H 5.561185 6.184715 6.860843 6.453657 5.634469 33 H 5.549165 6.153419 6.028678 4.910536 3.897422 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388276 4.375734 3.700084 2.727556 37 H 5.537139 6.335500 7.166599 7.576997 7.139972 38 H 7.215639 7.847260 8.389711 8.767600 8.461592 39 H 9.235036 9.690763 9.989322 10.361438 10.210560 40 H 8.286137 8.528728 8.200390 8.226031 8.248194 41 H 5.925078 6.329590 6.127129 6.073999 5.923684 42 H 4.313666 5.252706 5.269973 4.253008 2.952577 43 H 4.671885 5.866791 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613503 2.216790 1.368131 0.000000 25 C 4.865410 3.587578 2.539604 1.475131 0.000000 26 C 6.098624 4.722047 3.021740 2.507079 1.401264 27 C 7.283855 5.974240 4.405096 3.778343 2.422012 28 C 7.450532 6.306124 5.207201 4.267447 2.792431 29 C 6.489410 5.518436 4.953956 3.764837 2.422048 30 C 5.127733 4.132246 3.772887 2.485694 1.400650 31 C 8.831539 7.726902 6.621068 5.705510 4.230506 32 H 6.302924 7.329215 9.053122 9.467231 10.897098 33 H 5.004382 6.455930 8.790449 8.600210 9.774266 34 H 2.961721 3.061185 4.264157 4.677296 6.023782 35 H 4.871057 5.274419 6.687673 6.291481 7.003224 36 H 1.085495 2.131790 4.486834 3.912319 4.945763 37 H 4.931673 3.482993 1.080119 2.212501 2.944767 38 H 6.293824 4.840711 2.721588 2.734502 2.162377 39 H 8.228632 6.868897 5.067116 4.654257 3.406319 40 H 6.951840 6.156570 5.897179 4.634957 3.406515 41 H 4.471707 3.734295 4.039980 2.676527 2.147025 42 H 2.751395 4.143529 6.477886 6.199780 7.344955 43 H 3.084929 4.113278 6.090404 6.132852 7.408626 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919761 13.240234 13.622347 12.748778 11.372906 33 H 11.053121 12.175965 12.160684 11.019294 9.770224 34 H 6.953278 8.232175 8.680509 7.967990 6.638306 35 H 8.128588 8.984440 8.856130 7.845314 6.853532 36 H 6.264956 7.329769 7.313118 6.227943 4.937255 37 H 2.911332 4.245373 5.282057 5.311268 4.313297 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147684 1.083428 42 H 8.604344 9.719696 9.744397 8.660276 7.392415 43 H 8.499591 9.715659 9.968777 9.065250 7.751029 31 32 33 34 35 31 C 0.000000 32 H 15.035618 0.000000 33 H 13.451329 4.168234 0.000000 34 H 10.077267 5.535126 6.123600 0.000000 35 H 9.982425 7.894450 7.019765 4.186018 0.000000 36 H 8.632460 6.869213 4.860575 3.972652 5.117559 37 H 6.624286 9.746880 9.768088 4.956050 7.481313 38 H 4.586827 11.772946 11.263967 6.845385 8.501947 39 H 2.673777 14.053735 13.154527 9.015714 9.904825 40 H 2.673985 13.224180 11.203565 8.584119 8.006833 41 H 4.600515 10.744660 8.888677 6.237795 6.164432 42 H 11.052881 5.194037 2.567932 4.798252 6.240315 43 H 11.330563 4.807525 3.518181 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614198 2.249178 0.000000 39 H 8.328812 4.697416 2.460375 0.000000 40 H 6.550618 6.333395 4.958905 4.301268 0.000000 41 H 4.134869 4.787066 4.295932 4.958191 2.483075 42 H 2.486736 7.484863 8.832267 10.686510 8.928446 43 H 3.237849 6.969146 8.526945 10.582924 9.506654 41 42 43 41 H 0.000000 42 H 6.577398 0.000000 43 H 7.127053 1.780559 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): 0.3272160 0.0637436 0.0618388 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 2865.8967567269 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000010 0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2150 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2680 2473. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 0.000000009 -0.000000168 -0.000001067 2 9 -0.000000210 0.000001487 0.000000322 3 9 -0.000000183 0.000001357 0.000000876 4 8 -0.000000140 0.000000873 -0.000000941 5 1 -0.000000216 0.000001351 -0.000001086 6 7 -0.000000344 0.000002682 -0.000000182 7 7 -0.000000322 0.000001997 -0.000000818 8 7 -0.000000180 0.000001699 -0.000000397 9 7 0.000000011 -0.000000728 0.000000077 10 7 0.000000446 -0.000003889 0.000000993 11 6 -0.000000323 0.000002683 -0.000000778 12 6 -0.000000181 0.000002131 -0.000000043 13 6 -0.000000112 0.000001045 -0.000000296 14 6 -0.000000100 0.000000864 -0.000000397 15 6 -0.000000161 0.000000977 0.000000149 16 6 -0.000000044 0.000001063 0.000000048 17 6 -0.000000115 0.000001285 0.000000492 18 6 -0.000000089 0.000001320 0.000001092 19 6 0.000000068 0.000001179 0.000001268 20 6 -0.000000105 0.000001236 0.000000736 21 6 -0.000000020 0.000000269 -0.000000047 22 6 0.000000023 -0.000000272 -0.000000366 23 6 0.000000081 -0.000000821 -0.000000839 24 6 0.000000092 -0.000001091 -0.000000306 25 6 0.000000206 -0.000001720 -0.000000084 26 6 0.000000257 -0.000002130 -0.000000452 27 6 0.000000282 -0.000002756 -0.000000150 28 6 0.000000324 -0.000002825 0.000000496 29 6 0.000000315 -0.000002421 0.000000791 30 6 0.000000227 -0.000001927 0.000000537 31 6 0.000000455 -0.000003477 0.000000718 32 1 -0.000000401 0.000002991 -0.000000995 33 1 -0.000000198 0.000001969 0.000000365 34 1 -0.000000145 0.000001067 -0.000000452 35 1 -0.000000102 0.000001172 0.000001485 36 1 0.000000008 0.000000071 0.000000282 37 1 0.000000064 -0.000001094 -0.000001237 38 1 0.000000190 -0.000002060 -0.000000869 39 1 0.000000313 -0.000003063 -0.000000389 40 1 0.000000334 -0.000002528 0.000001289 41 1 0.000000204 -0.000001522 0.000000820 42 1 -0.000000094 0.000000896 0.000000088 43 1 -0.000000123 0.000000828 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003889 RMS 0.000001147 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 0.000000039 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 29 103 DE= -1.23D-11 DEPred=-5.36D-12 R= 2.29D+00 Trust test= 2.29D+00 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 --- 0.00040 0.00193 0.00276 0.00661 0.00888 Eigenvalues --- 0.01110 0.01440 0.01564 0.01665 0.01790 Eigenvalues --- 0.01830 0.01896 0.01947 0.02077 0.02081 Eigenvalues --- 0.02111 0.02146 0.02153 0.02180 0.02184 Eigenvalues --- 0.02200 0.02208 0.02239 0.02252 0.02391 Eigenvalues --- 0.02522 0.02525 0.02565 0.02587 0.02753 Eigenvalues --- 0.02972 0.03659 0.04565 0.05310 0.05713 Eigenvalues --- 0.05901 0.05953 0.06705 0.06832 0.07509 Eigenvalues --- 0.08195 0.08385 0.09150 0.10465 0.12546 Eigenvalues --- 0.13076 0.14321 0.15093 0.15814 0.15913 Eigenvalues --- 0.15988 0.15998 0.16006 0.16021 0.16080 Eigenvalues --- 0.16393 0.17007 0.19170 0.20015 0.21011 Eigenvalues --- 0.22006 0.22239 0.22763 0.22844 0.23865 Eigenvalues --- 0.24046 0.24348 0.24525 0.24817 0.24979 Eigenvalues --- 0.25223 0.25927 0.26312 0.27810 0.28860 Eigenvalues --- 0.29749 0.30185 0.30641 0.32395 0.32784 Eigenvalues --- 0.33392 0.33692 0.34337 0.34631 0.34968 Eigenvalues --- 0.35057 0.35270 0.35311 0.35344 0.35417 Eigenvalues --- 0.35431 0.35478 0.35563 0.35728 0.35961 Eigenvalues --- 0.36172 0.36434 0.39594 0.40439 0.42511 Eigenvalues --- 0.42623 0.43993 0.45794 0.46040 0.46408 Eigenvalues --- 0.46558 0.47894 0.48038 0.49008 0.50155 Eigenvalues --- 0.50915 0.51896 0.52036 0.52597 0.53992 Eigenvalues --- 0.54607 0.56023 0.56845 0.58505 0.61233 Eigenvalues --- 0.64486 0.68237 1.29897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.04009134D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.97413427D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 -0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 0.00000 0.00000 0.00000 2.51659 R32 2.79248 0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 -0.00000 0.00000 -0.00000 -0.00000 2.58539 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 -0.00000 0.00000 -0.00000 -0.00000 2.78759 R37 2.64800 -0.00000 0.00000 -0.00000 -0.00000 2.64800 R38 2.64685 -0.00000 0.00000 -0.00000 -0.00000 2.64685 R39 2.61856 0.00000 0.00000 -0.00000 -0.00000 2.61856 R40 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R41 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R42 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R43 2.64368 0.00000 0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 -0.00000 0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 -0.00000 0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 -0.00000 0.00000 -0.00000 -0.00000 1.87034 A3 1.79467 0.00000 0.00000 0.00000 0.00000 1.79467 A4 1.79475 -0.00000 0.00000 -0.00000 -0.00000 1.79475 A5 1.91189 0.00000 0.00000 -0.00000 -0.00000 1.91189 A6 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A7 2.27402 -0.00000 0.00000 -0.00000 -0.00000 2.27402 A8 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99894 0.00000 0.00000 -0.00000 -0.00000 1.99894 A10 2.15931 0.00000 0.00000 0.00000 0.00000 2.15931 A11 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21673 0.00000 0.00000 -0.00000 -0.00000 2.21673 A14 2.14194 0.00000 0.00000 0.00000 0.00000 2.14194 A15 1.92480 -0.00000 0.00000 -0.00000 -0.00000 1.92480 A16 1.88779 -0.00000 0.00000 -0.00000 -0.00000 1.88779 A17 1.90383 0.00000 0.00000 0.00000 0.00000 1.90383 A18 1.96234 0.00000 0.00000 0.00000 0.00000 1.96234 A19 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A20 1.91090 -0.00000 0.00000 0.00000 0.00000 1.91090 A21 1.97927 -0.00000 0.00000 -0.00000 -0.00000 1.97927 A22 2.00717 -0.00000 0.00000 0.00000 0.00000 2.00717 A23 2.00148 -0.00000 0.00000 0.00000 0.00000 2.00148 A24 2.11792 0.00000 0.00000 -0.00000 -0.00000 2.11791 A25 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A26 2.03335 -0.00000 0.00000 -0.00000 -0.00000 2.03334 A27 2.14713 0.00000 0.00000 -0.00000 -0.00000 2.14713 A28 1.94625 0.00000 0.00000 0.00000 0.00000 1.94626 A29 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A30 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A31 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A32 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A33 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A34 2.11021 0.00000 0.00000 -0.00000 -0.00000 2.11021 A35 2.07440 0.00000 0.00000 0.00000 0.00000 2.07440 A36 2.08110 -0.00000 0.00000 -0.00000 -0.00000 2.08110 A37 2.01416 -0.00000 0.00000 0.00000 0.00000 2.01416 A38 2.06650 0.00000 0.00000 -0.00000 -0.00000 2.06650 A39 2.18219 0.00000 0.00000 -0.00000 -0.00000 2.18219 A40 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15857 A41 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 A42 2.13119 0.00000 0.00000 -0.00000 -0.00000 2.13118 A43 2.08110 -0.00000 0.00000 0.00000 0.00000 2.08110 A44 2.18367 -0.00000 0.00000 0.00000 0.00000 2.18367 A45 2.03266 0.00000 0.00000 0.00000 0.00000 2.03266 A46 2.13050 -0.00000 0.00000 -0.00000 -0.00000 2.13050 A47 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A48 1.94832 0.00000 0.00000 0.00000 0.00000 1.94832 A49 1.99295 -0.00000 0.00000 0.00000 0.00000 1.99295 A50 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A51 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A54 2.25007 -0.00000 0.00000 0.00000 0.00000 2.25007 A55 1.99662 0.00000 0.00000 -0.00000 -0.00000 1.99662 A56 2.07843 0.00000 0.00000 -0.00000 -0.00000 2.07843 A57 2.20811 -0.00000 0.00000 0.00000 0.00000 2.20811 A58 2.11656 -0.00000 0.00000 0.00000 0.00000 2.11656 A59 2.08734 0.00000 0.00000 -0.00000 -0.00000 2.08734 A60 2.07928 0.00000 0.00000 -0.00000 -0.00000 2.07928 A61 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A62 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A63 2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A64 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A65 2.10262 0.00000 0.00000 0.00000 0.00000 2.10262 A66 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A67 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A68 2.09098 0.00000 0.00000 -0.00000 -0.00000 2.09098 A69 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A70 2.08765 -0.00000 0.00000 0.00000 0.00000 2.08765 A71 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A74 2.07795 0.00000 0.00000 -0.00000 -0.00000 2.07795 A75 2.09932 -0.00000 0.00000 0.00000 0.00000 2.09932 A76 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00907 0.00000 0.00000 -0.00000 -0.00000 0.00907 D2 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D3 -0.01021 0.00000 0.00000 0.00000 0.00000 -0.01021 D4 3.12741 -0.00000 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0.00000 -0.00000 -0.00000 2.45235 D42 -0.06735 -0.00000 0.00000 -0.00000 -0.00000 -0.06735 D43 0.07414 -0.00000 0.00000 -0.00000 -0.00000 0.07413 D44 2.66745 0.00000 0.00000 0.00000 0.00000 2.66745 D45 -2.39448 -0.00000 0.00000 -0.00001 -0.00001 -2.39449 D46 0.19883 0.00000 0.00000 -0.00000 -0.00000 0.19883 D47 -2.87590 -0.00000 0.00000 0.00000 0.00000 -2.87589 D48 0.28044 -0.00000 0.00000 0.00000 0.00000 0.28044 D49 -0.28707 -0.00000 0.00000 0.00000 0.00000 -0.28706 D50 2.86927 -0.00000 0.00000 0.00000 0.00000 2.86927 D51 2.29126 0.00000 0.00000 0.00000 0.00000 2.29126 D52 -0.83559 0.00000 0.00000 0.00001 0.00001 -0.83558 D53 0.07328 -0.00000 0.00000 -0.00001 -0.00001 0.07327 D54 3.07233 -0.00000 0.00000 -0.00000 -0.00000 3.07233 D55 -2.47346 0.00000 0.00000 -0.00001 -0.00001 -2.47346 D56 0.52560 0.00000 0.00000 -0.00000 -0.00000 0.52559 D57 1.24221 0.00000 0.00000 -0.00001 -0.00001 1.24220 D58 -2.04192 0.00000 0.00000 -0.00000 -0.00000 -2.04193 D59 -0.20288 0.00000 0.00000 -0.00000 -0.00000 -0.20288 D60 -2.55640 0.00000 0.00000 -0.00000 -0.00000 -2.55640 D61 2.32291 0.00000 0.00000 -0.00000 -0.00000 2.32291 D62 -0.03062 0.00000 0.00000 0.00000 0.00000 -0.03061 D63 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D64 -0.20872 0.00000 0.00000 -0.00000 -0.00000 -0.20872 D65 -0.02157 -0.00000 0.00000 -0.00000 -0.00000 -0.02157 D66 2.91802 0.00000 0.00000 -0.00000 -0.00000 2.91802 D67 -2.83055 -0.00000 0.00000 -0.00000 -0.00000 -2.83055 D68 0.51542 0.00000 0.00000 -0.00000 -0.00000 0.51542 D69 0.50887 -0.00000 0.00000 -0.00000 -0.00000 0.50887 D70 -2.42834 -0.00000 0.00000 -0.00000 -0.00000 -2.42834 D71 -0.27323 0.00000 0.00000 0.00000 0.00000 -0.27323 D72 2.64857 -0.00000 0.00000 0.00000 0.00000 2.64857 D73 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 D74 -0.25356 0.00000 0.00000 0.00000 0.00000 -0.25356 D75 -0.12378 0.00000 0.00000 0.00002 0.00002 -0.12376 D76 3.00471 0.00000 0.00000 0.00002 0.00002 3.00473 D77 1.19502 0.00000 0.00000 0.00002 0.00002 1.19505 D78 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0.00000 0.00000 0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12955 0.00000 0.00000 0.00000 0.00000 3.12955 D100 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D104 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.160104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618122 5.312582 7.284432 2 9 0 -1.113985 7.942172 3.832631 3 9 0 3.890629 9.618372 3.870349 4 8 0 3.106206 5.627722 4.901535 5 1 0 3.255407 5.388009 3.965250 6 7 0 5.272905 7.439836 0.955620 7 7 0 4.363201 6.039348 2.465081 8 7 0 4.956394 7.080633 3.087584 9 7 0 2.048756 7.544098 8.478213 10 7 0 -0.372970 9.400908 15.457642 11 6 0 4.576162 6.301058 1.187986 12 6 0 5.490173 7.904688 2.173836 13 6 0 4.935431 7.172709 4.539294 14 6 0 3.532499 6.929886 5.061230 15 6 0 2.417098 8.010126 4.922033 16 6 0 1.059381 7.519485 4.584776 17 6 0 0.115851 8.375108 4.148263 18 6 0 0.349438 9.806014 4.257571 19 6 0 1.638446 10.186043 4.202733 20 6 0 2.662376 9.349265 4.360372 21 6 0 3.065480 7.581990 6.293764 22 6 0 2.282573 6.923109 7.359870 23 6 0 0.985109 5.532050 8.862342 24 6 0 1.313420 6.768393 9.347574 25 6 0 0.950694 7.317980 10.667573 26 6 0 0.329451 6.523566 11.640456 27 6 0 -0.014582 7.054584 12.873249 28 6 0 0.265948 8.398121 13.149928 29 6 0 0.891091 9.200938 12.189819 30 6 0 1.229414 8.659388 10.958709 31 6 0 -0.087967 8.953651 14.428283 32 1 0 4.215994 5.648262 0.406174 33 1 0 6.011187 8.812917 2.439992 34 1 0 0.827461 6.468532 4.705288 35 1 0 -0.477345 10.443537 4.565421 36 1 0 3.693290 8.374068 6.689700 37 1 0 0.411214 4.748241 9.334511 38 1 0 0.117536 5.478707 11.441393 39 1 0 -0.494584 6.436513 13.623447 40 1 0 1.106568 10.240195 12.411334 41 1 0 1.713261 9.271457 10.206991 42 1 0 5.320209 8.149222 4.822498 43 1 0 5.578057 6.392517 4.956255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127776 0.000000 3 F 5.946434 5.277995 0.000000 4 O 2.826996 4.930441 4.195706 0.000000 5 H 3.701804 5.062897 4.278842 0.977932 0.000000 6 N 7.611603 7.022955 3.892602 4.852688 4.163913 7 N 5.593728 5.957390 3.873954 2.772324 1.975338 8 N 5.646556 6.176313 2.861590 2.970617 2.555119 9 N 2.567143 5.634077 5.378431 4.193248 5.145052 10 N 9.353087 11.739587 12.348721 11.737675 12.702108 11 C 6.847900 6.485767 4.320833 4.050259 3.207998 12 C 6.915923 6.809399 2.893685 4.278811 3.812745 13 C 4.690457 6.138964 2.742328 2.421625 2.517372 14 C 3.350095 4.911619 2.962163 1.379442 1.911894 15 C 3.673696 3.695938 2.421525 2.480150 2.914395 16 C 3.531396 2.338355 3.596067 2.805102 3.122424 17 C 4.633729 1.341475 3.983954 4.130106 4.337403 18 C 5.564385 2.407506 3.567238 5.047038 5.296119 19 C 5.766100 3.570408 2.346286 4.839518 5.068737 20 C 5.092682 4.064397 1.349499 3.786783 4.024843 21 C 2.868184 4.863624 3.271187 2.399818 3.204934 22 C 1.743842 5.001651 4.693298 2.898244 3.850504 23 C 1.714256 5.959269 7.075313 4.494018 5.399676 24 C 2.543381 6.138783 6.690618 4.927726 5.886100 25 C 3.989075 7.167213 7.754822 6.383604 7.345584 26 C 4.701287 8.065859 9.090345 7.343430 8.292134 27 C 6.077431 9.150370 10.142775 8.678910 9.634456 28 C 6.764094 9.429960 10.036827 9.153042 10.117111 29 C 6.301644 8.686048 8.853534 8.413899 9.368669 30 C 4.985230 7.535709 7.631943 7.028706 7.982170 31 C 8.197727 10.693160 11.302259 10.584115 11.548463 32 H 7.360167 6.738791 5.279029 4.630369 3.695604 33 H 7.417545 7.312026 2.681688 4.964230 4.653036 34 H 2.934852 2.588891 4.472316 2.436833 2.758642 35 H 6.173387 2.683117 4.499247 6.012228 6.312845 36 H 3.746028 5.608857 3.088037 3.329357 4.065823 37 H 2.444981 6.542026 8.104416 5.261915 6.109639 38 H 4.422633 8.091883 9.417736 7.191947 8.108462 39 H 6.775681 9.925258 11.156936 9.470564 10.413575 40 H 7.129389 9.154558 9.004781 9.037177 9.974846 41 H 4.921696 7.098787 6.709270 6.585208 7.511239 42 H 5.273812 6.513183 2.260240 3.356489 3.552827 43 H 4.718871 6.960415 3.799045 2.588040 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616547 6.142316 0.000000 10 N 15.685355 14.231587 13.667631 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815392 15.418368 12 C 1.321871 2.198724 1.341240 7.191562 14.597076 13 C 3.609427 2.431936 1.454778 4.897541 12.343189 14 C 4.488329 2.867597 2.438335 3.775517 11.377347 15 C 4.920701 3.702418 3.267597 3.605451 10.987166 16 C 5.561556 4.195134 4.197725 4.017253 11.127021 17 C 6.137012 5.131166 5.121676 4.814059 11.366321 18 C 6.382963 5.788877 5.479108 5.081118 11.230653 19 C 5.594165 5.257262 4.679306 5.042614 11.460158 20 C 4.696075 4.176181 3.468314 4.537816 11.505016 21 C 5.778297 4.326966 3.755863 2.409768 9.955304 22 C 7.086855 5.391569 5.042476 1.300380 8.874982 23 C 9.194623 7.252159 7.177537 2.308080 7.765979 24 C 9.303400 7.563160 7.249567 1.377761 6.863453 25 C 10.631010 8.975576 8.576607 2.459708 5.388455 26 C 11.808599 10.034596 9.740151 3.741293 4.831501 27 C 13.043612 11.336915 10.975906 4.879890 3.508956 28 C 13.216999 11.684060 11.179751 5.072739 2.596025 29 C 12.186427 10.799154 10.191814 4.226266 3.509488 30 C 10.858127 9.424805 8.850845 2.840432 4.833000 31 C 14.578863 13.092909 12.552499 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570235 16.176763 33 H 2.152619 3.226325 2.129031 7.332863 14.510769 34 H 5.896220 4.207634 4.476575 4.108938 11.209505 35 H 7.424168 6.873078 6.558861 5.486153 10.942506 36 H 6.020601 4.873100 4.030340 2.567513 9.719346 37 H 10.054180 8.029585 8.069871 3.351359 7.730135 38 H 11.848007 9.945560 9.786053 4.095837 5.635115 39 H 13.955086 12.176409 11.879918 5.845404 3.488080 40 H 12.507348 11.277444 10.570540 4.860669 3.489044 41 H 10.080365 8.798061 8.124258 2.466779 5.651412 42 H 3.931693 3.305276 2.069823 4.942958 12.127873 43 H 4.146694 2.794021 2.086121 5.117254 12.439625 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060379 3.622123 1.516442 0.000000 15 C 4.639567 4.124015 2.681373 1.558979 0.000000 16 C 5.038899 5.058947 3.891797 2.586687 1.482520 17 C 5.741019 5.744824 4.982672 3.820427 2.455131 18 C 6.290649 5.863801 5.295753 4.364615 2.818144 19 C 5.728174 4.914957 4.479237 3.863549 2.420393 20 C 4.797726 3.855409 3.152172 2.664904 1.472724 21 C 5.476488 4.791355 2.596611 1.470539 1.576499 22 C 6.613597 6.176339 3.880156 2.616507 2.672594 23 C 8.507807 8.406018 6.081574 4.784516 4.870061 24 C 8.800157 8.378482 6.033406 4.829403 4.727095 25 C 10.200035 9.648558 7.311294 6.184449 5.969978 26 C 11.284423 10.870026 8.488989 7.328767 7.190643 27 C 12.577285 12.062440 9.693884 8.580500 8.369466 28 C 12.886570 12.165961 9.871612 8.846079 8.513298 29 C 11.959490 11.097376 8.888247 7.934198 7.521133 30 C 10.593841 9.792734 7.560004 6.563203 6.186566 31 C 14.286211 13.505090 11.233806 10.244271 9.875950 32 H 1.080321 3.136817 4.463654 4.876400 5.404388 33 H 3.152182 1.080358 2.873083 4.069471 4.441000 34 H 5.143172 5.496516 4.171191 2.767088 2.224958 35 H 7.355619 6.912070 6.324329 5.354477 3.798218 36 H 5.945224 4.882841 2.758699 2.182528 2.210378 37 H 9.280296 9.329215 7.024293 5.723891 5.842382 38 H 11.211064 10.983544 8.586077 7.380675 7.361937 39 H 13.430246 13.002556 10.608905 9.474828 9.309606 40 H 12.390256 11.378795 9.275704 8.418273 7.923404 41 H 9.917758 8.981353 6.849081 5.938976 5.478788 42 H 4.144755 2.665351 1.087123 2.177080 2.908145 43 H 3.900258 3.168003 1.093400 2.117567 3.550985 16 17 18 19 20 16 C 0.000000 17 C 1.346434 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366590 1.344981 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636092 3.732629 4.058233 3.631795 2.650238 22 C 3.090794 4.137319 4.655364 4.585756 3.876529 23 C 4.717306 5.573251 6.314646 6.618040 6.136130 24 C 4.828345 5.572122 6.005375 6.185092 5.775186 25 C 6.087103 6.657017 6.902169 7.105839 6.843738 26 C 7.162909 7.720543 8.079719 8.393267 8.150260 27 C 8.370681 8.825314 9.051673 9.365703 9.214160 28 C 8.646581 9.002945 9.003507 9.226740 9.159904 29 C 7.790525 8.120937 7.973711 8.082235 8.028680 30 C 6.477292 6.906736 6.855243 6.938386 6.787294 31 C 10.013384 10.298304 10.215734 10.443236 10.444316 32 H 5.561151 6.184666 6.860789 6.453609 5.634433 33 H 5.549185 6.153443 6.028702 4.910560 3.897444 34 H 1.082964 2.109905 3.401138 3.837987 3.432856 35 H 3.303329 2.191871 1.088475 2.162041 3.331265 36 H 3.478289 4.388277 4.375737 3.700087 2.727556 37 H 5.537137 6.335500 7.166603 7.577000 7.139972 38 H 7.215610 7.847221 8.389675 8.767575 8.461577 39 H 9.234998 9.690711 9.989271 10.361402 10.210538 40 H 8.286103 8.528682 8.200342 8.225994 8.248169 41 H 5.925053 6.329560 6.127100 6.073976 5.923667 42 H 4.313669 5.252709 5.269978 4.253013 2.952582 43 H 4.671883 5.866789 6.283198 5.520794 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098626 4.722048 3.021739 2.507079 1.401264 27 C 7.283856 5.974240 4.405095 3.778343 2.422012 28 C 7.450533 6.306124 5.207201 4.267447 2.792431 29 C 6.489409 5.518435 4.953956 3.764837 2.422048 30 C 5.127732 4.132245 3.772888 2.485694 1.400650 31 C 8.831539 7.726902 6.621068 5.705510 4.230506 32 H 6.302912 7.329205 9.053116 9.467221 10.897084 33 H 5.004391 6.455939 8.790457 8.600220 9.774278 34 H 2.961718 3.061177 4.264147 4.677275 6.023752 35 H 4.871061 5.274420 6.687675 6.291463 7.003189 36 H 1.085495 2.131791 4.486835 3.912323 4.945768 37 H 4.931673 3.482993 1.080119 2.212501 2.944767 38 H 6.293826 4.840713 2.721586 2.734503 2.162377 39 H 8.228634 6.868898 5.067116 4.654257 3.406319 40 H 6.951839 6.156568 5.897180 4.634957 3.406515 41 H 4.471704 3.734293 4.039981 2.676527 2.147024 42 H 2.751396 4.143531 6.477887 6.199787 7.344966 43 H 3.084934 4.113284 6.090409 6.132869 7.408651 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919751 13.240222 13.622329 12.748756 11.372886 33 H 11.053136 12.175980 12.160698 11.019305 9.770234 34 H 6.953244 8.232137 8.680470 7.967955 6.638275 35 H 8.128543 8.984384 8.856070 7.845260 6.853491 36 H 6.264963 7.329777 7.313125 6.227949 4.937260 37 H 2.911330 4.245372 5.282057 5.311269 4.313298 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147684 1.083428 42 H 8.604358 9.719713 9.744414 8.660290 7.392426 43 H 8.499622 9.715695 9.968812 9.065281 7.751055 31 32 33 34 35 31 C 0.000000 32 H 15.035599 0.000000 33 H 13.451343 4.168234 0.000000 34 H 10.077225 5.535104 6.123620 0.000000 35 H 9.982356 7.894392 7.019788 4.186018 0.000000 36 H 8.632468 6.869202 4.860582 3.972649 5.117564 37 H 6.624286 9.746876 9.768095 4.956044 7.481319 38 H 4.586827 11.772942 11.263982 6.845353 8.501906 39 H 2.673777 14.053725 13.154544 9.015675 9.904764 40 H 2.673985 13.224154 11.203575 8.584084 8.006777 41 H 4.600515 10.744637 8.888684 6.237769 6.164400 42 H 11.052899 5.194036 2.567932 4.798254 6.240321 43 H 11.330602 4.807533 3.518170 4.757828 7.295986 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614206 2.249173 0.000000 39 H 8.328821 4.697414 2.460374 0.000000 40 H 6.550623 6.333397 4.958905 4.301268 0.000000 41 H 4.134871 4.787069 4.295932 4.958191 2.483075 42 H 2.486737 7.484862 8.832283 10.686529 8.928459 43 H 3.237857 6.969148 8.526977 10.582963 9.506684 41 42 43 41 H 0.000000 42 H 6.577404 0.000000 43 H 7.127073 1.780559 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): 0.3272177 0.0637438 0.0618389 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 2865.8981627311 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000053 -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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2853 1711. 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 2735 1271. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000052 -0.000000132 -0.000001048 2 9 -0.000000261 0.000001465 0.000000284 3 9 -0.000000197 0.000001337 0.000000908 4 8 -0.000000193 0.000000985 -0.000000898 5 1 -0.000000160 0.000001307 -0.000001117 6 7 -0.000000304 0.000002711 -0.000000291 7 7 -0.000000137 0.000001955 -0.000000901 8 7 -0.000000219 0.000001767 -0.000000406 9 7 0.000000143 -0.000000809 -0.000000045 10 7 0.000000569 -0.000003994 0.000000933 11 6 -0.000000285 0.000002477 -0.000000624 12 6 -0.000000365 0.000002219 0.000000027 13 6 -0.000000266 0.000001037 -0.000000291 14 6 -0.000000074 0.000000945 -0.000000402 15 6 -0.000000155 0.000000778 0.000000250 16 6 -0.000000194 0.000001183 0.000000029 17 6 0.000000123 0.000001263 0.000000526 18 6 -0.000000233 0.000001274 0.000001116 19 6 -0.000000208 0.000001391 0.000001185 20 6 0.000000235 0.000001080 0.000000828 21 6 -0.000000079 0.000000234 -0.000000068 22 6 -0.000000000 -0.000000121 -0.000000337 23 6 -0.000000017 -0.000000851 -0.000000926 24 6 0.000000141 -0.000001076 -0.000000270 25 6 0.000000152 -0.000001712 -0.000000050 26 6 0.000000264 -0.000002122 -0.000000502 27 6 0.000000278 -0.000002945 -0.000000177 28 6 0.000000419 -0.000002972 0.000000292 29 6 0.000000419 -0.000002286 0.000000653 30 6 0.000000187 -0.000001965 0.000000488 31 6 0.000000240 -0.000003196 0.000001171 32 1 -0.000000306 0.000002952 -0.000001019 33 1 -0.000000233 0.000002027 0.000000362 34 1 -0.000000119 0.000001096 -0.000000474 35 1 -0.000000023 0.000001158 0.000001455 36 1 0.000000007 0.000000045 0.000000270 37 1 0.000000055 -0.000001111 -0.000001224 38 1 0.000000189 -0.000002053 -0.000000847 39 1 0.000000327 -0.000003072 -0.000000347 40 1 0.000000346 -0.000002510 0.000001322 41 1 0.000000193 -0.000001505 0.000000818 42 1 -0.000000105 0.000000905 0.000000088 43 1 -0.000000103 0.000000842 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003994 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000101 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 29 104 DE= 1.05D-11 DEPred=-1.16D-11 R=-9.02D-01 Trust test=-9.02D-01 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 --- 0.00034 0.00202 0.00291 0.00618 0.00885 Eigenvalues --- 0.01158 0.01417 0.01561 0.01652 0.01791 Eigenvalues --- 0.01831 0.01894 0.01948 0.02077 0.02085 Eigenvalues --- 0.02118 0.02146 0.02153 0.02182 0.02189 Eigenvalues --- 0.02203 0.02209 0.02239 0.02260 0.02390 Eigenvalues --- 0.02521 0.02539 0.02564 0.02592 0.02748 Eigenvalues --- 0.02967 0.03645 0.04562 0.05271 0.05705 Eigenvalues --- 0.05876 0.05964 0.06710 0.06827 0.07507 Eigenvalues --- 0.08166 0.08398 0.09145 0.10298 0.12488 Eigenvalues --- 0.13107 0.14184 0.15302 0.15824 0.15920 Eigenvalues --- 0.15988 0.15997 0.16005 0.16022 0.16075 Eigenvalues --- 0.16412 0.16988 0.19189 0.19911 0.21014 Eigenvalues --- 0.22009 0.22290 0.22703 0.22875 0.23879 Eigenvalues --- 0.24043 0.24346 0.24542 0.24808 0.24976 Eigenvalues --- 0.25203 0.25941 0.26300 0.27891 0.28878 Eigenvalues --- 0.29793 0.30226 0.30657 0.32449 0.32850 Eigenvalues --- 0.33396 0.33795 0.34341 0.34627 0.34969 Eigenvalues --- 0.35069 0.35264 0.35308 0.35343 0.35418 Eigenvalues --- 0.35433 0.35485 0.35562 0.35729 0.35963 Eigenvalues --- 0.36173 0.36466 0.39644 0.40512 0.42509 Eigenvalues --- 0.42679 0.44267 0.45742 0.45928 0.46281 Eigenvalues --- 0.46561 0.47860 0.47954 0.49008 0.50195 Eigenvalues --- 0.50896 0.51870 0.51983 0.52474 0.53914 Eigenvalues --- 0.54549 0.56024 0.56870 0.58483 0.61236 Eigenvalues --- 0.64467 0.68167 1.29894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.17597308D-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: 0.16086 0.83914 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 -0.00000 2.74913 R13 2.45736 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0.00000 0.01649 D91 0.00695 -0.00000 0.00000 0.00000 0.00000 0.00696 D92 -3.12606 0.00000 0.00000 0.00000 0.00000 -3.12605 D93 3.13517 0.00000 0.00000 -0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 -0.00000 -0.00000 -0.00000 -0.00549 D96 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 -0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12955 -0.00000 -0.00000 -0.00000 -0.00000 3.12955 D100 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14058 D103 3.13610 -0.00000 -0.00000 -0.00000 -0.00000 3.13610 D104 -0.00315 0.00000 0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 -0.00000 -0.00000 0.00000 0.00000 0.00277 D106 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D109 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 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 0.000019 0.000004 NO Predicted change in Energy=-3.173320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618093 5.312595 7.284421 2 9 0 -1.113986 7.942181 3.832607 3 9 0 3.890630 9.618372 3.870345 4 8 0 3.106198 5.627726 4.901535 5 1 0 3.255407 5.388008 3.965254 6 7 0 5.272920 7.439823 0.955629 7 7 0 4.363220 6.039334 2.465091 8 7 0 4.956400 7.080628 3.087592 9 7 0 2.048747 7.544102 8.478212 10 7 0 -0.372938 9.400892 15.457660 11 6 0 4.576186 6.301040 1.187996 12 6 0 5.490177 7.904684 2.173843 13 6 0 4.935426 7.172710 4.539302 14 6 0 3.532492 6.929890 5.061230 15 6 0 2.417092 8.010131 4.922026 16 6 0 1.059376 7.519491 4.584763 17 6 0 0.115849 8.375116 4.148246 18 6 0 0.349437 9.806022 4.257555 19 6 0 1.638447 10.186048 4.202722 20 6 0 2.662375 9.349269 4.360365 21 6 0 3.065467 7.581996 6.293761 22 6 0 2.282556 6.923117 7.359865 23 6 0 0.985084 5.532061 8.862333 24 6 0 1.313408 6.768398 9.347571 25 6 0 0.950691 7.317981 10.667573 26 6 0 0.329471 6.523558 11.640465 27 6 0 -0.014553 7.054572 12.873262 28 6 0 0.265962 8.398113 13.149937 29 6 0 0.891081 9.200939 12.189820 30 6 0 1.229396 8.659393 10.958706 31 6 0 -0.087943 8.953638 14.428298 32 1 0 4.216029 5.648237 0.406185 33 1 0 6.011181 8.812918 2.439998 34 1 0 0.827454 6.468538 4.705271 35 1 0 -0.477345 10.443546 4.565403 36 1 0 3.693277 8.374074 6.689698 37 1 0 0.411181 4.748256 9.334499 38 1 0 0.117571 5.478696 11.441406 39 1 0 -0.494536 6.436494 13.623467 40 1 0 1.106547 10.240199 12.411333 41 1 0 1.713225 9.271468 10.206981 42 1 0 5.320202 8.149225 4.822504 43 1 0 5.578050 6.392520 4.956271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127767 0.000000 3 F 5.946433 5.277994 0.000000 4 O 2.826996 4.930442 4.195706 0.000000 5 H 3.701805 5.062904 4.278843 0.977932 0.000000 6 N 7.611601 7.022958 3.892605 4.852686 4.163910 7 N 5.593730 5.957408 3.873964 2.772325 1.975338 8 N 5.646557 6.176318 2.861593 2.970616 2.555118 9 N 2.567143 5.634091 5.378436 4.193247 5.145052 10 N 9.353086 11.739627 12.348733 11.737672 12.702108 11 C 6.847900 6.485782 4.320842 4.050258 3.207997 12 C 6.915921 6.809395 2.893682 4.278808 3.812742 13 C 4.690460 6.138965 2.742329 2.421625 2.517371 14 C 3.350096 4.911619 2.962163 1.379442 1.911894 15 C 3.673692 3.695938 2.421526 2.480150 2.914398 16 C 3.531389 2.338355 3.596067 2.805103 3.122430 17 C 4.633720 1.341475 3.983953 4.130107 4.337410 18 C 5.564376 2.407507 3.567238 5.047038 5.296126 19 C 5.766093 3.570407 2.346286 4.839518 5.068741 20 C 5.092677 4.064397 1.349499 3.786783 4.024846 21 C 2.868184 4.863624 3.271188 2.399817 3.204934 22 C 1.743842 5.001654 4.693299 2.898243 3.850505 23 C 1.714256 5.959271 7.075315 4.494018 5.399677 24 C 2.543380 6.138797 6.690623 4.927724 5.886100 25 C 3.989075 7.167236 7.754828 6.383602 7.345584 26 C 4.701287 8.065898 9.090352 7.343426 8.292132 27 C 6.077431 9.150412 10.142783 8.678906 9.634454 28 C 6.764094 9.429993 10.036837 9.153039 10.117111 29 C 6.301643 8.686068 8.853543 8.413899 9.368670 30 C 4.985230 7.535723 7.631951 7.028706 7.982171 31 C 8.197727 10.693197 11.302269 10.584112 11.548463 32 H 7.360167 6.738813 5.279040 4.630369 3.695603 33 H 7.417541 7.312014 2.681676 4.964227 4.653032 34 H 2.934847 2.588891 4.472315 2.436833 2.758646 35 H 6.173376 2.683119 4.499247 6.012228 6.312851 36 H 3.746029 5.608857 3.088039 3.329357 4.065823 37 H 2.444981 6.542026 8.104417 5.261915 6.109640 38 H 4.422632 8.091929 9.417741 7.191940 8.108458 39 H 6.775681 9.925308 11.156945 9.470559 10.413572 40 H 7.129389 9.154572 9.004791 9.037177 9.974849 41 H 4.921696 7.098786 6.709277 6.585210 7.511242 42 H 5.273815 6.513182 2.260239 3.356489 3.552826 43 H 4.718875 6.960417 3.799045 2.588042 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616550 6.142315 0.000000 10 N 15.685357 14.231589 13.667628 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815395 15.418373 12 C 1.321871 2.198724 1.341240 7.191559 14.597074 13 C 3.609427 2.431936 1.454778 4.897536 12.343180 14 C 4.488327 2.867601 2.438336 3.775516 11.377346 15 C 4.920702 3.702429 3.267599 3.605457 10.987178 16 C 5.561557 4.195147 4.197728 4.017263 11.127043 17 C 6.137015 5.131184 5.121681 4.814071 11.366353 18 C 6.382969 5.788896 5.479114 5.081129 11.230686 19 C 5.594172 5.257279 4.679312 5.042622 11.460183 20 C 4.696079 4.176195 3.468318 4.537822 11.505032 21 C 5.778297 4.326971 3.755864 2.409768 9.955304 22 C 7.086855 5.391572 5.042476 1.300380 8.874982 23 C 9.194622 7.252161 7.177537 2.308080 7.765978 24 C 9.303399 7.563162 7.249566 1.377761 6.863453 25 C 10.631010 8.975579 8.576605 2.459708 5.388455 26 C 11.808597 10.034595 9.740145 3.741292 4.831502 27 C 13.043611 11.336915 10.975900 4.879889 3.508956 28 C 13.217001 11.684062 11.179748 5.072739 2.596025 29 C 12.186431 10.799160 10.191815 4.226267 3.509488 30 C 10.858130 9.424811 8.850846 2.840433 4.833000 31 C 14.578865 13.092912 12.552496 6.477327 1.157949 32 H 2.151439 2.100885 3.128872 8.570241 16.176772 33 H 2.152619 3.226325 2.129031 7.332858 14.510763 34 H 5.896217 4.207643 4.476575 4.108950 11.209527 35 H 7.424175 6.873097 6.558866 5.486163 10.942545 36 H 6.020602 4.873104 4.030341 2.567511 9.719342 37 H 10.054178 8.029586 8.069870 3.351359 7.730134 38 H 11.848002 9.945555 9.786043 4.095834 5.635115 39 H 13.955083 12.176407 11.879910 5.845403 3.488080 40 H 12.507354 11.277451 10.570543 4.860671 3.489044 41 H 10.080371 8.798070 8.124264 2.466782 5.651412 42 H 3.931693 3.305276 2.069823 4.942954 12.127864 43 H 4.146695 2.794017 2.086120 5.117244 12.439604 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060381 3.622120 1.516442 0.000000 15 C 4.639575 4.124012 2.681373 1.558979 0.000000 16 C 5.038909 5.058943 3.891798 2.586688 1.482520 17 C 5.741034 5.744821 4.982673 3.820427 2.455131 18 C 6.290667 5.863799 5.295754 4.364615 2.818145 19 C 5.728190 4.914956 4.479237 3.863548 2.420392 20 C 4.797738 3.855407 3.152172 2.664903 1.472724 21 C 5.476491 4.791353 2.596611 1.470540 1.576499 22 C 6.613599 6.176336 3.880154 2.616507 2.672595 23 C 8.507808 8.406015 6.081573 4.784516 4.870061 24 C 8.800160 8.378479 6.033402 4.829403 4.727099 25 C 10.200038 9.648555 7.311288 6.184448 5.969985 26 C 11.284424 10.870019 8.488978 7.328764 7.190653 27 C 12.577287 12.062434 9.693872 8.580497 8.369477 28 C 12.886574 12.165958 9.871603 8.846077 8.513308 29 C 11.959496 11.097376 8.888243 7.934199 7.521141 30 C 10.593848 9.792734 7.560002 6.563205 6.186572 31 C 14.286216 13.505087 11.233797 10.244270 9.875961 32 H 1.080321 3.136817 4.463654 4.876403 5.404400 33 H 3.152182 1.080358 2.873083 4.069466 4.440992 34 H 5.143177 5.496510 4.171191 2.767088 2.224958 35 H 7.355638 6.912069 6.324330 5.354476 3.798217 36 H 5.945227 4.882840 2.758698 2.182528 2.210378 37 H 9.280297 9.329213 7.024293 5.723891 5.842382 38 H 11.211062 10.983534 8.586061 7.380670 7.361948 39 H 13.430246 13.002548 10.608891 9.474824 9.309618 40 H 12.390265 11.378797 9.275703 8.418276 7.923411 41 H 9.917766 8.981357 6.849084 5.938980 5.478791 42 H 4.144755 2.665350 1.087123 2.177080 2.908144 43 H 3.900256 3.168006 1.093400 2.117567 3.550985 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732629 4.058232 3.631793 2.650238 22 C 3.090797 4.137320 4.655364 4.585755 3.876530 23 C 4.717309 5.573253 6.314646 6.618040 6.136130 24 C 4.828355 5.572133 6.005385 6.185099 5.775191 25 C 6.087118 6.657036 6.902187 7.105851 6.843747 26 C 7.162931 7.720573 8.079748 8.393287 8.150273 27 C 8.370705 8.825347 9.051705 9.365726 9.214174 28 C 8.646600 9.002972 9.003535 9.226760 9.159917 29 C 7.790538 8.120953 7.973727 8.082248 8.028690 30 C 6.477301 6.906748 6.855254 6.938395 6.787302 31 C 10.013406 10.298334 10.215765 10.443259 10.444331 32 H 5.561166 6.184688 6.860813 6.453630 5.634449 33 H 5.549175 6.153431 6.028691 4.910548 3.897433 34 H 1.082964 2.109904 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388276 4.375735 3.700085 2.727556 37 H 5.537137 6.335499 7.166600 7.576998 7.139972 38 H 7.215635 7.847256 8.389709 8.767598 8.461590 39 H 9.235025 9.690750 9.989310 10.361429 10.210554 40 H 8.286113 8.528694 8.200354 8.226004 8.248178 41 H 5.925055 6.329560 6.127098 6.073976 5.923670 42 H 4.313667 5.252708 5.269976 4.253010 2.952579 43 H 4.671884 5.866790 6.283198 5.520793 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613503 2.216790 1.368130 0.000000 25 C 4.865410 3.587578 2.539603 1.475131 0.000000 26 C 6.098624 4.722046 3.021740 2.507079 1.401264 27 C 7.283855 5.974239 4.405095 3.778343 2.422012 28 C 7.450532 6.306124 5.207201 4.267447 2.792431 29 C 6.489410 5.518436 4.953955 3.764837 2.422048 30 C 5.127734 4.132246 3.772886 2.485694 1.400650 31 C 8.831540 7.726902 6.621068 5.705510 4.230506 32 H 6.302917 7.329209 9.053118 9.467225 10.897090 33 H 5.004387 6.455934 8.790453 8.600215 9.774272 34 H 2.961720 3.061181 4.264153 4.677286 6.023768 35 H 4.871058 5.274419 6.687674 6.291473 7.003208 36 H 1.085495 2.131791 4.486834 3.912321 4.945766 37 H 4.931673 3.482993 1.080119 2.212501 2.944766 38 H 6.293823 4.840711 2.721588 2.734502 2.162377 39 H 8.228632 6.868897 5.067116 4.654257 3.406319 40 H 6.951841 6.156570 5.897178 4.634957 3.406515 41 H 4.471708 3.734295 4.039979 2.676527 2.147025 42 H 2.751395 4.143530 6.477887 6.199784 7.344960 43 H 3.084932 4.113281 6.090406 6.132860 7.408638 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919756 13.240228 13.622337 12.748766 11.372895 33 H 11.053126 12.175971 12.160691 11.019302 9.770231 34 H 6.953267 8.232162 8.680490 7.967969 6.638286 35 H 8.128577 8.984422 8.856101 7.845279 6.853502 36 H 6.264957 7.329771 7.313122 6.227949 4.937260 37 H 2.911332 4.245373 5.282056 5.311267 4.313296 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408436 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147684 1.083428 42 H 8.604347 9.719701 9.744406 8.660287 7.392425 43 H 8.499600 9.715672 9.968794 9.065270 7.751047 31 32 33 34 35 31 C 0.000000 32 H 15.035608 0.000000 33 H 13.451336 4.168234 0.000000 34 H 10.077247 5.535113 6.123610 0.000000 35 H 9.982392 7.894418 7.019777 4.186018 0.000000 36 H 8.632464 6.869207 4.860578 3.972651 5.117561 37 H 6.624285 9.746877 9.768092 4.956047 7.481315 38 H 4.586827 11.772943 11.263970 6.845380 8.501945 39 H 2.673777 14.053730 13.154532 9.015703 9.904811 40 H 2.673985 13.224166 11.203574 8.584095 8.006789 41 H 4.600515 10.744647 8.888685 6.237773 6.164395 42 H 11.052891 5.194036 2.567932 4.798253 6.240318 43 H 11.330582 4.807530 3.518175 4.757829 7.295985 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614197 2.249179 0.000000 39 H 8.328814 4.697416 2.460375 0.000000 40 H 6.550625 6.333394 4.958905 4.301268 0.000000 41 H 4.134876 4.787065 4.295932 4.958191 2.483075 42 H 2.486737 7.484863 8.832268 10.686514 8.928459 43 H 3.237853 6.969148 8.526950 10.582936 9.506677 41 42 43 41 H 0.000000 42 H 6.577409 0.000000 43 H 7.127073 1.780559 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): 0.3272169 0.0637437 0.0618388 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 2865.8975274978 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000038 0.000023 -0.000016 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 2340 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1794 1302. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000059 -0.000000202 -0.000000985 2 9 -0.000000086 0.000001524 0.000000352 3 9 -0.000000057 0.000001375 0.000000839 4 8 -0.000000162 0.000000937 -0.000000982 5 1 -0.000000187 0.000001350 -0.000001071 6 7 -0.000000297 0.000002734 -0.000000206 7 7 -0.000000247 0.000002042 -0.000000863 8 7 -0.000000168 0.000001781 -0.000000367 9 7 0.000000061 -0.000000732 -0.000000057 10 7 0.000000490 -0.000003927 0.000000951 11 6 -0.000000353 0.000002528 -0.000000704 12 6 -0.000000268 0.000002089 -0.000000032 13 6 -0.000000125 0.000001033 -0.000000391 14 6 -0.000000119 0.000000744 -0.000000398 15 6 0.000000030 0.000000943 0.000000192 16 6 -0.000000186 0.000001123 0.000000018 17 6 -0.000000224 0.000001303 0.000000445 18 6 0.000000020 0.000001287 0.000001150 19 6 -0.000000092 0.000001218 0.000001221 20 6 -0.000000247 0.000001239 0.000000801 21 6 -0.000000058 0.000000297 -0.000000046 22 6 0.000000013 -0.000000167 -0.000000266 23 6 0.000000064 -0.000000875 -0.000000931 24 6 0.000000111 -0.000001137 -0.000000328 25 6 0.000000191 -0.000001713 -0.000000068 26 6 0.000000220 -0.000002142 -0.000000422 27 6 0.000000278 -0.000002725 -0.000000131 28 6 0.000000349 -0.000002901 0.000000450 29 6 0.000000334 -0.000002409 0.000000807 30 6 0.000000238 -0.000001894 0.000000539 31 6 0.000000390 -0.000003411 0.000000817 32 1 -0.000000376 0.000002974 -0.000001028 33 1 -0.000000204 0.000001996 0.000000376 34 1 -0.000000137 0.000001007 -0.000000451 35 1 -0.000000069 0.000001145 0.000001462 36 1 0.000000018 0.000000078 0.000000302 37 1 0.000000072 -0.000001087 -0.000001225 38 1 0.000000170 -0.000002062 -0.000000872 39 1 0.000000306 -0.000003056 -0.000000405 40 1 0.000000359 -0.000002533 0.000001301 41 1 0.000000227 -0.000001523 0.000000814 42 1 -0.000000094 0.000000918 0.000000114 43 1 -0.000000127 0.000000829 -0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003927 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000024 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 29 105 DE= 2.00D-11 DEPred=-3.17D-11 R=-6.31D-01 Trust test=-6.31D-01 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 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 --- 0.00048 0.00197 0.00276 0.00641 0.00862 Eigenvalues --- 0.01154 0.01399 0.01564 0.01657 0.01791 Eigenvalues --- 0.01835 0.01899 0.01953 0.02073 0.02082 Eigenvalues --- 0.02112 0.02146 0.02153 0.02183 0.02195 Eigenvalues --- 0.02202 0.02208 0.02240 0.02254 0.02397 Eigenvalues --- 0.02520 0.02522 0.02566 0.02590 0.02755 Eigenvalues --- 0.02986 0.03653 0.04572 0.05320 0.05727 Eigenvalues --- 0.05883 0.05976 0.06714 0.06835 0.07516 Eigenvalues --- 0.08219 0.08425 0.09145 0.10241 0.12497 Eigenvalues --- 0.13101 0.14180 0.15111 0.15818 0.15913 Eigenvalues --- 0.15990 0.15998 0.16006 0.16023 0.16081 Eigenvalues --- 0.16341 0.17025 0.19172 0.20053 0.21011 Eigenvalues --- 0.22003 0.22241 0.22746 0.22856 0.23874 Eigenvalues --- 0.24056 0.24356 0.24544 0.24821 0.24977 Eigenvalues --- 0.25200 0.25947 0.26341 0.27818 0.28894 Eigenvalues --- 0.29808 0.30433 0.30758 0.32446 0.32838 Eigenvalues --- 0.33390 0.33759 0.34357 0.34599 0.34971 Eigenvalues --- 0.35059 0.35275 0.35314 0.35342 0.35418 Eigenvalues --- 0.35433 0.35484 0.35570 0.35730 0.35965 Eigenvalues --- 0.36170 0.36437 0.39566 0.40473 0.42509 Eigenvalues --- 0.42631 0.44231 0.45807 0.46089 0.46489 Eigenvalues --- 0.46642 0.47859 0.47971 0.49077 0.50203 Eigenvalues --- 0.50987 0.51835 0.52080 0.52539 0.53922 Eigenvalues --- 0.54650 0.56033 0.56881 0.58487 0.61234 Eigenvalues --- 0.64485 0.68491 1.29906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.40332434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.50025 0.49975 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 0.00000 -0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 -0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 -0.00000 0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 -0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 0.00000 -0.00000 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-0.00001 0.01648 D91 0.00696 0.00000 -0.00000 -0.00000 -0.00000 0.00695 D92 -3.12605 -0.00000 -0.00000 -0.00000 -0.00000 -3.12606 D93 3.13518 0.00000 -0.00000 0.00000 0.00000 3.13518 D94 -0.00504 -0.00000 -0.00000 0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D96 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D99 3.12955 0.00000 0.00000 0.00000 0.00000 3.12955 D100 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.14058 0.00000 -0.00000 0.00000 0.00000 -3.14058 D103 3.13610 0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.607568D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618055 5.312616 7.284407 2 9 0 -1.113996 7.942158 3.832561 3 9 0 3.890606 9.618384 3.870332 4 8 0 3.106196 5.627738 4.901537 5 1 0 3.255435 5.388007 3.965264 6 7 0 5.272942 7.439807 0.955642 7 7 0 4.363279 6.039306 2.465116 8 7 0 4.956411 7.080633 3.087608 9 7 0 2.048728 7.544113 8.478209 10 7 0 -0.372868 9.400863 15.457699 11 6 0 4.576249 6.301000 1.188019 12 6 0 5.490166 7.904695 2.173852 13 6 0 4.935417 7.172735 4.539316 14 6 0 3.532479 6.929905 5.061230 15 6 0 2.417072 8.010138 4.922011 16 6 0 1.059362 7.519487 4.584738 17 6 0 0.115833 8.375102 4.148210 18 6 0 0.349410 9.806010 4.257514 19 6 0 1.638417 10.186046 4.202689 20 6 0 2.662349 9.349274 4.360345 21 6 0 3.065439 7.582014 6.293753 22 6 0 2.282528 6.923134 7.359857 23 6 0 0.985055 5.532077 8.862323 24 6 0 1.313389 6.768409 9.347567 25 6 0 0.950687 7.317984 10.667577 26 6 0 0.329431 6.523570 11.640452 27 6 0 -0.014575 7.054575 12.873258 28 6 0 0.265995 8.398100 13.149958 29 6 0 0.891149 9.200918 12.189857 30 6 0 1.229445 8.659380 10.958734 31 6 0 -0.087890 8.953617 14.428328 32 1 0 4.216127 5.648170 0.406214 33 1 0 6.011132 8.812954 2.439998 34 1 0 0.827448 6.468532 4.705248 35 1 0 -0.477380 10.443530 4.565351 36 1 0 3.693240 8.374098 6.689692 37 1 0 0.411154 4.748270 9.334488 38 1 0 0.117486 5.478720 11.441374 39 1 0 -0.494585 6.436504 13.623450 40 1 0 1.106657 10.240165 12.411388 41 1 0 1.713301 9.271448 10.207021 42 1 0 5.320178 8.149257 4.822511 43 1 0 5.578045 6.392557 4.956302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127750 0.000000 3 F 5.946430 5.277992 0.000000 4 O 2.827000 4.930443 4.195705 0.000000 5 H 3.701811 5.062926 4.278848 0.977932 0.000000 6 N 7.611596 7.022962 3.892617 4.852677 4.163897 7 N 5.593737 5.957457 3.873997 2.772327 1.975336 8 N 5.646558 6.176327 2.861604 2.970613 2.555109 9 N 2.567143 5.634119 5.378442 4.193246 5.145056 10 N 9.353088 11.739715 12.348749 11.737670 12.702112 11 C 6.847901 6.485822 4.320873 4.050254 3.207989 12 C 6.915916 6.809382 2.893677 4.278799 3.812729 13 C 4.690464 6.138967 2.742329 2.421626 2.517366 14 C 3.350098 4.911620 2.962163 1.379441 1.911895 15 C 3.673686 3.695939 2.421526 2.480149 2.914410 16 C 3.531377 2.338355 3.596066 2.805103 3.122449 17 C 4.633705 1.341475 3.983952 4.130107 4.337430 18 C 5.564363 2.407507 3.567238 5.047038 5.296144 19 C 5.766083 3.570407 2.346286 4.839518 5.068756 20 C 5.092671 4.064396 1.349499 3.786783 4.024857 21 C 2.868184 4.863624 3.271189 2.399817 3.204938 22 C 1.743842 5.001660 4.693301 2.898243 3.850510 23 C 1.714255 5.959278 7.075317 4.494019 5.399682 24 C 2.543380 6.138825 6.690629 4.927724 5.886105 25 C 3.989075 7.167283 7.754838 6.383601 7.345588 26 C 4.701287 8.065918 9.090359 7.343426 8.292136 27 C 6.077431 9.150450 10.142792 8.678906 9.634457 28 C 6.764094 9.430066 10.036851 9.153037 10.117115 29 C 6.301644 8.686165 8.853559 8.413896 9.368674 30 C 4.985231 7.535811 7.631966 7.028703 7.982176 31 C 8.197728 10.693279 11.302285 10.584110 11.548468 32 H 7.360170 6.738876 5.279078 4.630367 3.695599 33 H 7.417532 7.311974 2.681641 4.964215 4.653017 34 H 2.934836 2.588891 4.472313 2.436833 2.758664 35 H 6.173361 2.683118 4.499247 6.012229 6.312870 36 H 3.746031 5.608858 3.088040 3.329357 4.065824 37 H 2.444981 6.542032 8.104418 5.261916 6.109645 38 H 4.422632 8.091915 9.417745 7.191943 8.108462 39 H 6.775681 9.925329 11.156952 9.470559 10.413576 40 H 7.129390 9.154693 9.004811 9.037173 9.974853 41 H 4.921697 7.098898 6.709296 6.585206 7.511247 42 H 5.273820 6.513178 2.260233 3.356490 3.552821 43 H 4.718883 6.960421 3.799044 2.588047 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616560 6.142313 0.000000 10 N 15.685361 14.231597 13.667619 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815405 15.418387 12 C 1.321871 2.198724 1.341240 7.191553 14.597064 13 C 3.609427 2.431935 1.454778 4.897527 12.343157 14 C 4.488325 2.867612 2.438336 3.775515 11.377343 15 C 4.920706 3.702463 3.267607 3.605468 10.987202 16 C 5.561559 4.195187 4.197735 4.017283 11.127090 17 C 6.137022 5.131232 5.121691 4.814096 11.366422 18 C 6.382981 5.788946 5.479126 5.081154 11.230760 19 C 5.594185 5.257326 4.679324 5.042641 11.460237 20 C 4.696090 4.176236 3.468330 4.537834 11.505063 21 C 5.778297 4.326985 3.755866 2.409768 9.955303 22 C 7.086854 5.391583 5.042476 1.300380 8.874982 23 C 9.194618 7.252167 7.177536 2.308080 7.765980 24 C 9.303399 7.563170 7.249564 1.377761 6.863453 25 C 10.631011 8.975587 8.576601 2.459708 5.388455 26 C 11.808597 10.034602 9.740144 3.741294 4.831502 27 C 13.043612 11.336922 10.975897 4.879890 3.508956 28 C 13.217004 11.684070 11.179741 5.072739 2.596025 29 C 12.186435 10.799169 10.191805 4.226266 3.509488 30 C 10.858133 9.424820 8.850838 2.840431 4.833000 31 C 14.578868 13.092920 12.552489 6.477327 1.157949 32 H 2.151439 2.100885 3.128872 8.570257 16.176797 33 H 2.152620 3.226325 2.129031 7.332843 14.510741 34 H 5.896213 4.207674 4.476579 4.108970 11.209573 35 H 7.424187 6.873147 6.558879 5.486191 10.942637 36 H 6.020605 4.873115 4.030343 2.567505 9.719332 37 H 10.054173 8.029591 8.069869 3.351359 7.730138 38 H 11.848002 9.945562 9.786047 4.095838 5.635115 39 H 13.955083 12.176413 11.879909 5.845405 3.488081 40 H 12.507360 11.277461 10.570531 4.860668 3.489044 41 H 10.080375 8.798081 8.124253 2.466778 5.651412 42 H 3.931695 3.305277 2.069824 4.942945 12.127840 43 H 4.146697 2.794002 2.086119 5.117224 12.439558 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060386 3.622114 1.516442 0.000000 15 C 4.639600 4.124003 2.681373 1.558979 0.000000 16 C 5.038939 5.058931 3.891799 2.586688 1.482521 17 C 5.741075 5.744809 4.982674 3.820428 2.455131 18 C 6.290713 5.863789 5.295754 4.364615 2.818145 19 C 5.728235 4.914948 4.479238 3.863549 2.420393 20 C 4.797774 3.855400 3.152173 2.664904 1.472724 21 C 5.476501 4.791348 2.596609 1.470540 1.576498 22 C 6.613606 6.176330 3.880151 2.616507 2.672597 23 C 8.507811 8.406009 6.081571 4.784516 4.870063 24 C 8.800167 8.378473 6.033394 4.829402 4.727108 25 C 10.200047 9.648547 7.311276 6.184447 5.969999 26 C 11.284430 10.870015 8.488973 7.328765 7.190660 27 C 12.577295 12.062428 9.693863 8.580497 8.369489 28 C 12.886586 12.165950 9.871585 8.846075 8.513329 29 C 11.959511 11.097365 8.888217 7.934194 7.521169 30 C 10.593862 9.792724 7.559978 6.563200 6.186598 31 C 14.286229 13.505078 11.233776 10.244267 9.875984 32 H 1.080321 3.136817 4.463653 4.876411 5.404434 33 H 3.152183 1.080358 2.873085 4.069453 4.440965 34 H 5.143197 5.496496 4.171192 2.767088 2.224958 35 H 7.355685 6.912059 6.324330 5.354477 3.798218 36 H 5.945237 4.882837 2.758695 2.182528 2.210378 37 H 9.280298 9.329207 7.024291 5.723892 5.842383 38 H 11.211065 10.983533 8.586067 7.380674 7.361947 39 H 13.430252 13.002544 10.608886 9.474825 9.309625 40 H 12.390282 11.378784 9.275670 8.418269 7.923445 41 H 9.917784 8.981344 6.849052 5.938973 5.478826 42 H 4.144757 2.665352 1.087123 2.177079 2.908140 43 H 3.900247 3.168014 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636093 3.732629 4.058231 3.631793 2.650237 22 C 3.090802 4.137326 4.655369 4.585759 3.876532 23 C 4.717313 5.573258 6.314651 6.618043 6.136132 24 C 4.828373 5.572156 6.005407 6.185116 5.775201 25 C 6.087145 6.657074 6.902225 7.105880 6.843764 26 C 7.162943 7.720589 8.079765 8.393301 8.150281 27 C 8.370726 8.825377 9.051736 9.365749 9.214188 28 C 8.646640 9.003031 9.003596 9.226805 9.159943 29 C 7.790593 8.121033 7.973812 8.082310 8.028725 30 C 6.477353 6.906821 6.855331 6.938451 6.787334 31 C 10.013450 10.298399 10.215834 10.443310 10.444360 32 H 5.561210 6.184747 6.860878 6.453691 5.634496 33 H 5.549143 6.153393 6.028650 4.910508 3.897398 34 H 1.082964 2.109904 3.401139 3.837987 3.432855 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388277 4.375736 3.700086 2.727556 37 H 5.537141 6.335504 7.166604 7.577001 7.139973 38 H 7.215629 7.847246 8.389700 8.767594 8.461589 39 H 9.235037 9.690767 9.989327 10.361443 10.210563 40 H 8.286180 8.528793 8.200462 8.226083 8.248222 41 H 5.925122 6.329655 6.127201 6.074052 5.923713 42 H 4.313664 5.252704 5.269971 4.253005 2.952574 43 H 4.671886 5.866792 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865410 3.587578 2.539604 1.475131 0.000000 26 C 6.098626 4.722048 3.021739 2.507079 1.401264 27 C 7.283856 5.974240 4.405095 3.778343 2.422013 28 C 7.450532 6.306124 5.207202 4.267447 2.792431 29 C 6.489408 5.518435 4.953957 3.764837 2.422049 30 C 5.127732 4.132245 3.772888 2.485694 1.400650 31 C 8.831539 7.726903 6.621070 5.705511 4.230507 32 H 6.302932 7.329222 9.053125 9.467239 10.897107 33 H 5.004373 6.455921 8.790441 8.600201 9.774256 34 H 2.961721 3.061188 4.264160 4.677306 6.023796 35 H 4.871058 5.274424 6.687679 6.291499 7.003254 36 H 1.085495 2.131789 4.486833 3.912317 4.945760 37 H 4.931673 3.482993 1.080119 2.212501 2.944767 38 H 6.293827 4.840714 2.721585 2.734503 2.162377 39 H 8.228634 6.868898 5.067116 4.654257 3.406319 40 H 6.951838 6.156568 5.897181 4.634957 3.406515 41 H 4.471703 3.734293 4.039982 2.676527 2.147024 42 H 2.751394 4.143528 6.477886 6.199777 7.344948 43 H 3.084927 4.113273 6.090400 6.132843 7.408611 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919767 13.240242 13.622359 12.748793 11.372920 33 H 11.053116 12.175958 12.160672 11.019278 9.770208 34 H 6.953281 8.232183 8.680530 7.968021 6.638335 35 H 8.128597 8.984460 8.856177 7.845383 6.853596 36 H 6.264957 7.329769 7.313113 6.227933 4.937245 37 H 2.911330 4.245372 5.282059 5.311271 4.313300 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408436 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604344 9.719694 9.744387 8.660258 7.392398 43 H 8.499587 9.715650 9.968755 9.065219 7.750999 31 32 33 34 35 31 C 0.000000 32 H 15.035632 0.000000 33 H 13.451316 4.168234 0.000000 34 H 10.077290 5.535145 6.123581 0.000000 35 H 9.982477 7.894486 7.019736 4.186019 0.000000 36 H 8.632455 6.869220 4.860568 3.972652 5.117562 37 H 6.624288 9.746882 9.768081 4.956053 7.481319 38 H 4.586827 11.772948 11.263966 6.845375 8.501934 39 H 2.673778 14.053740 13.154523 9.015716 9.904833 40 H 2.673985 13.224198 11.203545 8.584158 8.006923 41 H 4.600515 10.744678 8.888657 6.237835 6.164519 42 H 11.052870 5.194039 2.567932 4.798250 6.240313 43 H 11.330540 4.807518 3.518191 4.757832 7.295985 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614205 2.249170 0.000000 39 H 8.328815 4.697414 2.460374 0.000000 40 H 6.550604 6.333399 4.958905 4.301268 0.000000 41 H 4.134852 4.787071 4.295932 4.958191 2.483075 42 H 2.486734 7.484863 8.832277 10.686512 8.928422 43 H 3.237844 6.969143 8.526954 10.582922 9.506614 41 42 43 41 H 0.000000 42 H 6.577373 0.000000 43 H 7.127013 1.780559 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): 0.3272148 0.0637435 0.0618387 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 2865.8957909651 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000018 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1939. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2119 1806. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1939. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1771 1309. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 0.000000049 -0.000000103 -0.000001104 2 9 -0.000000148 0.000001485 0.000000334 3 9 -0.000000162 0.000001358 0.000000859 4 8 -0.000000107 0.000000668 -0.000000860 5 1 -0.000000260 0.000001387 -0.000001103 6 7 -0.000000328 0.000002620 -0.000000171 7 7 -0.000000335 0.000001985 -0.000000689 8 7 -0.000000324 0.000001574 -0.000000524 9 7 0.000000077 -0.000000657 0.000000100 10 7 0.000000415 -0.000003901 0.000000999 11 6 -0.000000214 0.000002844 -0.000000829 12 6 -0.000000174 0.000002187 -0.000000026 13 6 -0.000000014 0.000000995 -0.000000279 14 6 -0.000000134 0.000001095 -0.000000336 15 6 -0.000000280 0.000000911 0.000000081 16 6 0.000000010 0.000001021 0.000000026 17 6 -0.000000170 0.000001471 0.000000448 18 6 -0.000000131 0.000001271 0.000001107 19 6 -0.000000048 0.000001085 0.000001307 20 6 -0.000000010 0.000001319 0.000000707 21 6 0.000000064 0.000000189 0.000000080 22 6 -0.000000026 -0.000000331 -0.000000432 23 6 0.000000060 -0.000000926 -0.000000748 24 6 0.000000100 -0.000001116 -0.000000474 25 6 0.000000200 -0.000001731 -0.000000060 26 6 0.000000178 -0.000002185 -0.000000295 27 6 0.000000299 -0.000002740 -0.000000178 28 6 0.000000290 -0.000002805 0.000000537 29 6 0.000000289 -0.000002471 0.000000829 30 6 0.000000255 -0.000001760 0.000000591 31 6 0.000000552 -0.000003507 0.000000575 32 1 -0.000000415 0.000002984 -0.000000965 33 1 -0.000000198 0.000001966 0.000000342 34 1 -0.000000153 0.000001057 -0.000000434 35 1 -0.000000059 0.000001145 0.000001475 36 1 0.000000001 0.000000083 0.000000237 37 1 0.000000059 -0.000001078 -0.000001264 38 1 0.000000198 -0.000002059 -0.000000890 39 1 0.000000327 -0.000003051 -0.000000405 40 1 0.000000323 -0.000002535 0.000001274 41 1 0.000000186 -0.000001526 0.000000816 42 1 -0.000000071 0.000000917 0.000000070 43 1 -0.000000172 0.000000868 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003901 RMS 0.000001149 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 0.000000050 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 29 106 Trust test= 0.00D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00039 0.00200 0.00263 0.00644 0.00885 Eigenvalues --- 0.01155 0.01430 0.01563 0.01671 0.01791 Eigenvalues --- 0.01834 0.01900 0.01950 0.02077 0.02083 Eigenvalues --- 0.02113 0.02146 0.02152 0.02181 0.02183 Eigenvalues --- 0.02200 0.02208 0.02240 0.02255 0.02399 Eigenvalues --- 0.02522 0.02536 0.02568 0.02594 0.02761 Eigenvalues --- 0.02993 0.03655 0.04570 0.05300 0.05726 Eigenvalues --- 0.05906 0.05952 0.06711 0.06825 0.07519 Eigenvalues --- 0.08192 0.08364 0.09152 0.10460 0.12545 Eigenvalues --- 0.13100 0.14297 0.15173 0.15821 0.15918 Eigenvalues --- 0.15989 0.15998 0.16006 0.16022 0.16083 Eigenvalues --- 0.16415 0.17021 0.19197 0.19992 0.21021 Eigenvalues --- 0.22004 0.22264 0.22724 0.22866 0.23879 Eigenvalues --- 0.24057 0.24346 0.24538 0.24828 0.24979 Eigenvalues --- 0.25233 0.25940 0.26351 0.27831 0.28896 Eigenvalues --- 0.29820 0.30238 0.30779 0.32411 0.32817 Eigenvalues --- 0.33390 0.33868 0.34349 0.34618 0.34970 Eigenvalues --- 0.35063 0.35273 0.35311 0.35351 0.35418 Eigenvalues --- 0.35432 0.35486 0.35567 0.35729 0.35964 Eigenvalues --- 0.36174 0.36517 0.39472 0.40485 0.42510 Eigenvalues --- 0.42632 0.44264 0.45789 0.46002 0.46547 Eigenvalues --- 0.46581 0.47909 0.48089 0.48970 0.50268 Eigenvalues --- 0.50985 0.51847 0.52022 0.52558 0.53872 Eigenvalues --- 0.54649 0.56022 0.56862 0.58468 0.61232 Eigenvalues --- 0.64499 0.68349 1.29945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-4.25198283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87096 0.12904 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 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0.01648 D91 0.00695 0.00000 0.00000 -0.00000 0.00000 0.00695 D92 -3.12606 -0.00000 0.00000 -0.00000 -0.00000 -3.12606 D93 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D94 -0.00504 -0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D95 -0.00549 -0.00000 -0.00000 -0.00000 -0.00000 -0.00549 D96 3.13748 0.00000 -0.00000 0.00000 0.00000 3.13748 D97 -0.00358 0.00000 -0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12955 0.00000 -0.00000 0.00000 0.00000 3.12955 D100 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14058 D103 3.13611 0.00000 -0.00000 0.00000 0.00000 3.13611 D104 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.517676D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618101 5.312594 7.284423 2 9 0 -1.113991 7.942164 3.832612 3 9 0 3.890616 9.618376 3.870337 4 8 0 3.106205 5.627728 4.901537 5 1 0 3.255418 5.388008 3.965256 6 7 0 5.272921 7.439824 0.955627 7 7 0 4.363231 6.039332 2.465094 8 7 0 4.956401 7.080634 3.087592 9 7 0 2.048746 7.544104 8.478211 10 7 0 -0.372933 9.400892 15.457662 11 6 0 4.576196 6.301035 1.187998 12 6 0 5.490171 7.904691 2.173840 13 6 0 4.935426 7.172721 4.539301 14 6 0 3.532493 6.929894 5.061229 15 6 0 2.417088 8.010130 4.922024 16 6 0 1.059373 7.519484 4.584763 17 6 0 0.115842 8.375104 4.148248 18 6 0 0.349424 9.806011 4.257556 19 6 0 1.638432 10.186042 4.202719 20 6 0 2.662364 9.349268 4.360361 21 6 0 3.065466 7.582000 6.293760 22 6 0 2.282558 6.923119 7.359865 23 6 0 0.985092 5.532060 8.862335 24 6 0 1.313410 6.768399 9.347571 25 6 0 0.950691 7.317982 10.667573 26 6 0 0.329436 6.523570 11.640451 27 6 0 -0.014587 7.054583 12.873248 28 6 0 0.265965 8.398113 13.149938 29 6 0 0.891119 9.200929 12.189835 30 6 0 1.229432 8.659384 10.958720 31 6 0 -0.087939 8.953639 14.428299 32 1 0 4.216046 5.648226 0.406189 33 1 0 6.011167 8.812931 2.439992 34 1 0 0.827457 6.468530 4.705273 35 1 0 -0.477361 10.443532 4.565406 36 1 0 3.693272 8.374081 6.689696 37 1 0 0.411195 4.748251 9.334502 38 1 0 0.117504 5.478716 11.441379 39 1 0 -0.494598 6.436514 13.623442 40 1 0 1.106613 10.240181 12.411358 41 1 0 1.713287 9.271451 10.207006 42 1 0 5.320196 8.149239 4.822500 43 1 0 5.578054 6.392536 4.956272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127765 0.000000 3 F 5.946433 5.277993 0.000000 4 O 2.826997 4.930444 4.195706 0.000000 5 H 3.701805 5.062909 4.278844 0.977932 0.000000 6 N 7.611601 7.022964 3.892607 4.852685 4.163908 7 N 5.593731 5.957419 3.873968 2.772325 1.975338 8 N 5.646556 6.176322 2.861595 2.970615 2.555116 9 N 2.567143 5.634088 5.378438 4.193247 5.145053 10 N 9.353087 11.739628 12.348735 11.737673 12.702109 11 C 6.847900 6.485794 4.320847 4.050258 3.207996 12 C 6.915920 6.809397 2.893682 4.278807 3.812740 13 C 4.690460 6.138966 2.742329 2.421625 2.517370 14 C 3.350096 4.911620 2.962164 1.379442 1.911894 15 C 3.673692 3.695938 2.421526 2.480150 2.914400 16 C 3.531388 2.338355 3.596066 2.805104 3.122434 17 C 4.633718 1.341475 3.983953 4.130108 4.337415 18 C 5.564374 2.407507 3.567238 5.047039 5.296130 19 C 5.766091 3.570407 2.346286 4.839518 5.068744 20 C 5.092677 4.064397 1.349499 3.786784 4.024848 21 C 2.868184 4.863623 3.271190 2.399817 3.204935 22 C 1.743842 5.001652 4.693301 2.898243 3.850506 23 C 1.714256 5.959268 7.075316 4.494018 5.399677 24 C 2.543381 6.138793 6.690625 4.927724 5.886101 25 C 3.989076 7.167232 7.754830 6.383602 7.345585 26 C 4.701287 8.065869 9.090352 7.343429 8.292134 27 C 6.077431 9.150388 10.142784 8.678908 9.634455 28 C 6.764094 9.429992 10.036839 9.153039 10.117112 29 C 6.301644 8.686089 8.853547 8.413897 9.368670 30 C 4.985231 7.535745 7.631955 7.028704 7.982171 31 C 8.197728 10.693197 11.302272 10.584113 11.548464 32 H 7.360168 6.738830 5.279045 4.630369 3.695603 33 H 7.417540 7.312011 2.681671 4.964225 4.653029 34 H 2.934846 2.588891 4.472314 2.436834 2.758650 35 H 6.173373 2.683119 4.499247 6.012229 6.312855 36 H 3.746029 5.608856 3.088042 3.329357 4.065823 37 H 2.444981 6.542024 8.104418 5.261914 6.109640 38 H 4.422632 8.091879 9.417741 7.191946 8.108462 39 H 6.775681 9.925270 11.156944 9.470562 10.413575 40 H 7.129390 9.154609 9.004797 9.037174 9.974848 41 H 4.921697 7.098832 6.709284 6.585206 7.511241 42 H 5.273815 6.513181 2.260239 3.356489 3.552825 43 H 4.718876 6.960419 3.799046 2.588043 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616552 6.142315 0.000000 10 N 15.685358 14.231591 13.667627 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418376 12 C 1.321871 2.198724 1.341240 7.191559 14.597073 13 C 3.609427 2.431936 1.454778 4.897536 12.343178 14 C 4.488328 2.867603 2.438336 3.775516 11.377346 15 C 4.920704 3.702435 3.267601 3.605457 10.987179 16 C 5.561561 4.195155 4.197730 4.017262 11.127045 17 C 6.137022 5.131194 5.121685 4.814068 11.366353 18 C 6.382977 5.788907 5.479118 5.081126 11.230685 19 C 5.594178 5.257288 4.679315 5.042620 11.460183 20 C 4.696083 4.176202 3.468321 4.537823 11.505033 21 C 5.778298 4.326974 3.755864 2.409768 9.955303 22 C 7.086855 5.391574 5.042476 1.300380 8.874982 23 C 9.194621 7.252161 7.177537 2.308080 7.765979 24 C 9.303400 7.563163 7.249566 1.377761 6.863453 25 C 10.631011 8.975580 8.576605 2.459708 5.388455 26 C 11.808599 10.034599 9.740150 3.741294 4.831502 27 C 13.043613 11.336918 10.975904 4.879890 3.508956 28 C 13.217002 11.684064 11.179747 5.072739 2.596025 29 C 12.186431 10.799160 10.191810 4.226266 3.509488 30 C 10.858130 9.424811 8.850842 2.840431 4.833000 31 C 14.578866 13.092913 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176776 33 H 2.152619 3.226325 2.129031 7.332857 14.510760 34 H 5.896219 4.207649 4.476577 4.108950 11.209530 35 H 7.424183 6.873108 6.558870 5.486159 10.942543 36 H 6.020604 4.873106 4.030342 2.567511 9.719341 37 H 10.054178 8.029586 8.069869 3.351359 7.730137 38 H 11.848007 9.945562 9.786053 4.095838 5.635115 39 H 13.955086 12.176411 11.879916 5.845405 3.488080 40 H 12.507354 11.277450 10.570536 4.860668 3.489044 41 H 10.080370 8.798068 8.124255 2.466777 5.651412 42 H 3.931693 3.305276 2.069823 4.942954 12.127862 43 H 4.146695 2.794015 2.086120 5.117243 12.439600 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060382 3.622120 1.516442 0.000000 15 C 4.639580 4.124012 2.681372 1.558979 0.000000 16 C 5.038916 5.058943 3.891799 2.586688 1.482521 17 C 5.741046 5.744823 4.982674 3.820428 2.455131 18 C 6.290680 5.863802 5.295754 4.364615 2.818145 19 C 5.728201 4.914958 4.479237 3.863549 2.420392 20 C 4.797746 3.855408 3.152172 2.664904 1.472724 21 C 5.476493 4.791353 2.596611 1.470540 1.576499 22 C 6.613601 6.176336 3.880154 2.616507 2.672595 23 C 8.507808 8.406015 6.081573 4.784516 4.870061 24 C 8.800161 8.378479 6.033402 4.829403 4.727099 25 C 10.200040 9.648555 7.311288 6.184448 5.969985 26 C 11.284426 10.870023 8.488985 7.328767 7.190647 27 C 12.577289 12.062437 9.693878 8.580499 8.369473 28 C 12.886576 12.165958 9.871602 8.846077 8.513309 29 C 11.959498 11.097372 8.888235 7.934196 7.521147 30 C 10.593850 9.792731 7.559993 6.563202 6.186579 31 C 14.286218 13.505087 11.233795 10.244270 9.875962 32 H 1.080321 3.136817 4.463654 4.876404 5.404406 33 H 3.152182 1.080358 2.873083 4.069465 4.440988 34 H 5.143182 5.496509 4.171192 2.767088 2.224958 35 H 7.355651 6.912071 6.324329 5.354476 3.798217 36 H 5.945230 4.882840 2.758698 2.182528 2.210378 37 H 9.280297 9.329212 7.024292 5.723891 5.842382 38 H 11.211065 10.983542 8.586077 7.380676 7.361938 39 H 13.430248 13.002553 10.608901 9.474828 9.309611 40 H 12.390266 11.378791 9.275689 8.418271 7.923421 41 H 9.917768 8.981349 6.849067 5.938974 5.478805 42 H 4.144755 2.665351 1.087123 2.177080 2.908143 43 H 3.900254 3.168007 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631792 2.650238 22 C 3.090796 4.137319 4.655362 4.585754 3.876530 23 C 4.717307 5.573249 6.314643 6.618038 6.136130 24 C 4.828353 5.572129 6.005381 6.185097 5.775191 25 C 6.087117 6.657032 6.902183 7.105849 6.843747 26 C 7.162917 7.720551 8.079724 8.393273 8.150266 27 C 8.370693 8.825328 9.051685 9.365713 9.214168 28 C 8.646601 9.002971 9.003532 9.226759 9.159918 29 C 7.790551 8.120970 7.973744 8.082261 8.028697 30 C 6.477315 6.906767 6.855273 6.938408 6.787310 31 C 10.013407 10.298334 10.215764 10.443259 10.444332 32 H 5.561176 6.184703 6.860829 6.453644 5.634458 33 H 5.549172 6.153429 6.028688 4.910545 3.897429 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375733 3.700084 2.727557 37 H 5.537137 6.335498 7.166598 7.576997 7.139972 38 H 7.215610 7.847218 8.389671 8.767573 8.461578 39 H 9.235007 9.690720 9.989279 10.361409 10.210544 40 H 8.286134 8.528724 8.200386 8.226027 8.248191 41 H 5.925082 6.329598 6.127139 6.074005 5.923687 42 H 4.313667 5.252707 5.269974 4.253009 2.952578 43 H 4.671884 5.866791 6.283198 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098626 4.722048 3.021739 2.507079 1.401264 27 C 7.283856 5.974240 4.405095 3.778343 2.422012 28 C 7.450532 6.306124 5.207202 4.267447 2.792431 29 C 6.489408 5.518435 4.953957 3.764837 2.422048 30 C 5.127731 4.132244 3.772888 2.485694 1.400650 31 C 8.831539 7.726902 6.621069 5.705510 4.230506 32 H 6.302920 7.329212 9.053119 9.467228 10.897093 33 H 5.004385 6.455933 8.790451 8.600214 9.774271 34 H 2.961720 3.061181 4.264152 4.677286 6.023768 35 H 4.871056 5.274416 6.687669 6.291467 7.003202 36 H 1.085495 2.131791 4.486834 3.912321 4.945766 37 H 4.931673 3.482993 1.080119 2.212501 2.944767 38 H 6.293828 4.840714 2.721585 2.734503 2.162377 39 H 8.228635 6.868899 5.067115 4.654257 3.406319 40 H 6.951838 6.156568 5.897181 4.634957 3.406515 41 H 4.471703 3.734293 4.039982 2.676527 2.147024 42 H 2.751395 4.143530 6.477887 6.199784 7.344960 43 H 3.084930 4.113280 6.090406 6.132860 7.408636 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919757 13.240229 13.622341 12.748771 11.372900 33 H 11.053130 12.175974 12.160689 11.019295 9.770225 34 H 6.953254 8.232151 8.680492 7.967981 6.638300 35 H 8.128547 8.984396 8.856098 7.845299 6.853524 36 H 6.264963 7.329776 7.313121 6.227942 4.937253 37 H 2.911330 4.245372 5.282058 5.311271 4.313300 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147683 1.083428 42 H 8.604356 9.719708 9.744404 8.660277 7.392415 43 H 8.499612 9.715681 9.968791 9.065255 7.751031 31 32 33 34 35 31 C 0.000000 32 H 15.035611 0.000000 33 H 13.451334 4.168234 0.000000 34 H 10.077249 5.535120 6.123607 0.000000 35 H 9.982389 7.894435 7.019774 4.186018 0.000000 36 H 8.632463 6.869210 4.860577 3.972651 5.117559 37 H 6.624288 9.746878 9.768090 4.956047 7.481312 38 H 4.586827 11.772944 11.263979 6.845356 8.501898 39 H 2.673777 14.053730 13.154539 9.015686 9.904772 40 H 2.673985 13.224172 11.203564 8.584115 8.006828 41 H 4.600515 10.744653 8.888673 6.237798 6.164444 42 H 11.052889 5.194036 2.567932 4.798253 6.240316 43 H 11.330579 4.807528 3.518177 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614208 2.249170 0.000000 39 H 8.328820 4.697414 2.460374 0.000000 40 H 6.550615 6.333399 4.958905 4.301268 0.000000 41 H 4.134861 4.787071 4.295932 4.958191 2.483075 42 H 2.486736 7.484863 8.832285 10.686526 8.928443 43 H 3.237851 6.969146 8.526974 10.582951 9.506654 41 42 43 41 H 0.000000 42 H 6.577390 0.000000 43 H 7.127045 1.780559 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): 0.3272167 0.0637437 0.0618388 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 2865.8973245896 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000041 -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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2645. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2340 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2645. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2738 79. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 Conv=0.82D-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 -0.000000015 -0.000000086 -0.000001030 2 9 -0.000000330 0.000001462 0.000000267 3 9 -0.000000218 0.000001364 0.000000900 4 8 -0.000000171 0.000000992 -0.000000951 5 1 -0.000000173 0.000001303 -0.000001101 6 7 -0.000000354 0.000002659 -0.000000340 7 7 -0.000000150 0.000002011 -0.000000924 8 7 -0.000000231 0.000001690 -0.000000274 9 7 0.000000147 -0.000000748 -0.000000106 10 7 0.000000528 -0.000003935 0.000001028 11 6 -0.000000352 0.000002496 -0.000000700 12 6 -0.000000268 0.000002251 0.000000061 13 6 -0.000000203 0.000001083 -0.000000279 14 6 -0.000000076 0.000000973 -0.000000373 15 6 -0.000000300 0.000000813 0.000000141 16 6 -0.000000026 0.000001156 0.000000087 17 6 0.000000153 0.000001177 0.000000581 18 6 -0.000000288 0.000001258 0.000001088 19 6 -0.000000091 0.000001523 0.000001161 20 6 0.000000241 0.000000901 0.000000878 21 6 -0.000000066 0.000000251 -0.000000069 22 6 0.000000028 -0.000000176 -0.000000353 23 6 -0.000000011 -0.000000940 -0.000000940 24 6 0.000000135 -0.000001074 -0.000000258 25 6 0.000000154 -0.000001741 -0.000000035 26 6 0.000000203 -0.000002163 -0.000000386 27 6 0.000000325 -0.000002598 -0.000000120 28 6 0.000000336 -0.000002793 0.000000590 29 6 0.000000251 -0.000002500 0.000000950 30 6 0.000000224 -0.000001829 0.000000562 31 6 0.000000433 -0.000003519 0.000000469 32 1 -0.000000323 0.000002961 -0.000001012 33 1 -0.000000216 0.000002046 0.000000372 34 1 -0.000000132 0.000001165 -0.000000473 35 1 -0.000000068 0.000001178 0.000001450 36 1 -0.000000016 0.000000033 0.000000271 37 1 0.000000047 -0.000001117 -0.000001207 38 1 0.000000172 -0.000002066 -0.000000886 39 1 0.000000319 -0.000003074 -0.000000421 40 1 0.000000370 -0.000002564 0.000001269 41 1 0.000000231 -0.000001516 0.000000788 42 1 -0.000000113 0.000000859 0.000000077 43 1 -0.000000109 0.000000836 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003935 RMS 0.000001149 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 0.000000072 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 29 107 DE= -1.82D-12 DEPred=-1.52D-11 R= 1.20D-01 Trust test= 1.20D-01 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00043 0.00202 0.00284 0.00607 0.00871 Eigenvalues --- 0.01156 0.01408 0.01564 0.01659 0.01790 Eigenvalues --- 0.01833 0.01899 0.01948 0.02075 0.02085 Eigenvalues --- 0.02117 0.02146 0.02152 0.02183 0.02188 Eigenvalues --- 0.02202 0.02208 0.02239 0.02264 0.02390 Eigenvalues --- 0.02522 0.02535 0.02568 0.02593 0.02733 Eigenvalues --- 0.02996 0.03647 0.04563 0.05320 0.05733 Eigenvalues --- 0.05874 0.05973 0.06723 0.06827 0.07523 Eigenvalues --- 0.08195 0.08406 0.09158 0.10304 0.12517 Eigenvalues --- 0.13092 0.14356 0.15257 0.15827 0.15919 Eigenvalues --- 0.15989 0.15998 0.16005 0.16021 0.16082 Eigenvalues --- 0.16419 0.17005 0.19201 0.20087 0.20991 Eigenvalues --- 0.22006 0.22284 0.22697 0.22872 0.23882 Eigenvalues --- 0.24047 0.24344 0.24545 0.24821 0.24979 Eigenvalues --- 0.25228 0.25957 0.26364 0.27842 0.28888 Eigenvalues --- 0.29845 0.30407 0.30832 0.32420 0.32959 Eigenvalues --- 0.33375 0.33758 0.34367 0.34605 0.34969 Eigenvalues --- 0.35061 0.35277 0.35308 0.35348 0.35417 Eigenvalues --- 0.35434 0.35485 0.35572 0.35732 0.35965 Eigenvalues --- 0.36172 0.36488 0.39532 0.40494 0.42511 Eigenvalues --- 0.42669 0.44426 0.45783 0.45953 0.46429 Eigenvalues --- 0.46616 0.47904 0.48077 0.49011 0.50267 Eigenvalues --- 0.51019 0.51904 0.52027 0.52599 0.53847 Eigenvalues --- 0.54715 0.56035 0.56911 0.58470 0.61254 Eigenvalues --- 0.64518 0.68359 1.29943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.00291479D-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: 0.23930 0.76070 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 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 -0.00000 2.74913 R13 2.45736 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-0.00000 -0.00000 0.01648 D91 0.00695 -0.00000 -0.00000 -0.00000 -0.00000 0.00695 D92 -3.12606 0.00000 0.00000 -0.00000 -0.00000 -3.12606 D93 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D96 3.13748 -0.00000 -0.00000 0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 -0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12955 -0.00000 -0.00000 0.00000 0.00000 3.12955 D100 -0.00786 -0.00000 -0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14058 0.00000 0.00000 -0.00000 0.00000 -3.14058 D103 3.13611 -0.00000 -0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D105 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.719240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618094 5.312599 7.284420 2 9 0 -1.113993 7.942156 3.832599 3 9 0 3.890610 9.618379 3.870333 4 8 0 3.106206 5.627731 4.901539 5 1 0 3.255426 5.388007 3.965261 6 7 0 5.272921 7.439821 0.955630 7 7 0 4.363248 6.039324 2.465101 8 7 0 4.956404 7.080635 3.087596 9 7 0 2.048742 7.544108 8.478210 10 7 0 -0.372916 9.400884 15.457672 11 6 0 4.576211 6.301024 1.188004 12 6 0 5.490165 7.904696 2.173841 13 6 0 4.935425 7.172728 4.539304 14 6 0 3.532491 6.929898 5.061230 15 6 0 2.417083 8.010131 4.922021 16 6 0 1.059371 7.519482 4.584758 17 6 0 0.115839 8.375099 4.148239 18 6 0 0.349417 9.806007 4.257545 19 6 0 1.638424 10.186041 4.202711 20 6 0 2.662358 9.349269 4.360356 21 6 0 3.065460 7.582005 6.293758 22 6 0 2.282553 6.923123 7.359864 23 6 0 0.985086 5.532064 8.862332 24 6 0 1.313406 6.768402 9.347570 25 6 0 0.950690 7.317983 10.667574 26 6 0 0.329421 6.523574 11.640446 27 6 0 -0.014597 7.054586 12.873245 28 6 0 0.265973 8.398110 13.149943 29 6 0 0.891140 9.200923 12.189846 30 6 0 1.229449 8.659379 10.958729 31 6 0 -0.087926 8.953633 14.428306 32 1 0 4.216070 5.648208 0.406197 33 1 0 6.011149 8.812944 2.439990 34 1 0 0.827457 6.468528 4.705268 35 1 0 -0.477370 10.443526 4.565391 36 1 0 3.693263 8.374088 6.689694 37 1 0 0.411190 4.748254 9.334499 38 1 0 0.117474 5.478725 11.441368 39 1 0 -0.494619 6.436519 13.623434 40 1 0 1.106647 10.240170 12.411375 41 1 0 1.713314 9.271444 10.207019 42 1 0 5.320191 8.149248 4.822501 43 1 0 5.578054 6.392547 4.956280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127761 0.000000 3 F 5.946432 5.277992 0.000000 4 O 2.826996 4.930444 4.195706 0.000000 5 H 3.701805 5.062914 4.278845 0.977932 0.000000 6 N 7.611597 7.022960 3.892608 4.852682 4.163905 7 N 5.593731 5.957431 3.873978 2.772326 1.975338 8 N 5.646556 6.176323 2.861597 2.970615 2.555114 9 N 2.567143 5.634096 5.378439 4.193246 5.145053 10 N 9.353087 11.739650 12.348739 11.737671 12.702108 11 C 6.847899 6.485801 4.320854 4.050256 3.207994 12 C 6.915917 6.809389 2.893678 4.278804 3.812737 13 C 4.690461 6.138966 2.742329 2.421625 2.517369 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673689 3.695938 2.421526 2.480150 2.914403 16 C 3.531384 2.338355 3.596066 2.805104 3.122438 17 C 4.633714 1.341475 3.983952 4.130108 4.337420 18 C 5.564371 2.407507 3.567238 5.047039 5.296134 19 C 5.766088 3.570407 2.346286 4.839518 5.068748 20 C 5.092675 4.064397 1.349499 3.786783 4.024851 21 C 2.868184 4.863624 3.271190 2.399817 3.204936 22 C 1.743842 5.001654 4.693301 2.898242 3.850506 23 C 1.714256 5.959269 7.075316 4.494017 5.399677 24 C 2.543380 6.138800 6.690626 4.927723 5.886101 25 C 3.989076 7.167244 7.754833 6.383601 7.345585 26 C 4.701287 8.065871 9.090354 7.343428 8.292134 27 C 6.077431 9.150395 10.142786 8.678907 9.634455 28 C 6.764095 9.430010 10.036843 9.153038 10.117112 29 C 6.301645 8.686116 8.853552 8.413895 9.368670 30 C 4.985231 7.535771 7.631960 7.028703 7.982171 31 C 8.197728 10.693218 11.302275 10.584111 11.548464 32 H 7.360167 6.738842 5.279055 4.630368 3.695602 33 H 7.417536 7.311995 2.681658 4.964221 4.653025 34 H 2.934843 2.588891 4.472314 2.436834 2.758654 35 H 6.173370 2.683119 4.499247 6.012229 6.312859 36 H 3.746030 5.608856 3.088042 3.329357 4.065823 37 H 2.444980 6.542025 8.104418 5.261913 6.109639 38 H 4.422632 8.091870 9.417741 7.191945 8.108461 39 H 6.775681 9.925271 11.156946 9.470561 10.413574 40 H 7.129390 9.154644 9.004803 9.037172 9.974848 41 H 4.921697 7.098866 6.709290 6.585204 7.511241 42 H 5.273817 6.513180 2.260237 3.356490 3.552824 43 H 4.718877 6.960420 3.799045 2.588044 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616555 6.142315 0.000000 10 N 15.685358 14.231593 13.667625 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815399 15.418378 12 C 1.321871 2.198724 1.341240 7.191556 14.597070 13 C 3.609427 2.431936 1.454778 4.897534 12.343172 14 C 4.488326 2.867606 2.438336 3.775516 11.377345 15 C 4.920703 3.702444 3.267603 3.605460 10.987185 16 C 5.561557 4.195166 4.197731 4.017267 11.127056 17 C 6.137018 5.131207 5.121686 4.814075 11.366371 18 C 6.382975 5.788920 5.479120 5.081133 11.230705 19 C 5.594178 5.257301 4.679318 5.042625 11.460196 20 C 4.696082 4.176213 3.468323 4.537825 11.505041 21 C 5.778297 4.326978 3.755865 2.409768 9.955303 22 C 7.086853 5.391577 5.042476 1.300380 8.874982 23 C 9.194619 7.252162 7.177536 2.308080 7.765980 24 C 9.303398 7.563165 7.249566 1.377761 6.863453 25 C 10.631010 8.975582 8.576604 2.459708 5.388455 26 C 11.808598 10.034600 9.740150 3.741295 4.831501 27 C 13.043612 11.336920 10.975904 4.879891 3.508956 28 C 13.217001 11.684066 11.179746 5.072738 2.596025 29 C 12.186430 10.799162 10.191808 4.226265 3.509488 30 C 10.858129 9.424813 8.850840 2.840430 4.833000 31 C 14.578865 13.092915 12.552494 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570247 16.176781 33 H 2.152619 3.226326 2.129031 7.332852 14.510754 34 H 5.896215 4.207657 4.476577 4.108954 11.209540 35 H 7.424181 6.873121 6.558873 5.486167 10.942568 36 H 6.020604 4.873110 4.030343 2.567510 9.719339 37 H 10.054174 8.029586 8.069868 3.351359 7.730138 38 H 11.848005 9.945563 9.786054 4.095840 5.635114 39 H 13.955085 12.176413 11.879917 5.845405 3.488080 40 H 12.507354 11.277453 10.570532 4.860667 3.489044 41 H 10.080370 8.798071 8.124252 2.466776 5.651412 42 H 3.931693 3.305277 2.069823 4.942953 12.127857 43 H 4.146696 2.794011 2.086120 5.117238 12.439588 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060383 3.622117 1.516442 0.000000 15 C 4.639586 4.124007 2.681373 1.558979 0.000000 16 C 5.038922 5.058937 3.891799 2.586688 1.482521 17 C 5.741053 5.744815 4.982674 3.820428 2.455131 18 C 6.290689 5.863795 5.295754 4.364615 2.818145 19 C 5.728211 4.914952 4.479237 3.863548 2.420392 20 C 4.797754 3.855403 3.152172 2.664903 1.472724 21 C 5.476495 4.791351 2.596610 1.470540 1.576499 22 C 6.613602 6.176333 3.880153 2.616507 2.672595 23 C 8.507808 8.406012 6.081573 4.784516 4.870061 24 C 8.800162 8.378476 6.033400 4.829403 4.727101 25 C 10.200041 9.648552 7.311285 6.184448 5.969988 26 C 11.284426 10.870022 8.488986 7.328767 7.190648 27 C 12.577290 12.062435 9.693877 8.580499 8.369475 28 C 12.886578 12.165955 9.871598 8.846076 8.513314 29 C 11.959501 11.097368 8.888228 7.934195 7.521155 30 C 10.593852 9.792727 7.559987 6.563200 6.186586 31 C 14.286221 13.505084 11.233790 10.244269 9.875967 32 H 1.080321 3.136817 4.463654 4.876406 5.404414 33 H 3.152182 1.080358 2.873084 4.069460 4.440978 34 H 5.143185 5.496503 4.171192 2.767089 2.224958 35 H 7.355660 6.912065 6.324330 5.354476 3.798217 36 H 5.945232 4.882839 2.758697 2.182528 2.210378 37 H 9.280295 9.329209 7.024291 5.723890 5.842381 38 H 11.211064 10.983541 8.586080 7.380677 7.361936 39 H 13.430249 13.002552 10.608901 9.474828 9.309611 40 H 12.390270 11.378786 9.275680 8.418269 7.923430 41 H 9.917772 8.981345 6.849058 5.938972 5.478815 42 H 4.144756 2.665350 1.087123 2.177080 2.908142 43 H 3.900252 3.168010 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058231 3.631792 2.650238 22 C 3.090798 4.137320 4.655364 4.585755 3.876530 23 C 4.717308 5.573250 6.314644 6.618038 6.136130 24 C 4.828357 5.572135 6.005387 6.185100 5.775193 25 C 6.087123 6.657042 6.902193 7.105856 6.843751 26 C 7.162918 7.720552 8.079727 8.393274 8.150267 27 C 8.370697 8.825333 9.051691 9.365717 9.214171 28 C 8.646611 9.002986 9.003548 9.226770 9.159924 29 C 7.790565 8.120993 7.973769 8.082278 8.028707 30 C 6.477330 6.906788 6.855295 6.938424 6.787319 31 C 10.013418 10.298350 10.215782 10.443271 10.444339 32 H 5.561185 6.184715 6.860843 6.453658 5.634469 33 H 5.549160 6.153414 6.028672 4.910530 3.897416 34 H 1.082964 2.109904 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388276 4.375734 3.700084 2.727556 37 H 5.537137 6.335498 7.166599 7.576997 7.139972 38 H 7.215605 7.847211 8.389664 8.767569 8.461576 39 H 9.235007 9.690721 9.989280 10.361410 10.210545 40 H 8.286153 8.528753 8.200417 8.226050 8.248203 41 H 5.925102 6.329627 6.127170 6.074028 5.923700 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866791 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098627 4.722048 3.021738 2.507079 1.401264 27 C 7.283857 5.974241 4.405095 3.778343 2.422012 28 C 7.450532 6.306124 5.207202 4.267448 2.792431 29 C 6.489407 5.518435 4.953958 3.764837 2.422048 30 C 5.127731 4.132244 3.772889 2.485695 1.400650 31 C 8.831539 7.726902 6.621069 5.705510 4.230506 32 H 6.302924 7.329214 9.053119 9.467229 10.897096 33 H 5.004380 6.455928 8.790447 8.600209 9.774266 34 H 2.961721 3.061183 4.264152 4.677290 6.023774 35 H 4.871057 5.274418 6.687671 6.291474 7.003214 36 H 1.085495 2.131791 4.486834 3.912321 4.945765 37 H 4.931673 3.482993 1.080118 2.212501 2.944768 38 H 6.293829 4.840715 2.721584 2.734503 2.162377 39 H 8.228636 6.868899 5.067115 4.654257 3.406319 40 H 6.951836 6.156568 5.897182 4.634957 3.406515 41 H 4.471702 3.734292 4.039983 2.676528 2.147024 42 H 2.751395 4.143530 6.477888 6.199784 7.344959 43 H 3.084929 4.113278 6.090405 6.132856 7.408630 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919758 13.240231 13.622345 12.748777 11.372905 33 H 11.053127 12.175970 12.160684 11.019288 9.770217 34 H 6.953255 8.232155 8.680501 7.967995 6.638313 35 H 8.128550 8.984404 8.856118 7.845329 6.853552 36 H 6.264964 7.329776 7.313119 6.227938 4.937249 37 H 2.911329 4.245372 5.282059 5.311272 4.313301 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147683 1.083428 42 H 8.604358 9.719709 9.744401 8.660271 7.392408 43 H 8.499611 9.715677 9.968782 9.065242 7.751019 31 32 33 34 35 31 C 0.000000 32 H 15.035616 0.000000 33 H 13.451328 4.168234 0.000000 34 H 10.077259 5.535127 6.123596 0.000000 35 H 9.982412 7.894450 7.019758 4.186019 0.000000 36 H 8.632461 6.869213 4.860574 3.972651 5.117560 37 H 6.624289 9.746876 9.768086 4.956047 7.481314 38 H 4.586827 11.772943 11.263978 6.845350 8.501890 39 H 2.673777 14.053731 13.154536 9.015686 9.904774 40 H 2.673985 13.224180 11.203555 8.584132 8.006868 41 H 4.600514 10.744661 8.888664 6.237816 6.164482 42 H 11.052885 5.194037 2.567931 4.798252 6.240315 43 H 11.330568 4.807525 3.518183 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614211 2.249167 0.000000 39 H 8.328822 4.697413 2.460374 0.000000 40 H 6.550609 6.333401 4.958905 4.301268 0.000000 41 H 4.134854 4.787073 4.295933 4.958191 2.483075 42 H 2.486737 7.484864 8.832290 10.686528 8.928434 43 H 3.237849 6.969145 8.526978 10.582951 9.506636 41 42 43 41 H 0.000000 42 H 6.577380 0.000000 43 H 7.127028 1.780559 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): 0.3272163 0.0637436 0.0618388 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 2865.8970363508 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000001 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1794 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3116 509. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 Conv=0.24D-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 -0.000000061 -0.000000200 -0.000000980 2 9 -0.000000054 0.000001526 0.000000363 3 9 -0.000000066 0.000001383 0.000000838 4 8 -0.000000128 0.000000937 -0.000001049 5 1 -0.000000207 0.000001355 -0.000001045 6 7 -0.000000292 0.000002734 -0.000000184 7 7 -0.000000276 0.000002083 -0.000000872 8 7 -0.000000169 0.000001821 -0.000000339 9 7 0.000000057 -0.000000729 -0.000000051 10 7 0.000000478 -0.000003909 0.000000969 11 6 -0.000000395 0.000002507 -0.000000758 12 6 -0.000000210 0.000002046 -0.000000014 13 6 -0.000000108 0.000001047 -0.000000383 14 6 -0.000000125 0.000000746 -0.000000380 15 6 0.000000058 0.000000916 0.000000178 16 6 -0.000000192 0.000001134 0.000000012 17 6 -0.000000278 0.000001298 0.000000427 18 6 0.000000033 0.000001281 0.000001149 19 6 -0.000000086 0.000001210 0.000001217 20 6 -0.000000256 0.000001246 0.000000805 21 6 -0.000000051 0.000000318 -0.000000025 22 6 0.000000025 -0.000000193 -0.000000286 23 6 0.000000078 -0.000000841 -0.000000946 24 6 0.000000099 -0.000001162 -0.000000289 25 6 0.000000210 -0.000001706 -0.000000089 26 6 0.000000236 -0.000002156 -0.000000407 27 6 0.000000309 -0.000002647 -0.000000090 28 6 0.000000330 -0.000002885 0.000000483 29 6 0.000000277 -0.000002440 0.000000842 30 6 0.000000222 -0.000001882 0.000000539 31 6 0.000000411 -0.000003466 0.000000728 32 1 -0.000000383 0.000002971 -0.000001035 33 1 -0.000000211 0.000001989 0.000000385 34 1 -0.000000142 0.000001000 -0.000000456 35 1 -0.000000065 0.000001137 0.000001468 36 1 0.000000006 0.000000090 0.000000310 37 1 0.000000068 -0.000001085 -0.000001217 38 1 0.000000192 -0.000002077 -0.000000875 39 1 0.000000327 -0.000003063 -0.000000412 40 1 0.000000338 -0.000002534 0.000001281 41 1 0.000000212 -0.000001522 0.000000793 42 1 -0.000000101 0.000000907 0.000000119 43 1 -0.000000110 0.000000813 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003909 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000027 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 29 108 DE= -4.00D-11 DEPred=-1.72D-11 R= 2.33D+00 Trust test= 2.33D+00 RLast= 4.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00038 0.00212 0.00266 0.00622 0.00877 Eigenvalues --- 0.01122 0.01421 0.01563 0.01673 0.01791 Eigenvalues --- 0.01835 0.01896 0.01950 0.02076 0.02085 Eigenvalues --- 0.02117 0.02146 0.02152 0.02180 0.02184 Eigenvalues --- 0.02202 0.02208 0.02239 0.02263 0.02390 Eigenvalues --- 0.02522 0.02536 0.02568 0.02595 0.02746 Eigenvalues --- 0.02992 0.03647 0.04562 0.05295 0.05726 Eigenvalues --- 0.05912 0.05974 0.06707 0.06836 0.07513 Eigenvalues --- 0.08182 0.08398 0.09157 0.10463 0.12538 Eigenvalues --- 0.13040 0.14270 0.15218 0.15828 0.15918 Eigenvalues --- 0.15990 0.15999 0.16006 0.16022 0.16085 Eigenvalues --- 0.16434 0.17042 0.19197 0.19976 0.20997 Eigenvalues --- 0.22006 0.22242 0.22718 0.22865 0.23881 Eigenvalues --- 0.24047 0.24359 0.24537 0.24825 0.24980 Eigenvalues --- 0.25240 0.25950 0.26371 0.27825 0.28884 Eigenvalues --- 0.29792 0.30325 0.30809 0.32425 0.32850 Eigenvalues --- 0.33375 0.33731 0.34361 0.34600 0.34969 Eigenvalues --- 0.35062 0.35275 0.35308 0.35352 0.35417 Eigenvalues --- 0.35433 0.35484 0.35569 0.35733 0.35963 Eigenvalues --- 0.36176 0.36480 0.39614 0.40490 0.42512 Eigenvalues --- 0.42679 0.44319 0.45796 0.45991 0.46537 Eigenvalues --- 0.46606 0.47912 0.48101 0.49042 0.50244 Eigenvalues --- 0.51004 0.51908 0.52042 0.52533 0.53830 Eigenvalues --- 0.54690 0.56046 0.56838 0.58469 0.61271 Eigenvalues --- 0.64521 0.68227 1.29950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.01880377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.71670 0.28330 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 -0.00000 0.00000 0.00000 2.60359 R15 2.18821 0.00000 -0.00000 0.00000 0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 -0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 -0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.191165D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618087 5.312602 7.284418 2 9 0 -1.113994 7.942157 3.832593 3 9 0 3.890610 9.618379 3.870334 4 8 0 3.106203 5.627732 4.901538 5 1 0 3.255426 5.388008 3.965260 6 7 0 5.272928 7.439818 0.955633 7 7 0 4.363250 6.039323 2.465102 8 7 0 4.956405 7.080635 3.087598 9 7 0 2.048739 7.544108 8.478210 10 7 0 -0.372908 9.400881 15.457676 11 6 0 4.576216 6.301022 1.188006 12 6 0 5.490168 7.904694 2.173844 13 6 0 4.935423 7.172728 4.539306 14 6 0 3.532488 6.929899 5.061230 15 6 0 2.417082 8.010132 4.922019 16 6 0 1.059369 7.519483 4.584754 17 6 0 0.115838 8.375100 4.148233 18 6 0 0.349417 9.806008 4.257539 19 6 0 1.638424 10.186042 4.202706 20 6 0 2.662357 9.349270 4.360354 21 6 0 3.065456 7.582006 6.293757 22 6 0 2.282548 6.923125 7.359863 23 6 0 0.985080 5.532066 8.862331 24 6 0 1.313403 6.768403 9.347570 25 6 0 0.950690 7.317983 10.667575 26 6 0 0.329427 6.523572 11.640449 27 6 0 -0.014590 7.054583 12.873249 28 6 0 0.265977 8.398109 13.149946 29 6 0 0.891138 9.200923 12.189846 30 6 0 1.229445 8.659380 10.958728 31 6 0 -0.087920 8.953631 14.428310 32 1 0 4.216077 5.648205 0.406199 33 1 0 6.011152 8.812942 2.439993 34 1 0 0.827455 6.468529 4.705265 35 1 0 -0.477371 10.443528 4.565384 36 1 0 3.693259 8.374089 6.689694 37 1 0 0.411183 4.748257 9.334498 38 1 0 0.117483 5.478722 11.441372 39 1 0 -0.494607 6.436514 13.623439 40 1 0 1.106643 10.240171 12.411375 41 1 0 1.713306 9.271446 10.207017 42 1 0 5.320189 8.149248 4.822503 43 1 0 5.578051 6.392547 4.956283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127759 0.000000 3 F 5.946432 5.277993 0.000000 4 O 2.826997 4.930443 4.195706 0.000000 5 H 3.701807 5.062915 4.278845 0.977932 0.000000 6 N 7.611599 7.022963 3.892610 4.852682 4.163904 7 N 5.593732 5.957432 3.873978 2.772326 1.975338 8 N 5.646557 6.176323 2.861597 2.970615 2.555114 9 N 2.567143 5.634100 5.378440 4.193246 5.145054 10 N 9.353087 11.739661 12.348741 11.737671 12.702109 11 C 6.847900 6.485804 4.320856 4.050256 3.207994 12 C 6.915918 6.809391 2.893679 4.278804 3.812736 13 C 4.690461 6.138966 2.742329 2.421625 2.517369 14 C 3.350097 4.911620 2.962163 1.379442 1.911895 15 C 3.673689 3.695938 2.421526 2.480150 2.914403 16 C 3.531384 2.338355 3.596066 2.805103 3.122439 17 C 4.633713 1.341475 3.983953 4.130107 4.337420 18 C 5.564370 2.407507 3.567238 5.047039 5.296134 19 C 5.766088 3.570407 2.346286 4.839518 5.068748 20 C 5.092675 4.064397 1.349499 3.786783 4.024851 21 C 2.868184 4.863624 3.271189 2.399817 3.204936 22 C 1.743842 5.001655 4.693301 2.898243 3.850507 23 C 1.714255 5.959271 7.075316 4.494018 5.399678 24 C 2.543380 6.138804 6.690626 4.927724 5.886102 25 C 3.989076 7.167251 7.754833 6.383601 7.345586 26 C 4.701287 8.065882 9.090355 7.343428 8.292134 27 C 6.077431 9.150407 10.142787 8.678907 9.634456 28 C 6.764094 9.430020 10.036844 9.153038 10.117112 29 C 6.301644 8.686123 8.853553 8.413896 9.368671 30 C 4.985231 7.535776 7.631960 7.028703 7.982172 31 C 8.197728 10.693228 11.302277 10.584111 11.548465 32 H 7.360168 6.738846 5.279057 4.630369 3.695602 33 H 7.417537 7.311997 2.681660 4.964221 4.653025 34 H 2.934842 2.588891 4.472314 2.436834 2.758655 35 H 6.173369 2.683119 4.499247 6.012229 6.312860 36 H 3.746030 5.608857 3.088041 3.329357 4.065824 37 H 2.444981 6.542027 8.104418 5.261914 6.109641 38 H 4.422632 8.091883 9.417742 7.191945 8.108462 39 H 6.775681 9.925285 11.156947 9.470561 10.413575 40 H 7.129390 9.154649 9.004804 9.037173 9.974849 41 H 4.921697 7.098867 6.709290 6.585205 7.511242 42 H 5.273817 6.513180 2.260237 3.356490 3.552824 43 H 4.718878 6.960419 3.799045 2.588044 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616555 6.142314 0.000000 10 N 15.685359 14.231593 13.667624 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815400 15.418380 12 C 1.321871 2.198724 1.341240 7.191557 14.597069 13 C 3.609427 2.431936 1.454778 4.897533 12.343170 14 C 4.488327 2.867607 2.438336 3.775515 11.377344 15 C 4.920705 3.702445 3.267603 3.605461 10.987188 16 C 5.561560 4.195167 4.197731 4.017270 11.127062 17 C 6.137021 5.131208 5.121687 4.814079 11.366380 18 C 6.382977 5.788920 5.479120 5.081137 11.230714 19 C 5.594180 5.257302 4.679318 5.042629 11.460204 20 C 4.696085 4.176214 3.468323 4.537827 11.505045 21 C 5.778298 4.326978 3.755865 2.409768 9.955303 22 C 7.086855 5.391577 5.042476 1.300380 8.874982 23 C 9.194620 7.252163 7.177536 2.308080 7.765980 24 C 9.303400 7.563166 7.249565 1.377761 6.863453 25 C 10.631011 8.975583 8.576604 2.459708 5.388455 26 C 11.808599 10.034600 9.740149 3.741294 4.831501 27 C 13.043613 11.336920 10.975902 4.879890 3.508956 28 C 13.217002 11.684066 11.179745 5.072739 2.596025 29 C 12.186432 10.799163 10.191807 4.226265 3.509488 30 C 10.858131 9.424814 8.850840 2.840431 4.833000 31 C 14.578866 13.092915 12.552493 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570249 16.176783 33 H 2.152620 3.226325 2.129031 7.332852 14.510753 34 H 5.896217 4.207659 4.476577 4.108957 11.209546 35 H 7.424184 6.873122 6.558873 5.486171 10.942580 36 H 6.020604 4.873110 4.030342 2.567509 9.719337 37 H 10.054175 8.029587 8.069869 3.351359 7.730137 38 H 11.848005 9.945563 9.786052 4.095839 5.635114 39 H 13.955085 12.176412 11.879915 5.845405 3.488080 40 H 12.507355 11.277453 10.570532 4.860667 3.489044 41 H 10.080371 8.798072 8.124252 2.466777 5.651412 42 H 3.931693 3.305277 2.069824 4.942951 12.127854 43 H 4.146696 2.794010 2.086120 5.117236 12.439584 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060384 3.622118 1.516442 0.000000 15 C 4.639587 4.124008 2.681373 1.558979 0.000000 16 C 5.038924 5.058938 3.891799 2.586688 1.482521 17 C 5.741056 5.744817 4.982674 3.820428 2.455131 18 C 6.290691 5.863796 5.295754 4.364615 2.818145 19 C 5.728212 4.914953 4.479237 3.863548 2.420392 20 C 4.797756 3.855404 3.152172 2.664904 1.472724 21 C 5.476496 4.791351 2.596610 1.470540 1.576498 22 C 6.613603 6.176334 3.880153 2.616507 2.672596 23 C 8.507809 8.406012 6.081572 4.784516 4.870062 24 C 8.800163 8.378477 6.033399 4.829403 4.727102 25 C 10.200043 9.648552 7.311284 6.184448 5.969990 26 C 11.284427 10.870021 8.488983 7.328767 7.190651 27 C 12.577291 12.062434 9.693874 8.580498 8.369478 28 C 12.886580 12.165955 9.871596 8.846076 8.513317 29 C 11.959503 11.097369 8.888227 7.934195 7.521157 30 C 10.593854 9.792727 7.559986 6.563201 6.186587 31 C 14.286222 13.505083 11.233787 10.244268 9.875970 32 H 1.080321 3.136817 4.463654 4.876407 5.404416 33 H 3.152183 1.080358 2.873084 4.069460 4.440979 34 H 5.143187 5.496504 4.171192 2.767089 2.224958 35 H 7.355662 6.912066 6.324330 5.354476 3.798217 36 H 5.945233 4.882839 2.758697 2.182528 2.210378 37 H 9.280297 9.329210 7.024291 5.723891 5.842382 38 H 11.211065 10.983540 8.586076 7.380676 7.361939 39 H 13.430250 13.002551 10.608898 9.474827 9.309614 40 H 12.390272 11.378787 9.275679 8.418269 7.923432 41 H 9.917774 8.981346 6.849059 5.938973 5.478815 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900252 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058231 3.631792 2.650238 22 C 3.090798 4.137321 4.655365 4.585756 3.876531 23 C 4.717309 5.573252 6.314646 6.618040 6.136131 24 C 4.828360 5.572139 6.005391 6.185104 5.775195 25 C 6.087127 6.657048 6.902199 7.105861 6.843754 26 C 7.162924 7.720561 8.079736 8.393281 8.150271 27 C 8.370703 8.825343 9.051701 9.365725 9.214175 28 C 8.646616 9.002994 9.003557 9.226777 9.159928 29 C 7.790569 8.120998 7.973775 8.082283 8.028709 30 C 6.477332 6.906792 6.855300 6.938429 6.787321 31 C 10.013423 10.298358 10.215791 10.443279 10.444343 32 H 5.561188 6.184718 6.860846 6.453660 5.634471 33 H 5.549161 6.153415 6.028673 4.910531 3.897417 34 H 1.082964 2.109904 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388276 4.375735 3.700085 2.727557 37 H 5.537138 6.335500 7.166601 7.576999 7.139973 38 H 7.215612 7.847221 8.389675 8.767576 8.461580 39 H 9.235014 9.690732 9.989292 10.361418 10.210549 40 H 8.286155 8.528757 8.200422 8.226054 8.248205 41 H 5.925103 6.329629 6.127172 6.074030 5.923700 42 H 4.313666 5.252706 5.269973 4.253008 2.952576 43 H 4.671885 5.866791 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098626 4.722048 3.021739 2.507079 1.401264 27 C 7.283857 5.974241 4.405095 3.778343 2.422012 28 C 7.450532 6.306124 5.207202 4.267447 2.792431 29 C 6.489408 5.518435 4.953957 3.764837 2.422048 30 C 5.127731 4.132244 3.772889 2.485694 1.400650 31 C 8.831539 7.726902 6.621069 5.705510 4.230506 32 H 6.302925 7.329215 9.053121 9.467231 10.897098 33 H 5.004381 6.455929 8.790447 8.600209 9.774266 34 H 2.961720 3.061183 4.264154 4.677293 6.023778 35 H 4.871057 5.274419 6.687673 6.291480 7.003222 36 H 1.085495 2.131790 4.486834 3.912320 4.945764 37 H 4.931673 3.482993 1.080119 2.212501 2.944767 38 H 6.293829 4.840715 2.721584 2.734503 2.162377 39 H 8.228635 6.868899 5.067115 4.654257 3.406319 40 H 6.951837 6.156568 5.897181 4.634957 3.406515 41 H 4.471702 3.734292 4.039983 2.676527 2.147024 42 H 2.751395 4.143529 6.477887 6.199782 7.344956 43 H 3.084929 4.113278 6.090404 6.132854 7.408627 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919760 13.240233 13.622348 12.748779 11.372908 33 H 11.053126 12.175969 12.160683 11.019288 9.770217 34 H 6.953261 8.232161 8.680506 7.967998 6.638316 35 H 8.128562 8.984417 8.856129 7.845337 6.853558 36 H 6.264962 7.329774 7.313118 6.227938 4.937249 37 H 2.911329 4.245372 5.282059 5.311272 4.313301 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147683 1.083428 42 H 8.604354 9.719705 9.744398 8.660269 7.392407 43 H 8.499606 9.715672 9.968777 9.065239 7.751017 31 32 33 34 35 31 C 0.000000 32 H 15.035619 0.000000 33 H 13.451327 4.168234 0.000000 34 H 10.077264 5.535130 6.123597 0.000000 35 H 9.982423 7.894453 7.019759 4.186019 0.000000 36 H 8.632459 6.869214 4.860574 3.972651 5.117560 37 H 6.624288 9.746879 9.768086 4.956049 7.481316 38 H 4.586827 11.772945 11.263977 6.845357 8.501903 39 H 2.673777 14.053733 13.154534 9.015693 9.904788 40 H 2.673985 13.224182 11.203555 8.584135 8.006874 41 H 4.600514 10.744663 8.888665 6.237817 6.164484 42 H 11.052882 5.194037 2.567932 4.798252 6.240315 43 H 11.330564 4.807524 3.518182 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614209 2.249168 0.000000 39 H 8.328820 4.697413 2.460374 0.000000 40 H 6.550609 6.333400 4.958905 4.301268 0.000000 41 H 4.134855 4.787072 4.295933 4.958191 2.483075 42 H 2.486736 7.484863 8.832286 10.686523 8.928432 43 H 3.237849 6.969145 8.526972 10.582944 9.506635 41 42 43 41 H 0.000000 42 H 6.577380 0.000000 43 H 7.127028 1.780559 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): 0.3272160 0.0637436 0.0618388 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 2865.8968024377 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000008 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3448 2673. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1771 1309. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 2 cycles NFock= 2 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 -0.000000014 -0.000000158 -0.000001008 2 9 -0.000000039 0.000001529 0.000000381 3 9 -0.000000056 0.000001368 0.000000815 4 8 -0.000000146 0.000000849 -0.000000942 5 1 -0.000000219 0.000001375 -0.000001069 6 7 -0.000000334 0.000002754 -0.000000164 7 7 -0.000000265 0.000001973 -0.000000753 8 7 -0.000000153 0.000001741 -0.000000462 9 7 0.000000081 -0.000000663 0.000000021 10 7 0.000000439 -0.000003901 0.000000976 11 6 -0.000000328 0.000002664 -0.000000783 12 6 -0.000000244 0.000002091 -0.000000024 13 6 -0.000000081 0.000001023 -0.000000377 14 6 -0.000000093 0.000000788 -0.000000409 15 6 -0.000000017 0.000000981 0.000000208 16 6 -0.000000149 0.000001062 -0.000000010 17 6 -0.000000309 0.000001390 0.000000401 18 6 0.000000022 0.000001319 0.000001141 19 6 -0.000000061 0.000001065 0.000001290 20 6 -0.000000277 0.000001347 0.000000743 21 6 -0.000000041 0.000000277 0.000000002 22 6 0.000000002 -0.000000291 -0.000000341 23 6 0.000000085 -0.000000886 -0.000000885 24 6 0.000000063 -0.000001167 -0.000000381 25 6 0.000000216 -0.000001704 -0.000000099 26 6 0.000000159 -0.000002181 -0.000000340 27 6 0.000000277 -0.000002624 -0.000000125 28 6 0.000000314 -0.000002845 0.000000522 29 6 0.000000287 -0.000002488 0.000000888 30 6 0.000000280 -0.000001814 0.000000576 31 6 0.000000483 -0.000003504 0.000000631 32 1 -0.000000402 0.000002976 -0.000001006 33 1 -0.000000211 0.000001965 0.000000359 34 1 -0.000000144 0.000000990 -0.000000446 35 1 -0.000000064 0.000001134 0.000001475 36 1 0.000000019 0.000000092 0.000000285 37 1 0.000000077 -0.000001079 -0.000001237 38 1 0.000000171 -0.000002067 -0.000000896 39 1 0.000000302 -0.000003055 -0.000000433 40 1 0.000000363 -0.000002544 0.000001277 41 1 0.000000232 -0.000001533 0.000000807 42 1 -0.000000090 0.000000919 0.000000105 43 1 -0.000000136 0.000000831 -0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003901 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 0.000000230 RMS 0.000000056 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 29 109 Trust test= 0.00D+00 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00057 0.00204 0.00275 0.00670 0.00861 Eigenvalues --- 0.01126 0.01415 0.01578 0.01670 0.01791 Eigenvalues --- 0.01835 0.01901 0.01952 0.02077 0.02085 Eigenvalues --- 0.02119 0.02146 0.02152 0.02183 0.02200 Eigenvalues --- 0.02208 0.02224 0.02250 0.02264 0.02402 Eigenvalues --- 0.02523 0.02529 0.02582 0.02597 0.02790 Eigenvalues --- 0.03011 0.03669 0.04555 0.05384 0.05716 Eigenvalues --- 0.05870 0.05969 0.06715 0.06857 0.07515 Eigenvalues --- 0.08282 0.08469 0.09162 0.10357 0.12559 Eigenvalues --- 0.13027 0.14437 0.15076 0.15829 0.15932 Eigenvalues --- 0.15989 0.15998 0.16005 0.16017 0.16081 Eigenvalues --- 0.16372 0.17021 0.19216 0.20330 0.20986 Eigenvalues --- 0.22006 0.22231 0.22733 0.22901 0.23887 Eigenvalues --- 0.24060 0.24331 0.24563 0.24854 0.24977 Eigenvalues --- 0.25219 0.25963 0.26380 0.27700 0.28884 Eigenvalues --- 0.29893 0.30627 0.30783 0.32298 0.32827 Eigenvalues --- 0.33364 0.34087 0.34400 0.34574 0.34969 Eigenvalues --- 0.35071 0.35279 0.35315 0.35360 0.35417 Eigenvalues --- 0.35435 0.35491 0.35574 0.35738 0.35967 Eigenvalues --- 0.36168 0.36646 0.39207 0.40460 0.42512 Eigenvalues --- 0.42658 0.44536 0.45819 0.46037 0.46362 Eigenvalues --- 0.46640 0.47923 0.48066 0.48969 0.50454 Eigenvalues --- 0.51108 0.51830 0.52007 0.52738 0.53945 Eigenvalues --- 0.54774 0.56125 0.56879 0.58461 0.61363 Eigenvalues --- 0.64548 0.68890 1.30004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-7.44384950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.15287 0.84713 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 -0.00000 0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 0.00000 -0.00000 2.60359 R15 2.18821 0.00000 -0.00000 0.00000 0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 0.00000 -0.00000 0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 -0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 -0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 0.00000 2.54439 R27 2.04651 0.00000 -0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 0.00000 -0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 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 0.000017 0.000004 NO Predicted change in Energy=-7.264261D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618112 5.312590 7.284426 2 9 0 -1.113993 7.942160 3.832622 3 9 0 3.890613 9.618375 3.870333 4 8 0 3.106209 5.627727 4.901537 5 1 0 3.255419 5.388008 3.965256 6 7 0 5.272917 7.439826 0.955624 7 7 0 4.363228 6.039335 2.465091 8 7 0 4.956400 7.080635 3.087589 9 7 0 2.048749 7.544104 8.478211 10 7 0 -0.372943 9.400897 15.457656 11 6 0 4.576191 6.301038 1.187995 12 6 0 5.490170 7.904693 2.173837 13 6 0 4.935428 7.172722 4.539298 14 6 0 3.532495 6.929894 5.061229 15 6 0 2.417089 8.010128 4.922026 16 6 0 1.059374 7.519481 4.584768 17 6 0 0.115841 8.375101 4.148256 18 6 0 0.349422 9.806008 4.257565 19 6 0 1.638430 10.186040 4.202724 20 6 0 2.662363 9.349267 4.360362 21 6 0 3.065470 7.581999 6.293760 22 6 0 2.282563 6.923117 7.359867 23 6 0 0.985101 5.532056 8.862337 24 6 0 1.313414 6.768397 9.347571 25 6 0 0.950693 7.317982 10.667572 26 6 0 0.329426 6.523573 11.640446 27 6 0 -0.014600 7.054588 12.873242 28 6 0 0.265961 8.398116 13.149935 29 6 0 0.891126 9.200928 12.189836 30 6 0 1.229442 8.659381 10.958722 31 6 0 -0.087946 8.953643 14.428294 32 1 0 4.216039 5.648231 0.406186 33 1 0 6.011168 8.812932 2.439988 34 1 0 0.827459 6.468527 4.705277 35 1 0 -0.477362 10.443528 4.565418 36 1 0 3.693276 8.374080 6.689696 37 1 0 0.411207 4.748246 9.334506 38 1 0 0.117486 5.478722 11.441372 39 1 0 -0.494620 6.436522 13.623432 40 1 0 1.106626 10.240178 12.411361 41 1 0 1.713306 9.271445 10.207011 42 1 0 5.320197 8.149240 4.822496 43 1 0 5.578057 6.392538 4.956268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127766 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826996 4.930445 4.195706 0.000000 5 H 3.701804 5.062909 4.278842 0.977932 0.000000 6 N 7.611601 7.022968 3.892604 4.852685 4.163909 7 N 5.593730 5.957418 3.873964 2.772325 1.975338 8 N 5.646556 6.176323 2.861593 2.970616 2.555117 9 N 2.567143 5.634082 5.378439 4.193247 5.145052 10 N 9.353087 11.739611 12.348735 11.737673 12.702108 11 C 6.847900 6.485794 4.320842 4.050258 3.207996 12 C 6.915921 6.809401 2.893681 4.278808 3.812741 13 C 4.690459 6.138967 2.742329 2.421625 2.517371 14 C 3.350096 4.911620 2.962164 1.379442 1.911894 15 C 3.673692 3.695939 2.421526 2.480150 2.914399 16 C 3.531389 2.338355 3.596066 2.805104 3.122433 17 C 4.633719 1.341475 3.983952 4.130109 4.337414 18 C 5.564375 2.407507 3.567238 5.047039 5.296129 19 C 5.766092 3.570406 2.346286 4.839518 5.068743 20 C 5.092678 4.064397 1.349499 3.786784 4.024847 21 C 2.868184 4.863622 3.271191 2.399817 3.204935 22 C 1.743842 5.001649 4.693303 2.898243 3.850505 23 C 1.714256 5.959264 7.075317 4.494018 5.399676 24 C 2.543381 6.138785 6.690626 4.927724 5.886101 25 C 3.989076 7.167222 7.754831 6.383602 7.345585 26 C 4.701287 8.065851 9.090353 7.343430 8.292134 27 C 6.077431 9.150369 10.142784 8.678909 9.634456 28 C 6.764095 9.429978 10.036840 9.153040 10.117111 29 C 6.301644 8.686081 8.853548 8.413897 9.368669 30 C 4.985231 7.535741 7.631957 7.028704 7.982170 31 C 8.197728 10.693181 11.302272 10.584113 11.548464 32 H 7.360167 6.738829 5.279040 4.630369 3.695603 33 H 7.417541 7.312017 2.681674 4.964226 4.653031 34 H 2.934848 2.588891 4.472314 2.436835 2.758648 35 H 6.173374 2.683119 4.499247 6.012229 6.312854 36 H 3.746029 5.608855 3.088045 3.329357 4.065823 37 H 2.444981 6.542021 8.104420 5.261914 6.109639 38 H 4.422632 8.091856 9.417741 7.191948 8.108463 39 H 6.775681 9.925247 11.156944 9.470564 10.413575 40 H 7.129390 9.154605 9.004798 9.037173 9.974846 41 H 4.921697 7.098834 6.709286 6.585205 7.511239 42 H 5.273814 6.513181 2.260240 3.356489 3.552826 43 H 4.718874 6.960420 3.799046 2.588043 2.717689 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185075 6.616551 6.142316 0.000000 10 N 15.685358 14.231590 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815396 15.418374 12 C 1.321871 2.198724 1.341240 7.191560 14.597074 13 C 3.609427 2.431936 1.454778 4.897537 12.343180 14 C 4.488328 2.867602 2.438336 3.775516 11.377346 15 C 4.920705 3.702433 3.267601 3.605455 10.987175 16 C 5.561562 4.195153 4.197730 4.017258 11.127037 17 C 6.137024 5.131193 5.121686 4.814062 11.366340 18 C 6.382979 5.788905 5.479119 5.081120 11.230671 19 C 5.594179 5.257285 4.679315 5.042616 11.460173 20 C 4.696083 4.176199 3.468320 4.537821 11.505029 21 C 5.778298 4.326973 3.755864 2.409768 9.955303 22 C 7.086856 5.391573 5.042477 1.300380 8.874982 23 C 9.194622 7.252161 7.177537 2.308080 7.765980 24 C 9.303401 7.563163 7.249567 1.377761 6.863453 25 C 10.631012 8.975580 8.576606 2.459708 5.388455 26 C 11.808600 10.034599 9.740153 3.741295 4.831501 27 C 13.043614 11.336918 10.975907 4.879891 3.508956 28 C 13.217002 11.684063 11.179749 5.072738 2.596025 29 C 12.186430 10.799158 10.191810 4.226265 3.509488 30 C 10.858129 9.424809 8.850841 2.840430 4.833000 31 C 14.578866 13.092913 12.552497 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570243 16.176773 33 H 2.152619 3.226325 2.129031 7.332859 14.510763 34 H 5.896220 4.207647 4.476577 4.108946 11.209523 35 H 7.424186 6.873106 6.558871 5.486151 10.942524 36 H 6.020604 4.873105 4.030342 2.567512 9.719342 37 H 10.054178 8.029585 8.069869 3.351359 7.730137 38 H 11.848009 9.945563 9.786057 4.095840 5.635114 39 H 13.955087 12.176412 11.879920 5.845405 3.488080 40 H 12.507352 11.277447 10.570534 4.860667 3.489044 41 H 10.080368 8.798065 8.124253 2.466776 5.651412 42 H 3.931692 3.305276 2.069823 4.942956 12.127865 43 H 4.146695 2.794016 2.086120 5.117245 12.439605 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060382 3.622121 1.516442 0.000000 15 C 4.639579 4.124013 2.681372 1.558979 0.000000 16 C 5.038916 5.058946 3.891799 2.586688 1.482521 17 C 5.741045 5.744826 4.982674 3.820428 2.455131 18 C 6.290679 5.863805 5.295754 4.364615 2.818145 19 C 5.728199 4.914960 4.479236 3.863548 2.420392 20 C 4.797744 3.855409 3.152172 2.664904 1.472724 21 C 5.476493 4.791354 2.596611 1.470540 1.576498 22 C 6.613600 6.176337 3.880154 2.616507 2.672594 23 C 8.507808 8.406015 6.081573 4.784516 4.870060 24 C 8.800161 8.378480 6.033403 4.829403 4.727097 25 C 10.200039 9.648556 7.311290 6.184449 5.969983 26 C 11.284426 10.870026 8.488990 7.328768 7.190644 27 C 12.577289 12.062439 9.693882 8.580500 8.369469 28 C 12.886575 12.165959 9.871604 8.846078 8.513306 29 C 11.959497 11.097372 8.888235 7.934196 7.521145 30 C 10.593848 9.792731 7.559993 6.563201 6.186577 31 C 14.286217 13.505088 11.233797 10.244270 9.875959 32 H 1.080321 3.136817 4.463654 4.876404 5.404404 33 H 3.152182 1.080358 2.873083 4.069466 4.440991 34 H 5.143182 5.496511 4.171192 2.767089 2.224958 35 H 7.355651 6.912075 6.324329 5.354475 3.798217 36 H 5.945230 4.882841 2.758698 2.182529 2.210378 37 H 9.280296 9.329212 7.024292 5.723891 5.842382 38 H 11.211066 10.983546 8.586083 7.380678 7.361934 39 H 13.430248 13.002556 10.608906 9.474830 9.309606 40 H 12.390264 11.378790 9.275688 8.418270 7.923420 41 H 9.917766 8.981348 6.849064 5.938972 5.478805 42 H 4.144755 2.665350 1.087123 2.177080 2.908142 43 H 3.900255 3.168006 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090795 4.137316 4.655360 4.585752 3.876530 23 C 4.717306 5.573247 6.314640 6.618036 6.136130 24 C 4.828350 5.572123 6.005375 6.185093 5.775189 25 C 6.087111 6.657024 6.902174 7.105843 6.843745 26 C 7.162908 7.720536 8.079710 8.393263 8.150262 27 C 8.370684 8.825313 9.051669 9.365702 9.214164 28 C 8.646594 9.002960 9.003520 9.226750 9.159914 29 C 7.790547 8.120964 7.973737 8.082256 8.028695 30 C 6.477313 6.906763 6.855268 6.938405 6.787309 31 C 10.013399 10.298321 10.215750 10.443249 10.444328 32 H 5.561174 6.184701 6.860827 6.453641 5.634455 33 H 5.549176 6.153434 6.028694 4.910550 3.897433 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375732 3.700083 2.727557 37 H 5.537136 6.335496 7.166596 7.576995 7.139972 38 H 7.215599 7.847200 8.389654 8.767561 8.461573 39 H 9.234996 9.690702 9.989260 10.361396 10.210539 40 H 8.286132 8.528720 8.200382 8.226024 8.248190 41 H 5.925084 6.329600 6.127140 6.074006 5.923688 42 H 4.313667 5.252707 5.269974 4.253008 2.952577 43 H 4.671885 5.866791 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098627 4.722048 3.021738 2.507079 1.401264 27 C 7.283857 5.974241 4.405095 3.778343 2.422013 28 C 7.450532 6.306124 5.207202 4.267447 2.792431 29 C 6.489407 5.518435 4.953957 3.764837 2.422048 30 C 5.127731 4.132244 3.772889 2.485694 1.400650 31 C 8.831539 7.726902 6.621069 5.705510 4.230506 32 H 6.302920 7.329211 9.053118 9.467226 10.897091 33 H 5.004387 6.455935 8.790453 8.600216 9.774274 34 H 2.961720 3.061180 4.264150 4.677282 6.023763 35 H 4.871055 5.274413 6.687665 6.291459 7.003190 36 H 1.085495 2.131791 4.486834 3.912322 4.945767 37 H 4.931673 3.482993 1.080118 2.212501 2.944768 38 H 6.293829 4.840715 2.721584 2.734503 2.162377 39 H 8.228636 6.868899 5.067115 4.654257 3.406319 40 H 6.951836 6.156567 5.897181 4.634957 3.406515 41 H 4.471701 3.734292 4.039983 2.676527 2.147024 42 H 2.751395 4.143530 6.477887 6.199785 7.344962 43 H 3.084930 4.113280 6.090407 6.132862 7.408640 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919756 13.240228 13.622339 12.748768 11.372898 33 H 11.053134 12.175978 12.160692 11.019296 9.770225 34 H 6.953246 8.232143 8.680486 7.967978 6.638298 35 H 8.128529 8.984376 8.856081 7.845289 6.853517 36 H 6.264965 7.329778 7.313122 6.227942 4.937252 37 H 2.911329 4.245372 5.282059 5.311272 4.313301 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147683 1.083428 42 H 8.604361 9.719713 9.744407 8.660277 7.392414 43 H 8.499619 9.715688 9.968795 9.065256 7.751031 31 32 33 34 35 31 C 0.000000 32 H 15.035609 0.000000 33 H 13.451337 4.168234 0.000000 34 H 10.077243 5.535119 6.123610 0.000000 35 H 9.982371 7.894434 7.019780 4.186018 0.000000 36 H 8.632464 6.869209 4.860579 3.972651 5.117557 37 H 6.624288 9.746877 9.768091 4.956046 7.481310 38 H 4.586827 11.772943 11.263985 6.845345 8.501876 39 H 2.673777 14.053729 13.154543 9.015675 9.904747 40 H 2.673985 13.224169 11.203564 8.584114 8.006822 41 H 4.600514 10.744651 8.888673 6.237800 6.164445 42 H 11.052892 5.194036 2.567931 4.798253 6.240315 43 H 11.330583 4.807529 3.518175 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614212 2.249167 0.000000 39 H 8.328824 4.697413 2.460374 0.000000 40 H 6.550613 6.333401 4.958905 4.301268 0.000000 41 H 4.134858 4.787072 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832292 10.686532 8.928441 43 H 3.237851 6.969146 8.526985 10.582961 9.506652 41 42 43 41 H 0.000000 42 H 6.577386 0.000000 43 H 7.127041 1.780559 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): 0.3272170 0.0637437 0.0618389 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 2865.8975471145 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000023 -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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2005 1922. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1794 1302. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 -0.000000049 -0.000000190 -0.000001023 2 9 -0.000000214 0.000001490 0.000000309 3 9 -0.000000094 0.000001394 0.000000854 4 8 -0.000000173 0.000000999 -0.000000957 5 1 -0.000000171 0.000001318 -0.000001112 6 7 -0.000000344 0.000002662 -0.000000277 7 7 -0.000000224 0.000002011 -0.000000929 8 7 -0.000000197 0.000001712 -0.000000250 9 7 0.000000095 -0.000000779 -0.000000012 10 7 0.000000507 -0.000003930 0.000000975 11 6 -0.000000340 0.000002544 -0.000000685 12 6 -0.000000249 0.000002176 -0.000000048 13 6 -0.000000183 0.000001049 -0.000000323 14 6 -0.000000063 0.000000864 -0.000000377 15 6 -0.000000161 0.000000794 0.000000172 16 6 -0.000000119 0.000001126 0.000000045 17 6 -0.000000012 0.000001287 0.000000510 18 6 -0.000000133 0.000001233 0.000001133 19 6 -0.000000139 0.000001436 0.000001189 20 6 -0.000000015 0.000001066 0.000000837 21 6 -0.000000037 0.000000266 -0.000000094 22 6 0.000000009 -0.000000152 -0.000000287 23 6 0.000000040 -0.000000876 -0.000000917 24 6 0.000000119 -0.000001060 -0.000000323 25 6 0.000000163 -0.000001745 -0.000000042 26 6 0.000000233 -0.000002139 -0.000000452 27 6 0.000000297 -0.000002755 -0.000000159 28 6 0.000000359 -0.000002845 0.000000477 29 6 0.000000324 -0.000002412 0.000000797 30 6 0.000000228 -0.000001889 0.000000540 31 6 0.000000373 -0.000003417 0.000000784 32 1 -0.000000356 0.000002985 -0.000001006 33 1 -0.000000197 0.000002032 0.000000384 34 1 -0.000000127 0.000001098 -0.000000458 35 1 -0.000000059 0.000001152 0.000001451 36 1 0.000000001 0.000000061 0.000000289 37 1 0.000000067 -0.000001099 -0.000001218 38 1 0.000000184 -0.000002051 -0.000000867 39 1 0.000000313 -0.000003072 -0.000000386 40 1 0.000000351 -0.000002536 0.000001293 41 1 0.000000211 -0.000001523 0.000000809 42 1 -0.000000104 0.000000886 0.000000101 43 1 -0.000000118 0.000000829 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003930 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000029 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 29 110 DE= 3.64D-12 DEPred=-7.26D-12 R=-5.01D-01 Trust test=-5.01D-01 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00041 0.00209 0.00297 0.00596 0.00897 Eigenvalues --- 0.01112 0.01459 0.01573 0.01686 0.01790 Eigenvalues --- 0.01835 0.01898 0.01954 0.02081 0.02087 Eigenvalues --- 0.02117 0.02146 0.02153 0.02181 0.02185 Eigenvalues --- 0.02201 0.02208 0.02242 0.02268 0.02387 Eigenvalues --- 0.02522 0.02536 0.02569 0.02595 0.02786 Eigenvalues --- 0.03005 0.03679 0.04532 0.05321 0.05708 Eigenvalues --- 0.05902 0.05956 0.06722 0.06847 0.07515 Eigenvalues --- 0.08197 0.08394 0.09162 0.10666 0.12641 Eigenvalues --- 0.12956 0.14512 0.15164 0.15829 0.15926 Eigenvalues --- 0.15987 0.15997 0.16006 0.16017 0.16081 Eigenvalues --- 0.16482 0.17048 0.19245 0.20144 0.20988 Eigenvalues --- 0.22008 0.22216 0.22773 0.22901 0.23892 Eigenvalues --- 0.24060 0.24334 0.24544 0.24843 0.24979 Eigenvalues --- 0.25252 0.25952 0.26367 0.27727 0.28882 Eigenvalues --- 0.29846 0.30448 0.30771 0.32344 0.32813 Eigenvalues --- 0.33356 0.33807 0.34367 0.34561 0.34969 Eigenvalues --- 0.35064 0.35276 0.35308 0.35347 0.35415 Eigenvalues --- 0.35434 0.35487 0.35567 0.35733 0.35965 Eigenvalues --- 0.36168 0.36488 0.39228 0.40501 0.42512 Eigenvalues --- 0.42710 0.44483 0.45804 0.45971 0.46324 Eigenvalues --- 0.46597 0.47927 0.48084 0.48972 0.50435 Eigenvalues --- 0.51028 0.51909 0.52026 0.52656 0.53928 Eigenvalues --- 0.54717 0.56110 0.56847 0.58465 0.61309 Eigenvalues --- 0.64544 0.68475 1.29972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.45255193D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.14776 -0.14776 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 0.00000 0.00000 3.29538 R2 3.23947 0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 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-0.00000 0.01648 D91 0.00695 -0.00000 0.00000 -0.00000 -0.00000 0.00695 D92 -3.12606 0.00000 -0.00000 -0.00000 -0.00000 -3.12606 D93 3.13518 0.00000 -0.00000 0.00000 0.00000 3.13518 D94 -0.00504 0.00000 -0.00000 0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 -0.00000 0.00000 0.00000 -0.00549 D96 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 -0.00000 0.00000 0.00000 -3.14099 D99 3.12955 -0.00000 0.00000 0.00000 0.00000 3.12955 D100 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.14058 0.00000 -0.00000 0.00000 0.00000 -3.14058 D103 3.13611 -0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 -0.00000 0.00000 0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 0.00000 0.00061 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 0.000020 0.000004 NO Predicted change in Energy=-5.720189D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618088 5.312603 7.284418 2 9 0 -1.113994 7.942150 3.832590 3 9 0 3.890607 9.618381 3.870333 4 8 0 3.106206 5.627733 4.901539 5 1 0 3.255430 5.388008 3.965261 6 7 0 5.272925 7.439819 0.955633 7 7 0 4.363255 6.039321 2.465105 8 7 0 4.956405 7.080636 3.087598 9 7 0 2.048739 7.544109 8.478210 10 7 0 -0.372904 9.400880 15.457678 11 6 0 4.576220 6.301019 1.188008 12 6 0 5.490165 7.904698 2.173843 13 6 0 4.935423 7.172732 4.539307 14 6 0 3.532488 6.929901 5.061230 15 6 0 2.417080 8.010133 4.922019 16 6 0 1.059369 7.519481 4.584754 17 6 0 0.115836 8.375096 4.148231 18 6 0 0.349412 9.806004 4.257536 19 6 0 1.638419 10.186040 4.202703 20 6 0 2.662353 9.349270 4.360352 21 6 0 3.065455 7.582008 6.293757 22 6 0 2.282548 6.923126 7.359863 23 6 0 0.985081 5.532066 8.862331 24 6 0 1.313403 6.768403 9.347570 25 6 0 0.950690 7.317984 10.667575 26 6 0 0.329415 6.523576 11.640444 27 6 0 -0.014600 7.054586 12.873245 28 6 0 0.265978 8.398108 13.149947 29 6 0 0.891151 9.200919 12.189852 30 6 0 1.229457 8.659377 10.958734 31 6 0 -0.087917 8.953630 14.428312 32 1 0 4.216084 5.648199 0.406202 33 1 0 6.011144 8.812948 2.439991 34 1 0 0.827456 6.468526 4.705265 35 1 0 -0.477376 10.443523 4.565379 36 1 0 3.693257 8.374092 6.689694 37 1 0 0.411185 4.748256 9.334498 38 1 0 0.117461 5.478729 11.441363 39 1 0 -0.494627 6.436520 13.623432 40 1 0 1.106666 10.240165 12.411385 41 1 0 1.713327 9.271441 10.207026 42 1 0 5.320187 8.149253 4.822503 43 1 0 5.578053 6.392552 4.956285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127759 0.000000 3 F 5.946432 5.277993 0.000000 4 O 2.826998 4.930443 4.195705 0.000000 5 H 3.701807 5.062916 4.278845 0.977932 0.000000 6 N 7.611597 7.022960 3.892610 4.852680 4.163902 7 N 5.593733 5.957436 3.873982 2.772325 1.975336 8 N 5.646557 6.176323 2.861599 2.970614 2.555112 9 N 2.567143 5.634102 5.378440 4.193246 5.145054 10 N 9.353087 11.739667 12.348741 11.737671 12.702110 11 C 6.847900 6.485805 4.320859 4.050255 3.207992 12 C 6.915917 6.809387 2.893678 4.278802 3.812734 13 C 4.690462 6.138966 2.742329 2.421625 2.517368 14 C 3.350097 4.911619 2.962163 1.379442 1.911895 15 C 3.673689 3.695939 2.421526 2.480149 2.914404 16 C 3.531383 2.338355 3.596066 2.805103 3.122440 17 C 4.633712 1.341475 3.983953 4.130107 4.337421 18 C 5.564370 2.407507 3.567238 5.047038 5.296136 19 C 5.766088 3.570407 2.346286 4.839517 5.068749 20 C 5.092675 4.064397 1.349499 3.786783 4.024852 21 C 2.868184 4.863624 3.271189 2.399817 3.204936 22 C 1.743842 5.001656 4.693301 2.898243 3.850507 23 C 1.714255 5.959272 7.075316 4.494018 5.399679 24 C 2.543381 6.138806 6.690626 4.927724 5.886103 25 C 3.989076 7.167254 7.754834 6.383602 7.345587 26 C 4.701287 8.065877 9.090354 7.343429 8.292135 27 C 6.077431 9.150403 10.142787 8.678908 9.634457 28 C 6.764095 9.430025 10.036844 9.153038 10.117113 29 C 6.301645 8.686135 8.853554 8.413896 9.368671 30 C 4.985231 7.535788 7.631962 7.028703 7.982173 31 C 8.197728 10.693234 11.302277 10.584112 11.548466 32 H 7.360168 6.738848 5.279061 4.630367 3.695600 33 H 7.417536 7.311991 2.681655 4.964220 4.653023 34 H 2.934841 2.588891 4.472314 2.436833 2.758656 35 H 6.173369 2.683119 4.499247 6.012229 6.312861 36 H 3.746030 5.608857 3.088041 3.329357 4.065824 37 H 2.444980 6.542028 8.104418 5.261915 6.109641 38 H 4.422632 8.091870 9.417741 7.191947 8.108464 39 H 6.775681 9.925277 11.156946 9.470562 10.413576 40 H 7.129391 9.154667 9.004805 9.037172 9.974849 41 H 4.921698 7.098887 6.709292 6.585204 7.511242 42 H 5.273817 6.513180 2.260236 3.356489 3.552823 43 H 4.718879 6.960419 3.799045 2.588045 2.717685 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616556 6.142314 0.000000 10 N 15.685359 14.231594 13.667624 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815400 15.418380 12 C 1.321871 2.198724 1.341240 7.191556 14.597069 13 C 3.609427 2.431936 1.454778 4.897533 12.343169 14 C 4.488326 2.867608 2.438336 3.775516 11.377344 15 C 4.920704 3.702448 3.267604 3.605461 10.987189 16 C 5.561558 4.195170 4.197732 4.017271 11.127064 17 C 6.137019 5.131211 5.121687 4.814080 11.366384 18 C 6.382976 5.788925 5.479121 5.081139 11.230719 19 C 5.594179 5.257305 4.679319 5.042630 11.460208 20 C 4.696084 4.176218 3.468325 4.537828 11.505046 21 C 5.778297 4.326979 3.755865 2.409768 9.955303 22 C 7.086854 5.391578 5.042476 1.300380 8.874982 23 C 9.194619 7.252164 7.177536 2.308080 7.765980 24 C 9.303399 7.563167 7.249565 1.377761 6.863453 25 C 10.631011 8.975583 8.576604 2.459708 5.388455 26 C 11.808598 10.034601 9.740150 3.741295 4.831502 27 C 13.043612 11.336921 10.975903 4.879891 3.508956 28 C 13.217002 11.684067 11.179745 5.072739 2.596025 29 C 12.186431 10.799163 10.191806 4.226265 3.509488 30 C 10.858130 9.424814 8.850838 2.840430 4.833000 31 C 14.578866 13.092916 12.552493 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570250 16.176785 33 H 2.152620 3.226326 2.129031 7.332850 14.510752 34 H 5.896215 4.207661 4.476577 4.108957 11.209548 35 H 7.424182 6.873126 6.558873 5.486174 10.942587 36 H 6.020604 4.873111 4.030343 2.567509 9.719337 37 H 10.054174 8.029587 8.069869 3.351359 7.730138 38 H 11.848005 9.945564 9.786055 4.095840 5.635114 39 H 13.955085 12.176413 11.879916 5.845406 3.488081 40 H 12.507355 11.277453 10.570530 4.860667 3.489044 41 H 10.080370 8.798072 8.124250 2.466775 5.651412 42 H 3.931694 3.305277 2.069824 4.942951 12.127853 43 H 4.146696 2.794009 2.086120 5.117235 12.439581 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060384 3.622116 1.516442 0.000000 15 C 4.639589 4.124007 2.681373 1.558979 0.000000 16 C 5.038926 5.058936 3.891799 2.586688 1.482521 17 C 5.741057 5.744814 4.982674 3.820427 2.455131 18 C 6.290693 5.863793 5.295754 4.364615 2.818145 19 C 5.728215 4.914951 4.479237 3.863548 2.420392 20 C 4.797759 3.855402 3.152172 2.664904 1.472724 21 C 5.476497 4.791350 2.596610 1.470540 1.576498 22 C 6.613603 6.176333 3.880153 2.616507 2.672596 23 C 8.507808 8.406011 6.081573 4.784516 4.870061 24 C 8.800163 8.378476 6.033399 4.829403 4.727102 25 C 10.200043 9.648551 7.311283 6.184448 5.969991 26 C 11.284427 10.870021 8.488985 7.328768 7.190649 27 C 12.577291 12.062435 9.693875 8.580499 8.369477 28 C 12.886580 12.165954 9.871595 8.846076 8.513317 29 C 11.959504 11.097367 8.888224 7.934194 7.521159 30 C 10.593855 9.792725 7.559983 6.563200 6.186590 31 C 14.286223 13.505083 11.233787 10.244268 9.875971 32 H 1.080321 3.136817 4.463654 4.876407 5.404419 33 H 3.152183 1.080358 2.873084 4.069459 4.440976 34 H 5.143188 5.496502 4.171192 2.767088 2.224958 35 H 7.355665 6.912063 6.324330 5.354477 3.798217 36 H 5.945233 4.882839 2.758696 2.182528 2.210378 37 H 9.280296 9.329209 7.024291 5.723891 5.842382 38 H 11.211065 10.983542 8.586081 7.380678 7.361936 39 H 13.430250 13.002552 10.608900 9.474829 9.309612 40 H 12.390273 11.378784 9.275675 8.418268 7.923436 41 H 9.917775 8.981343 6.849053 5.938971 5.478820 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900251 3.168011 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732629 4.058231 3.631793 2.650238 22 C 3.090799 4.137322 4.655366 4.585757 3.876531 23 C 4.717309 5.573252 6.314646 6.618040 6.136131 24 C 4.828361 5.572140 6.005393 6.185105 5.775195 25 C 6.087128 6.657050 6.902201 7.105863 6.843754 26 C 7.162920 7.720557 8.079732 8.393278 8.150269 27 C 8.370700 8.825340 9.051699 9.365723 9.214174 28 C 8.646618 9.002997 9.003561 9.226780 9.159929 29 C 7.790575 8.121008 7.973785 8.082290 8.028713 30 C 6.477339 6.906802 6.855311 6.938436 6.787325 31 C 10.013425 10.298363 10.215796 10.443282 10.444344 32 H 5.561191 6.184722 6.860850 6.453664 5.634475 33 H 5.549157 6.153409 6.028667 4.910525 3.897413 34 H 1.082964 2.109904 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388277 4.375736 3.700086 2.727557 37 H 5.537138 6.335500 7.166601 7.576999 7.139973 38 H 7.215605 7.847211 8.389666 8.767570 8.461577 39 H 9.235010 9.690726 9.989286 10.361414 10.210547 40 H 8.286164 8.528771 8.200438 8.226065 8.248211 41 H 5.925114 6.329645 6.127190 6.074043 5.923707 42 H 4.313666 5.252705 5.269973 4.253007 2.952576 43 H 4.671885 5.866791 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098627 4.722049 3.021738 2.507079 1.401264 27 C 7.283857 5.974241 4.405095 3.778343 2.422012 28 C 7.450532 6.306124 5.207202 4.267448 2.792431 29 C 6.489407 5.518435 4.953958 3.764837 2.422049 30 C 5.127730 4.132244 3.772890 2.485694 1.400650 31 C 8.831539 7.726902 6.621070 5.705511 4.230506 32 H 6.302926 7.329216 9.053121 9.467232 10.897099 33 H 5.004379 6.455927 8.790446 8.600208 9.774265 34 H 2.961720 3.061184 4.264154 4.677293 6.023779 35 H 4.871058 5.274421 6.687674 6.291481 7.003225 36 H 1.085495 2.131790 4.486834 3.912320 4.945764 37 H 4.931673 3.482993 1.080119 2.212501 2.944768 38 H 6.293830 4.840716 2.721583 2.734503 2.162377 39 H 8.228636 6.868899 5.067115 4.654257 3.406319 40 H 6.951836 6.156567 5.897182 4.634957 3.406515 41 H 4.471701 3.734292 4.039983 2.676527 2.147024 42 H 2.751395 4.143530 6.477887 6.199782 7.344956 43 H 3.084929 4.113277 6.090404 6.132853 7.408626 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919760 13.240234 13.622349 12.748781 11.372909 33 H 11.053126 12.175969 12.160682 11.019285 9.770214 34 H 6.953258 8.232158 8.680507 7.968003 6.638321 35 H 8.128557 8.984414 8.856134 7.845350 6.853571 36 H 6.264964 7.329776 7.313118 6.227936 4.937246 37 H 2.911328 4.245372 5.282060 5.311273 4.313302 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604357 9.719707 9.744398 8.660266 7.392404 43 H 8.499609 9.715674 9.968776 9.065234 7.751011 31 32 33 34 35 31 C 0.000000 32 H 15.035620 0.000000 33 H 13.451326 4.168234 0.000000 34 H 10.077266 5.535131 6.123594 0.000000 35 H 9.982429 7.894457 7.019753 4.186019 0.000000 36 H 8.632459 6.869215 4.860573 3.972651 5.117562 37 H 6.624289 9.746878 9.768085 4.956048 7.481317 38 H 4.586827 11.772944 11.263979 6.845350 8.501892 39 H 2.673777 14.053733 13.154535 9.015688 9.904781 40 H 2.673985 13.224184 11.203551 8.584143 8.006894 41 H 4.600515 10.744665 8.888660 6.237826 6.164506 42 H 11.052881 5.194037 2.567932 4.798252 6.240315 43 H 11.330562 4.807523 3.518185 4.757831 7.295985 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614213 2.249165 0.000000 39 H 8.328822 4.697412 2.460374 0.000000 40 H 6.550605 6.333402 4.958905 4.301268 0.000000 41 H 4.134850 4.787073 4.295933 4.958191 2.483075 42 H 2.486736 7.484863 8.832291 10.686527 8.928427 43 H 3.237848 6.969145 8.526979 10.582948 9.506626 41 42 43 41 H 0.000000 42 H 6.577374 0.000000 43 H 7.127018 1.780559 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): 0.3272159 0.0637436 0.0618388 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 2865.8967066910 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000017 0.000008 -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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1324 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1177 219. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000030 -0.000000171 -0.000001016 2 9 -0.000000003 0.000001543 0.000000404 3 9 -0.000000069 0.000001359 0.000000810 4 8 -0.000000129 0.000000761 -0.000000970 5 1 -0.000000245 0.000001391 -0.000001023 6 7 -0.000000239 0.000002761 -0.000000176 7 7 -0.000000387 0.000002028 -0.000000703 8 7 -0.000000162 0.000001746 -0.000000493 9 7 0.000000038 -0.000000629 0.000000021 10 7 0.000000431 -0.000003895 0.000000936 11 6 -0.000000312 0.000002736 -0.000000771 12 6 -0.000000220 0.000002013 -0.000000060 13 6 -0.000000038 0.000001022 -0.000000384 14 6 -0.000000154 0.000000797 -0.000000375 15 6 0.000000059 0.000001046 0.000000133 16 6 -0.000000135 0.000001070 -0.000000022 17 6 -0.000000401 0.000001398 0.000000374 18 6 0.000000056 0.000001324 0.000001133 19 6 0.000000006 0.000001057 0.000001314 20 6 -0.000000373 0.000001338 0.000000749 21 6 -0.000000004 0.000000276 0.000000040 22 6 0.000000026 -0.000000299 -0.000000346 23 6 0.000000105 -0.000000896 -0.000000883 24 6 0.000000084 -0.000001189 -0.000000372 25 6 0.000000220 -0.000001705 -0.000000077 26 6 0.000000223 -0.000002183 -0.000000371 27 6 0.000000283 -0.000002803 -0.000000133 28 6 0.000000328 -0.000002894 0.000000408 29 6 0.000000323 -0.000002373 0.000000740 30 6 0.000000246 -0.000001842 0.000000544 31 6 0.000000426 -0.000003421 0.000000898 32 1 -0.000000426 0.000002982 -0.000000999 33 1 -0.000000194 0.000001925 0.000000363 34 1 -0.000000150 0.000000961 -0.000000447 35 1 -0.000000070 0.000001117 0.000001491 36 1 0.000000005 0.000000100 0.000000292 37 1 0.000000083 -0.000001061 -0.000001248 38 1 0.000000206 -0.000002059 -0.000000867 39 1 0.000000331 -0.000003049 -0.000000391 40 1 0.000000310 -0.000002515 0.000001289 41 1 0.000000187 -0.000001522 0.000000805 42 1 -0.000000087 0.000000915 0.000000101 43 1 -0.000000147 0.000000838 -0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003895 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 0.000000239 RMS 0.000000071 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 29 111 DE= 3.82D-11 DEPred=-5.72D-12 R=-6.68D+00 Trust test=-6.68D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00037 0.00210 0.00273 0.00619 0.00895 Eigenvalues --- 0.01161 0.01451 0.01571 0.01676 0.01791 Eigenvalues --- 0.01836 0.01896 0.01957 0.02082 0.02084 Eigenvalues --- 0.02116 0.02146 0.02153 0.02180 0.02183 Eigenvalues --- 0.02201 0.02208 0.02243 0.02266 0.02402 Eigenvalues --- 0.02522 0.02534 0.02566 0.02598 0.02817 Eigenvalues --- 0.03009 0.03663 0.04565 0.05287 0.05692 Eigenvalues --- 0.05904 0.05949 0.06703 0.06849 0.07522 Eigenvalues --- 0.08176 0.08407 0.09151 0.10491 0.12570 Eigenvalues --- 0.13038 0.14283 0.15294 0.15827 0.15924 Eigenvalues --- 0.15985 0.15997 0.16005 0.16016 0.16079 Eigenvalues --- 0.16443 0.17041 0.19230 0.20006 0.21042 Eigenvalues --- 0.22009 0.22252 0.22702 0.22894 0.23897 Eigenvalues --- 0.24056 0.24338 0.24548 0.24825 0.24980 Eigenvalues --- 0.25254 0.25952 0.26354 0.27820 0.28918 Eigenvalues --- 0.29831 0.30448 0.30815 0.32472 0.32803 Eigenvalues --- 0.33341 0.33774 0.34363 0.34575 0.34969 Eigenvalues --- 0.35062 0.35274 0.35309 0.35345 0.35414 Eigenvalues --- 0.35435 0.35488 0.35569 0.35732 0.35964 Eigenvalues --- 0.36168 0.36469 0.39333 0.40518 0.42512 Eigenvalues --- 0.42729 0.44670 0.45746 0.45890 0.46308 Eigenvalues --- 0.46578 0.47923 0.48117 0.49035 0.50439 Eigenvalues --- 0.50968 0.51907 0.52016 0.52613 0.53837 Eigenvalues --- 0.54648 0.56077 0.56871 0.58450 0.61315 Eigenvalues --- 0.64537 0.68263 1.29953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.18171122D-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: 0.24622 0.75378 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 0.00000 -0.00000 0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 0.00000 2.18821 R16 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 -0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 0.00000 0.00000 -0.00000 0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 -0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 0.00000 2.54439 R27 2.04651 0.00000 0.00000 -0.00000 0.00000 2.04651 R28 2.74759 -0.00000 0.00000 -0.00000 0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.279659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618105 5.312593 7.284424 2 9 0 -1.113993 7.942159 3.832615 3 9 0 3.890612 9.618377 3.870333 4 8 0 3.106208 5.627728 4.901537 5 1 0 3.255422 5.388008 3.965257 6 7 0 5.272918 7.439824 0.955626 7 7 0 4.363235 6.039331 2.465095 8 7 0 4.956401 7.080635 3.087591 9 7 0 2.048747 7.544105 8.478211 10 7 0 -0.372934 9.400893 15.457661 11 6 0 4.576198 6.301033 1.187998 12 6 0 5.490168 7.904694 2.173838 13 6 0 4.935427 7.172725 4.539300 14 6 0 3.532494 6.929895 5.061229 15 6 0 2.417087 8.010129 4.922024 16 6 0 1.059373 7.519481 4.584764 17 6 0 0.115840 8.375100 4.148250 18 6 0 0.349420 9.806008 4.257558 19 6 0 1.638428 10.186040 4.202720 20 6 0 2.662361 9.349268 4.360360 21 6 0 3.065466 7.582001 6.293759 22 6 0 2.282560 6.923119 7.359866 23 6 0 0.985096 5.532059 8.862336 24 6 0 1.313411 6.768399 9.347571 25 6 0 0.950692 7.317982 10.667573 26 6 0 0.329423 6.523574 11.640445 27 6 0 -0.014600 7.054588 12.873243 28 6 0 0.265965 8.398114 13.149938 29 6 0 0.891132 9.200926 12.189840 30 6 0 1.229445 8.659380 10.958725 31 6 0 -0.087940 8.953639 14.428298 32 1 0 4.216050 5.648222 0.406190 33 1 0 6.011160 8.812937 2.439988 34 1 0 0.827459 6.468527 4.705273 35 1 0 -0.477365 10.443527 4.565409 36 1 0 3.693271 8.374083 6.689695 37 1 0 0.411201 4.748249 9.334504 38 1 0 0.117481 5.478723 11.441370 39 1 0 -0.494621 6.436521 13.623432 40 1 0 1.106635 10.240175 12.411367 41 1 0 1.713310 9.271444 10.207015 42 1 0 5.320195 8.149243 4.822498 43 1 0 5.578056 6.392541 4.956273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127764 0.000000 3 F 5.946434 5.277992 0.000000 4 O 2.826996 4.930444 4.195706 0.000000 5 H 3.701805 5.062911 4.278843 0.977932 0.000000 6 N 7.611600 7.022965 3.892606 4.852684 4.163907 7 N 5.593730 5.957424 3.873970 2.772325 1.975337 8 N 5.646556 6.176323 2.861595 2.970615 2.555115 9 N 2.567143 5.634087 5.378439 4.193247 5.145053 10 N 9.353087 11.739625 12.348737 11.737672 12.702109 11 C 6.847900 6.485797 4.320847 4.050257 3.207995 12 C 6.915919 6.809397 2.893680 4.278806 3.812739 13 C 4.690460 6.138967 2.742330 2.421625 2.517370 14 C 3.350096 4.911620 2.962164 1.379442 1.911894 15 C 3.673691 3.695938 2.421526 2.480150 2.914400 16 C 3.531388 2.338355 3.596066 2.805104 3.122435 17 C 4.633717 1.341475 3.983952 4.130108 4.337417 18 C 5.564373 2.407507 3.567238 5.047039 5.296131 19 C 5.766091 3.570406 2.346286 4.839518 5.068745 20 C 5.092677 4.064397 1.349499 3.786783 4.024849 21 C 2.868184 4.863623 3.271191 2.399817 3.204935 22 C 1.743842 5.001651 4.693302 2.898243 3.850506 23 C 1.714256 5.959266 7.075317 4.494018 5.399677 24 C 2.543381 6.138790 6.690626 4.927724 5.886101 25 C 3.989076 7.167230 7.754832 6.383602 7.345585 26 C 4.701287 8.065858 9.090353 7.343429 8.292135 27 C 6.077431 9.150377 10.142784 8.678909 9.634456 28 C 6.764095 9.429989 10.036841 9.153039 10.117112 29 C 6.301644 8.686094 8.853549 8.413896 9.368669 30 C 4.985231 7.535752 7.631958 7.028704 7.982171 31 C 8.197728 10.693194 11.302273 10.584113 11.548464 32 H 7.360167 6.738835 5.279046 4.630368 3.695602 33 H 7.417539 7.312009 2.681668 4.964224 4.653028 34 H 2.934846 2.588891 4.472314 2.436834 2.758651 35 H 6.173372 2.683119 4.499247 6.012229 6.312856 36 H 3.746029 5.608855 3.088043 3.329357 4.065824 37 H 2.444980 6.542023 8.104419 5.261914 6.109639 38 H 4.422632 8.091860 9.417741 7.191947 8.108463 39 H 6.775681 9.925254 11.156945 9.470563 10.413575 40 H 7.129390 9.154619 9.004799 9.037173 9.974847 41 H 4.921697 7.098847 6.709287 6.585205 7.511240 42 H 5.273815 6.513181 2.260239 3.356489 3.552825 43 H 4.718876 6.960420 3.799046 2.588043 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616552 6.142315 0.000000 10 N 15.685358 14.231591 13.667627 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418376 12 C 1.321871 2.198724 1.341240 7.191559 14.597073 13 C 3.609427 2.431936 1.454778 4.897536 12.343178 14 C 4.488327 2.867604 2.438336 3.775516 11.377346 15 C 4.920704 3.702437 3.267601 3.605457 10.987179 16 C 5.561560 4.195158 4.197731 4.017262 11.127044 17 C 6.137022 5.131198 5.121686 4.814067 11.366351 18 C 6.382978 5.788911 5.479119 5.081124 11.230682 19 C 5.594179 5.257292 4.679316 5.042619 11.460181 20 C 4.696083 4.176205 3.468321 4.537822 11.505033 21 C 5.778298 4.326975 3.755864 2.409768 9.955303 22 C 7.086855 5.391574 5.042476 1.300380 8.874982 23 C 9.194620 7.252161 7.177537 2.308080 7.765980 24 C 9.303400 7.563164 7.249566 1.377761 6.863453 25 C 10.631011 8.975581 8.576606 2.459708 5.388455 26 C 11.808599 10.034600 9.740152 3.741295 4.831502 27 C 13.043613 11.336919 10.975906 4.879891 3.508956 28 C 13.217002 11.684064 11.179748 5.072739 2.596025 29 C 12.186430 10.799160 10.191809 4.226265 3.509488 30 C 10.858129 9.424810 8.850841 2.840430 4.833000 31 C 14.578866 13.092914 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176776 33 H 2.152620 3.226325 2.129031 7.332856 14.510760 34 H 5.896218 4.207651 4.476577 4.108950 11.209530 35 H 7.424184 6.873112 6.558872 5.486156 10.942539 36 H 6.020604 4.873107 4.030342 2.567511 9.719341 37 H 10.054176 8.029586 8.069869 3.351359 7.730137 38 H 11.848007 9.945563 9.786056 4.095840 5.635114 39 H 13.955086 12.176412 11.879919 5.845405 3.488080 40 H 12.507353 11.277449 10.570533 4.860667 3.489044 41 H 10.080369 8.798067 8.124252 2.466776 5.651412 42 H 3.931693 3.305276 2.069823 4.942955 12.127862 43 H 4.146696 2.794014 2.086120 5.117243 12.439599 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060382 3.622119 1.516442 0.000000 15 C 4.639581 4.124011 2.681372 1.558979 0.000000 16 C 5.038918 5.058942 3.891799 2.586688 1.482521 17 C 5.741049 5.744822 4.982674 3.820428 2.455131 18 C 6.290683 5.863802 5.295754 4.364615 2.818145 19 C 5.728204 4.914957 4.479237 3.863548 2.420392 20 C 4.797748 3.855407 3.152172 2.664904 1.472724 21 C 5.476494 4.791353 2.596611 1.470540 1.576499 22 C 6.613601 6.176336 3.880154 2.616507 2.672595 23 C 8.507808 8.406014 6.081573 4.784516 4.870061 24 C 8.800161 8.378479 6.033402 4.829403 4.727099 25 C 10.200040 9.648555 7.311288 6.184448 5.969985 26 C 11.284426 10.870024 8.488988 7.328768 7.190645 27 C 12.577289 12.062438 9.693880 8.580500 8.369471 28 C 12.886576 12.165958 9.871602 8.846077 8.513309 29 C 11.959498 11.097371 8.888232 7.934195 7.521149 30 C 10.593850 9.792729 7.559990 6.563201 6.186581 31 C 14.286219 13.505087 11.233795 10.244270 9.875962 32 H 1.080321 3.136817 4.463654 4.876405 5.404408 33 H 3.152182 1.080358 2.873083 4.069464 4.440986 34 H 5.143183 5.496508 4.171192 2.767089 2.224958 35 H 7.355655 6.912071 6.324329 5.354476 3.798217 36 H 5.945231 4.882840 2.758698 2.182528 2.210378 37 H 9.280296 9.329211 7.024292 5.723891 5.842382 38 H 11.211065 10.983544 8.586082 7.380678 7.361935 39 H 13.430249 13.002555 10.608905 9.474829 9.309608 40 H 12.390266 11.378788 9.275685 8.418270 7.923424 41 H 9.917768 8.981347 6.849062 5.938972 5.478809 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900254 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058229 3.631791 2.650238 22 C 3.090796 4.137318 4.655361 4.585753 3.876530 23 C 4.717307 5.573248 6.314641 6.618036 6.136130 24 C 4.828353 5.572127 6.005379 6.185095 5.775191 25 C 6.087116 6.657030 6.902180 7.105847 6.843747 26 C 7.162911 7.720541 8.079715 8.393266 8.150263 27 C 8.370688 8.825320 9.051676 9.365707 9.214166 28 C 8.646600 9.002969 9.003529 9.226757 9.159918 29 C 7.790554 8.120974 7.973748 8.082264 8.028699 30 C 6.477319 6.906772 6.855278 6.938412 6.787313 31 C 10.013406 10.298331 10.215761 10.443257 10.444332 32 H 5.561178 6.184707 6.860834 6.453648 5.634461 33 H 5.549170 6.153426 6.028685 4.910542 3.897426 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375732 3.700083 2.727557 37 H 5.537137 6.335497 7.166597 7.576996 7.139972 38 H 7.215601 7.847203 8.389656 8.767563 8.461574 39 H 9.235000 9.690708 9.989266 10.361400 10.210541 40 H 8.286140 8.528732 8.200394 8.226033 8.248195 41 H 5.925092 6.329611 6.127152 6.074015 5.923692 42 H 4.313667 5.252707 5.269974 4.253008 2.952577 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098627 4.722048 3.021738 2.507079 1.401264 27 C 7.283857 5.974241 4.405095 3.778343 2.422012 28 C 7.450532 6.306124 5.207202 4.267448 2.792431 29 C 6.489407 5.518435 4.953958 3.764837 2.422048 30 C 5.127731 4.132244 3.772889 2.485694 1.400650 31 C 8.831539 7.726902 6.621069 5.705510 4.230506 32 H 6.302921 7.329212 9.053118 9.467227 10.897093 33 H 5.004385 6.455932 8.790451 8.600214 9.774271 34 H 2.961720 3.061181 4.264151 4.677285 6.023768 35 H 4.871055 5.274414 6.687667 6.291464 7.003198 36 H 1.085495 2.131791 4.486834 3.912321 4.945766 37 H 4.931673 3.482993 1.080119 2.212501 2.944767 38 H 6.293829 4.840715 2.721584 2.734503 2.162377 39 H 8.228636 6.868899 5.067115 4.654257 3.406319 40 H 6.951836 6.156567 5.897181 4.634957 3.406515 41 H 4.471701 3.734292 4.039983 2.676527 2.147024 42 H 2.751395 4.143530 6.477887 6.199785 7.344961 43 H 3.084930 4.113280 6.090406 6.132860 7.408636 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919757 13.240229 13.622341 12.748772 11.372901 33 H 11.053132 12.175975 12.160689 11.019293 9.770222 34 H 6.953250 8.232148 8.680492 7.967985 6.638304 35 H 8.128535 8.984385 8.856093 7.845303 6.853530 36 H 6.264965 7.329777 7.313121 6.227940 4.937251 37 H 2.911329 4.245372 5.282059 5.311272 4.313301 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147683 1.083428 42 H 8.604360 9.719712 9.744405 8.660275 7.392412 43 H 8.499617 9.715684 9.968791 9.065251 7.751026 31 32 33 34 35 31 C 0.000000 32 H 15.035612 0.000000 33 H 13.451334 4.168234 0.000000 34 H 10.077249 5.535121 6.123605 0.000000 35 H 9.982385 7.894441 7.019772 4.186019 0.000000 36 H 8.632463 6.869211 4.860577 3.972651 5.117557 37 H 6.624288 9.746877 9.768089 4.956047 7.481311 38 H 4.586827 11.772943 11.263983 6.845347 8.501880 39 H 2.673777 14.053730 13.154541 9.015679 9.904755 40 H 2.673985 13.224173 11.203560 8.584121 8.006839 41 H 4.600515 10.744655 8.888669 6.237807 6.164459 42 H 11.052890 5.194037 2.567932 4.798252 6.240315 43 H 11.330578 4.807527 3.518178 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614212 2.249167 0.000000 39 H 8.328823 4.697413 2.460374 0.000000 40 H 6.550611 6.333401 4.958905 4.301268 0.000000 41 H 4.134856 4.787072 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832292 10.686531 8.928438 43 H 3.237851 6.969146 8.526983 10.582958 9.506646 41 42 43 41 H 0.000000 42 H 6.577383 0.000000 43 H 7.127036 1.780559 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): 0.3272167 0.0637437 0.0618388 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 2865.8973398769 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000012 -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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1354. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 920 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1354. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1794 1302. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000041 -0.000000131 -0.000001034 2 9 -0.000000164 0.000001488 0.000000310 3 9 -0.000000154 0.000001382 0.000000889 4 8 -0.000000143 0.000000937 -0.000000974 5 1 -0.000000182 0.000001332 -0.000001064 6 7 -0.000000304 0.000002736 -0.000000217 7 7 -0.000000172 0.000001978 -0.000000837 8 7 -0.000000228 0.000001761 -0.000000412 9 7 0.000000120 -0.000000752 -0.000000067 10 7 0.000000515 -0.000003931 0.000000997 11 6 -0.000000294 0.000002545 -0.000000695 12 6 -0.000000308 0.000002156 -0.000000019 13 6 -0.000000152 0.000001041 -0.000000345 14 6 -0.000000136 0.000000807 -0.000000352 15 6 -0.000000098 0.000000991 0.000000187 16 6 -0.000000112 0.000001126 0.000000049 17 6 -0.000000099 0.000001301 0.000000483 18 6 -0.000000130 0.000001245 0.000001095 19 6 -0.000000031 0.000001299 0.000001203 20 6 -0.000000069 0.000001099 0.000000824 21 6 -0.000000049 0.000000268 -0.000000051 22 6 0.000000020 -0.000000183 -0.000000317 23 6 0.000000039 -0.000000894 -0.000000914 24 6 0.000000104 -0.000001118 -0.000000311 25 6 0.000000184 -0.000001706 -0.000000078 26 6 0.000000179 -0.000002154 -0.000000385 27 6 0.000000290 -0.000002649 -0.000000112 28 6 0.000000347 -0.000002862 0.000000504 29 6 0.000000313 -0.000002471 0.000000873 30 6 0.000000243 -0.000001849 0.000000561 31 6 0.000000412 -0.000003471 0.000000650 32 1 -0.000000351 0.000002958 -0.000001018 33 1 -0.000000239 0.000002002 0.000000365 34 1 -0.000000139 0.000001062 -0.000000451 35 1 -0.000000066 0.000001156 0.000001449 36 1 -0.000000006 0.000000056 0.000000283 37 1 0.000000056 -0.000001095 -0.000001221 38 1 0.000000159 -0.000002066 -0.000000891 39 1 0.000000312 -0.000003055 -0.000000419 40 1 0.000000371 -0.000002549 0.000001291 41 1 0.000000225 -0.000001526 0.000000804 42 1 -0.000000097 0.000000903 0.000000099 43 1 -0.000000125 0.000000836 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003931 RMS 0.000001146 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 0.000000061 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 29 112 DE= 5.46D-12 DEPred=-2.28D-11 R=-2.39D-01 Trust test=-2.39D-01 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00051 0.00209 0.00291 0.00561 0.00856 Eigenvalues --- 0.01189 0.01402 0.01573 0.01667 0.01791 Eigenvalues --- 0.01838 0.01903 0.01955 0.02076 0.02085 Eigenvalues --- 0.02117 0.02146 0.02152 0.02183 0.02198 Eigenvalues --- 0.02203 0.02209 0.02242 0.02272 0.02392 Eigenvalues --- 0.02522 0.02531 0.02570 0.02600 0.02751 Eigenvalues --- 0.03035 0.03648 0.04558 0.05344 0.05708 Eigenvalues --- 0.05863 0.05990 0.06731 0.06857 0.07539 Eigenvalues --- 0.08247 0.08472 0.09172 0.10284 0.12520 Eigenvalues --- 0.13056 0.14471 0.15177 0.15825 0.15927 Eigenvalues --- 0.15988 0.15997 0.16006 0.16017 0.16087 Eigenvalues --- 0.16391 0.17054 0.19213 0.20165 0.21001 Eigenvalues --- 0.22005 0.22269 0.22715 0.22889 0.23888 Eigenvalues --- 0.24056 0.24361 0.24581 0.24831 0.24978 Eigenvalues --- 0.25207 0.25967 0.26453 0.27752 0.28951 Eigenvalues --- 0.29891 0.30648 0.31097 0.32419 0.32819 Eigenvalues --- 0.33314 0.33725 0.34378 0.34563 0.34969 Eigenvalues --- 0.35050 0.35283 0.35309 0.35342 0.35415 Eigenvalues --- 0.35436 0.35485 0.35587 0.35733 0.35966 Eigenvalues --- 0.36154 0.36380 0.39452 0.40560 0.42511 Eigenvalues --- 0.42742 0.44798 0.45819 0.46010 0.46528 Eigenvalues --- 0.46644 0.47936 0.48136 0.49245 0.50405 Eigenvalues --- 0.51041 0.51924 0.52176 0.52789 0.53873 Eigenvalues --- 0.54884 0.56098 0.56922 0.58472 0.61289 Eigenvalues --- 0.64554 0.68560 1.29982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.08969874D-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: 0.39690 0.60310 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 -0.00000 0.00000 0.00000 2.60359 R15 2.18821 0.00000 -0.00000 0.00000 0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 -0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 -0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 -0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 0.00000 -0.00000 0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 0.00000 -0.00000 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D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.678755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618123 5.312586 7.284429 2 9 0 -1.113994 7.942156 3.832632 3 9 0 3.890611 9.618375 3.870330 4 8 0 3.106213 5.627726 4.901538 5 1 0 3.255421 5.388008 3.965256 6 7 0 5.272911 7.439829 0.955621 7 7 0 4.363226 6.039337 2.465089 8 7 0 4.956399 7.080637 3.087586 9 7 0 2.048752 7.544103 8.478211 10 7 0 -0.372953 9.400901 15.457651 11 6 0 4.576186 6.301041 1.187993 12 6 0 5.490167 7.904695 2.173833 13 6 0 4.935429 7.172724 4.539295 14 6 0 3.532498 6.929894 5.061229 15 6 0 2.417091 8.010127 4.922027 16 6 0 1.059376 7.519479 4.584772 17 6 0 0.115841 8.375098 4.148263 18 6 0 0.349421 9.806005 4.257573 19 6 0 1.638428 10.186037 4.202729 20 6 0 2.662362 9.349266 4.360363 21 6 0 3.065474 7.581998 6.293761 22 6 0 2.282569 6.923115 7.359868 23 6 0 0.985110 5.532053 8.862340 24 6 0 1.313418 6.768396 9.347572 25 6 0 0.950694 7.317982 10.667572 26 6 0 0.329414 6.523577 11.640440 27 6 0 -0.014614 7.054593 12.873235 28 6 0 0.265956 8.398118 13.149932 29 6 0 0.891134 9.200926 12.189837 30 6 0 1.229452 8.659378 10.958725 31 6 0 -0.087954 8.953646 14.428290 32 1 0 4.216032 5.648233 0.406185 33 1 0 6.011165 8.812934 2.439984 34 1 0 0.827462 6.468524 4.705281 35 1 0 -0.477363 10.443524 4.565429 36 1 0 3.693280 8.374081 6.689695 37 1 0 0.411219 4.748241 9.334509 38 1 0 0.117465 5.478728 11.441363 39 1 0 -0.494644 6.436530 13.623421 40 1 0 1.106641 10.240174 12.411365 41 1 0 1.713325 9.271440 10.207018 42 1 0 5.320198 8.149242 4.822493 43 1 0 5.578060 6.392541 4.956265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127768 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826994 4.930446 4.195706 0.000000 5 H 3.701803 5.062909 4.278841 0.977932 0.000000 6 N 7.611600 7.022968 3.892601 4.852686 4.163910 7 N 5.593728 5.957418 3.873962 2.772325 1.975339 8 N 5.646555 6.176324 2.861592 2.970616 2.555117 9 N 2.567143 5.634076 5.378440 4.193246 5.145052 10 N 9.353087 11.739597 12.348736 11.737673 12.702107 11 C 6.847899 6.485794 4.320839 4.050258 3.207997 12 C 6.915920 6.809402 2.893680 4.278808 3.812742 13 C 4.690458 6.138967 2.742330 2.421625 2.517372 14 C 3.350095 4.911620 2.962164 1.379442 1.911894 15 C 3.673693 3.695939 2.421526 2.480150 2.914398 16 C 3.531391 2.338355 3.596065 2.805105 3.122432 17 C 4.633721 1.341475 3.983952 4.130109 4.337414 18 C 5.564376 2.407507 3.567238 5.047040 5.296129 19 C 5.766092 3.570406 2.346286 4.839518 5.068742 20 C 5.092679 4.064397 1.349499 3.786784 4.024847 21 C 2.868184 4.863622 3.271193 2.399817 3.204935 22 C 1.743842 5.001648 4.693304 2.898242 3.850504 23 C 1.714256 5.959261 7.075318 4.494016 5.399675 24 C 2.543381 6.138779 6.690627 4.927724 5.886099 25 C 3.989076 7.167212 7.754832 6.383602 7.345583 26 C 4.701287 8.065833 9.090353 7.343430 8.292134 27 C 6.077431 9.150350 10.142784 8.678910 9.634455 28 C 6.764095 9.429965 10.036840 9.153039 10.117110 29 C 6.301645 8.686076 8.853549 8.413896 9.368667 30 C 4.985231 7.535738 7.631958 7.028703 7.982169 31 C 8.197728 10.693167 11.302272 10.584113 11.548463 32 H 7.360166 6.738828 5.279037 4.630369 3.695603 33 H 7.417540 7.312019 2.681674 4.964226 4.653031 34 H 2.934850 2.588891 4.472313 2.436835 2.758647 35 H 6.173374 2.683120 4.499247 6.012229 6.312854 36 H 3.746029 5.608854 3.088047 3.329357 4.065823 37 H 2.444980 6.542019 8.104420 5.261912 6.109636 38 H 4.422632 8.091833 9.417741 7.191949 8.108463 39 H 6.775681 9.925223 11.156944 9.470564 10.413575 40 H 7.129390 9.154604 9.004799 9.037172 9.974845 41 H 4.921697 7.098839 6.709288 6.585203 7.511237 42 H 5.273814 6.513182 2.260240 3.356490 3.552827 43 H 4.718872 6.960420 3.799046 2.588043 2.717690 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616551 6.142316 0.000000 10 N 15.685358 14.231590 13.667630 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815396 15.418373 12 C 1.321871 2.198724 1.341240 7.191561 14.597075 13 C 3.609427 2.431936 1.454778 4.897539 12.343183 14 C 4.488328 2.867602 2.438336 3.775516 11.377346 15 C 4.920704 3.702432 3.267601 3.605453 10.987172 16 C 5.561561 4.195152 4.197731 4.017255 11.127030 17 C 6.137024 5.131192 5.121687 4.814057 11.366329 18 C 6.382980 5.788905 5.479120 5.081114 11.230658 19 C 5.594179 5.257285 4.679315 5.042611 11.460164 20 C 4.696081 4.176198 3.468320 4.537819 11.505025 21 C 5.778298 4.326972 3.755864 2.409768 9.955303 22 C 7.086855 5.391572 5.042477 1.300380 8.874982 23 C 9.194621 7.252159 7.177537 2.308080 7.765980 24 C 9.303400 7.563162 7.249567 1.377761 6.863453 25 C 10.631011 8.975579 8.576607 2.459708 5.388455 26 C 11.808601 10.034600 9.740155 3.741295 4.831501 27 C 13.043614 11.336919 10.975909 4.879891 3.508956 28 C 13.217002 11.684063 11.179750 5.072738 2.596025 29 C 12.186429 10.799157 10.191810 4.226264 3.509488 30 C 10.858128 9.424808 8.850841 2.840429 4.833000 31 C 14.578865 13.092912 12.552498 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570241 16.176771 33 H 2.152619 3.226325 2.129031 7.332860 14.510765 34 H 5.896219 4.207646 4.476577 4.108944 11.209517 35 H 7.424187 6.873106 6.558872 5.486143 10.942507 36 H 6.020604 4.873105 4.030343 2.567513 9.719344 37 H 10.054176 8.029583 8.069869 3.351359 7.730138 38 H 11.848009 9.945565 9.786061 4.095841 5.635114 39 H 13.955088 12.176413 11.879923 5.845406 3.488080 40 H 12.507351 11.277446 10.570533 4.860666 3.489044 41 H 10.080367 8.798063 8.124251 2.466774 5.651412 42 H 3.931692 3.305276 2.069823 4.942958 12.127869 43 H 4.146695 2.794017 2.086121 5.117247 12.439610 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060381 3.622120 1.516442 0.000000 15 C 4.639578 4.124013 2.681372 1.558979 0.000000 16 C 5.038914 5.058946 3.891799 2.586688 1.482521 17 C 5.741045 5.744827 4.982675 3.820428 2.455131 18 C 6.290679 5.863806 5.295754 4.364615 2.818145 19 C 5.728198 4.914961 4.479236 3.863547 2.420391 20 C 4.797742 3.855409 3.152171 2.664903 1.472724 21 C 5.476492 4.791354 2.596611 1.470540 1.576498 22 C 6.613599 6.176337 3.880155 2.616507 2.672594 23 C 8.507806 8.406015 6.081574 4.784516 4.870060 24 C 8.800159 8.378480 6.033404 4.829403 4.727096 25 C 10.200038 9.648556 7.311292 6.184449 5.969980 26 C 11.284425 10.870028 8.488995 7.328770 7.190640 27 C 12.577288 12.062441 9.693887 8.580501 8.369465 28 C 12.886574 12.165960 9.871607 8.846078 8.513303 29 C 11.959495 11.097372 8.888235 7.934195 7.521144 30 C 10.593847 9.792730 7.559992 6.563200 6.186576 31 C 14.286216 13.505089 11.233800 10.244270 9.875955 32 H 1.080321 3.136817 4.463654 4.876403 5.404403 33 H 3.152182 1.080358 2.873083 4.069466 4.440992 34 H 5.143180 5.496511 4.171192 2.767089 2.224958 35 H 7.355651 6.912076 6.324329 5.354475 3.798216 36 H 5.945229 4.882841 2.758698 2.182529 2.210378 37 H 9.280294 9.329212 7.024291 5.723890 5.842381 38 H 11.211066 10.983549 8.586090 7.380681 7.361929 39 H 13.430248 13.002559 10.608913 9.474831 9.309601 40 H 12.390262 11.378788 9.275686 8.418269 7.923419 41 H 9.917764 8.981346 6.849061 5.938971 5.478806 42 H 4.144755 2.665350 1.087123 2.177080 2.908142 43 H 3.900256 3.168006 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442959 2.734732 2.359847 1.331720 0.000000 21 C 2.636092 3.732627 4.058228 3.631790 2.650238 22 C 3.090794 4.137315 4.655358 4.585750 3.876529 23 C 4.717304 5.573244 6.314637 6.618033 6.136129 24 C 4.828346 5.572118 6.005369 6.185088 5.775188 25 C 6.087106 6.657016 6.902165 7.105836 6.843742 26 C 7.162899 7.720522 8.079695 8.393252 8.150257 27 C 8.370675 8.825298 9.051653 9.365691 9.214159 28 C 8.646588 9.002949 9.003508 9.226742 9.159911 29 C 7.790545 8.120960 7.973732 8.082252 8.028694 30 C 6.477312 6.906760 6.855264 6.938402 6.787308 31 C 10.013393 10.298310 10.215738 10.443240 10.444324 32 H 5.561172 6.184700 6.860827 6.453639 5.634453 33 H 5.549177 6.153436 6.028696 4.910552 3.897434 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375731 3.700082 2.727557 37 H 5.537135 6.335494 7.166595 7.576994 7.139972 38 H 7.215587 7.847182 8.389635 8.767549 8.461568 39 H 9.234984 9.690684 9.989241 10.361383 10.210532 40 H 8.286132 8.528719 8.200379 8.226022 8.248189 41 H 5.925088 6.329604 6.127144 6.074009 5.923690 42 H 4.313667 5.252707 5.269974 4.253008 2.952577 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098628 4.722049 3.021738 2.507079 1.401264 27 C 7.283858 5.974241 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207202 4.267448 2.792431 29 C 6.489407 5.518434 4.953958 3.764837 2.422049 30 C 5.127730 4.132244 3.772890 2.485695 1.400650 31 C 8.831539 7.726902 6.621069 5.705511 4.230506 32 H 6.302919 7.329210 9.053116 9.467224 10.897089 33 H 5.004388 6.455935 8.790453 8.600217 9.774275 34 H 2.961721 3.061180 4.264149 4.677279 6.023759 35 H 4.871053 5.274409 6.687661 6.291451 7.003178 36 H 1.085495 2.131791 4.486835 3.912323 4.945768 37 H 4.931673 3.482993 1.080118 2.212501 2.944768 38 H 6.293831 4.840716 2.721583 2.734503 2.162378 39 H 8.228637 6.868900 5.067114 4.654258 3.406319 40 H 6.951835 6.156567 5.897182 4.634957 3.406515 41 H 4.471700 3.734291 4.039984 2.676528 2.147024 42 H 2.751396 4.143531 6.477888 6.199787 7.344965 43 H 3.084930 4.113281 6.090407 6.132864 7.408643 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919754 13.240225 13.622337 12.748766 11.372896 33 H 11.053137 12.175981 12.160694 11.019297 9.770225 34 H 6.953238 8.232135 8.680481 7.967977 6.638298 35 H 8.128509 8.984355 8.856065 7.845281 6.853512 36 H 6.264968 7.329781 7.313123 6.227941 4.937251 37 H 2.911328 4.245372 5.282060 5.311273 4.313303 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408436 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147683 1.083428 42 H 8.604367 9.719719 9.744411 8.660278 7.392414 43 H 8.499627 9.715696 9.968800 9.065257 7.751030 31 32 33 34 35 31 C 0.000000 32 H 15.035607 0.000000 33 H 13.451339 4.168234 0.000000 34 H 10.077237 5.535116 6.123611 0.000000 35 H 9.982354 7.894434 7.019782 4.186019 0.000000 36 H 8.632465 6.869208 4.860580 3.972651 5.117554 37 H 6.624289 9.746874 9.768091 4.956045 7.481307 38 H 4.586827 11.772941 11.263989 6.845334 8.501852 39 H 2.673777 14.053726 13.154548 9.015665 9.904723 40 H 2.673985 13.224167 11.203563 8.584114 8.006818 41 H 4.600515 10.744650 8.888671 6.237804 6.164448 42 H 11.052896 5.194036 2.567931 4.798253 6.240314 43 H 11.330588 4.807530 3.518175 4.757831 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614216 2.249164 0.000000 39 H 8.328827 4.697412 2.460374 0.000000 40 H 6.550611 6.333403 4.958905 4.301268 0.000000 41 H 4.134855 4.787074 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832300 10.686539 8.928440 43 H 3.237851 6.969146 8.526995 10.582971 9.506650 41 42 43 41 H 0.000000 42 H 6.577383 0.000000 43 H 7.127036 1.780559 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): 0.3272172 0.0637437 0.0618389 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 2865.8977733549 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000020 -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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1296. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2267 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1296. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3242 239. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000109 -0.000000222 -0.000000999 2 9 -0.000000124 0.000001518 0.000000320 3 9 -0.000000052 0.000001428 0.000000850 4 8 -0.000000130 0.000001065 -0.000001057 5 1 -0.000000160 0.000001316 -0.000001073 6 7 -0.000000309 0.000002731 -0.000000229 7 7 -0.000000194 0.000002029 -0.000000976 8 7 -0.000000207 0.000001834 -0.000000182 9 7 0.000000104 -0.000000822 -0.000000041 10 7 0.000000528 -0.000003928 0.000000970 11 6 -0.000000377 0.000002428 -0.000000671 12 6 -0.000000250 0.000002090 -0.000000099 13 6 -0.000000169 0.000001054 -0.000000370 14 6 -0.000000148 0.000000696 -0.000000350 15 6 0.000000021 0.000000883 0.000000148 16 6 -0.000000172 0.000001151 0.000000060 17 6 -0.000000157 0.000001230 0.000000488 18 6 -0.000000024 0.000001209 0.000001136 19 6 -0.000000098 0.000001466 0.000001158 20 6 -0.000000210 0.000001039 0.000000882 21 6 -0.000000041 0.000000317 -0.000000119 22 6 0.000000021 -0.000000112 -0.000000240 23 6 0.000000073 -0.000000826 -0.000000980 24 6 0.000000096 -0.000001089 -0.000000252 25 6 0.000000176 -0.000001734 -0.000000065 26 6 0.000000274 -0.000002112 -0.000000490 27 6 0.000000317 -0.000002709 -0.000000104 28 6 0.000000368 -0.000002886 0.000000447 29 6 0.000000308 -0.000002411 0.000000785 30 6 0.000000195 -0.000001931 0.000000532 31 6 0.000000337 -0.000003421 0.000000822 32 1 -0.000000347 0.000002976 -0.000001032 33 1 -0.000000227 0.000002038 0.000000399 34 1 -0.000000130 0.000001067 -0.000000456 35 1 -0.000000078 0.000001149 0.000001440 36 1 -0.000000006 0.000000067 0.000000323 37 1 0.000000058 -0.000001091 -0.000001202 38 1 0.000000195 -0.000002069 -0.000000862 39 1 0.000000336 -0.000003069 -0.000000379 40 1 0.000000331 -0.000002531 0.000001298 41 1 0.000000195 -0.000001518 0.000000791 42 1 -0.000000113 0.000000891 0.000000123 43 1 -0.000000103 0.000000810 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003928 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000049 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 29 113 DE= -4.55D-13 DEPred=-6.68D-12 R= 6.81D-02 Trust test= 6.81D-02 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00035 0.00208 0.00272 0.00548 0.00898 Eigenvalues --- 0.01120 0.01450 0.01569 0.01678 0.01791 Eigenvalues --- 0.01838 0.01900 0.01952 0.02079 0.02089 Eigenvalues --- 0.02123 0.02146 0.02152 0.02181 0.02185 Eigenvalues --- 0.02201 0.02209 0.02241 0.02269 0.02386 Eigenvalues --- 0.02522 0.02552 0.02574 0.02607 0.02756 Eigenvalues --- 0.03031 0.03649 0.04533 0.05279 0.05703 Eigenvalues --- 0.05888 0.05956 0.06717 0.06852 0.07523 Eigenvalues --- 0.08180 0.08355 0.09175 0.10616 0.12506 Eigenvalues --- 0.12974 0.14522 0.15130 0.15823 0.15928 Eigenvalues --- 0.15988 0.15998 0.16006 0.16016 0.16086 Eigenvalues --- 0.16522 0.17022 0.19229 0.19999 0.20980 Eigenvalues --- 0.22014 0.22230 0.22762 0.22878 0.23917 Eigenvalues --- 0.24056 0.24340 0.24562 0.24841 0.24979 Eigenvalues --- 0.25226 0.25935 0.26441 0.27687 0.28928 Eigenvalues --- 0.29765 0.30269 0.30825 0.32350 0.32792 Eigenvalues --- 0.33335 0.33661 0.34354 0.34567 0.34967 Eigenvalues --- 0.35060 0.35273 0.35303 0.35344 0.35415 Eigenvalues --- 0.35433 0.35487 0.35571 0.35733 0.35963 Eigenvalues --- 0.36163 0.36454 0.39245 0.40535 0.42512 Eigenvalues --- 0.42695 0.44638 0.45798 0.45963 0.46458 Eigenvalues --- 0.46635 0.47934 0.48084 0.49006 0.50296 Eigenvalues --- 0.51000 0.51906 0.52148 0.52719 0.53811 Eigenvalues --- 0.54666 0.56075 0.56820 0.58487 0.61311 Eigenvalues --- 0.64551 0.68185 1.29996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-5.55629430D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.59545 0.40455 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 0.00000 -0.00000 0.00000 0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 0.00000 -0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 0.00000 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0.01648 D91 0.00695 -0.00000 0.00000 -0.00000 -0.00000 0.00695 D92 -3.12606 0.00000 0.00000 0.00000 0.00000 -3.12606 D93 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D94 -0.00504 0.00000 -0.00000 0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 -0.00000 0.00000 0.00000 -0.00549 D96 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 -0.00000 0.00000 -0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12955 -0.00000 -0.00000 -0.00000 -0.00000 3.12955 D100 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D103 3.13611 -0.00000 -0.00000 0.00000 -0.00000 3.13611 D104 -0.00315 0.00000 -0.00000 0.00000 0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.513960D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618056 5.312617 7.284408 2 9 0 -1.113996 7.942141 3.832552 3 9 0 3.890601 9.618387 3.870334 4 8 0 3.106200 5.627739 4.901540 5 1 0 3.255441 5.388007 3.965267 6 7 0 5.272940 7.439811 0.955644 7 7 0 4.363285 6.039307 2.465119 8 7 0 4.956411 7.080638 3.087610 9 7 0 2.048727 7.544115 8.478209 10 7 0 -0.372857 9.400861 15.457704 11 6 0 4.576254 6.301000 1.188022 12 6 0 5.490162 7.904702 2.173852 13 6 0 4.935417 7.172741 4.539317 14 6 0 3.532479 6.929908 5.061231 15 6 0 2.417069 8.010137 4.922010 16 6 0 1.059362 7.519480 4.584736 17 6 0 0.115831 8.375091 4.148202 18 6 0 0.349402 9.806000 4.257502 19 6 0 1.638408 10.186041 4.202680 20 6 0 2.662343 9.349274 4.360342 21 6 0 3.065436 7.582017 6.293753 22 6 0 2.282527 6.923136 7.359858 23 6 0 0.985056 5.532078 8.862324 24 6 0 1.313388 6.768410 9.347568 25 6 0 0.950687 7.317985 10.667578 26 6 0 0.329409 6.523577 11.640445 27 6 0 -0.014594 7.054582 12.873252 28 6 0 0.266000 8.398099 13.149962 29 6 0 0.891176 9.200911 12.189869 30 6 0 1.229469 8.659374 10.958744 31 6 0 -0.087882 8.953615 14.428332 32 1 0 4.216136 5.648167 0.406218 33 1 0 6.011122 8.812965 2.439998 34 1 0 0.827451 6.468526 4.705248 35 1 0 -0.477391 10.443518 4.565335 36 1 0 3.693235 8.374104 6.689692 37 1 0 0.411157 4.748269 9.334489 38 1 0 0.117443 5.478734 11.441358 39 1 0 -0.494623 6.436516 13.623436 40 1 0 1.106702 10.240152 12.411407 41 1 0 1.713341 9.271437 10.207039 42 1 0 5.320176 8.149264 4.822512 43 1 0 5.578046 6.392565 4.956304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127750 0.000000 3 F 5.946429 5.277993 0.000000 4 O 2.827001 4.930441 4.195705 0.000000 5 H 3.701811 5.062923 4.278849 0.977932 0.000000 6 N 7.611595 7.022954 3.892618 4.852676 4.163896 7 N 5.593738 5.957454 3.874000 2.772327 1.975336 8 N 5.646559 6.176323 2.861604 2.970613 2.555108 9 N 2.567143 5.634126 5.378440 4.193246 5.145056 10 N 9.353088 11.739732 12.348747 11.737670 12.702112 11 C 6.847901 6.485817 4.320877 4.050254 3.207989 12 C 6.915915 6.809375 2.893676 4.278798 3.812728 13 C 4.690465 6.138965 2.742329 2.421626 2.517365 14 C 3.350098 4.911619 2.962163 1.379442 1.911895 15 C 3.673685 3.695939 2.421526 2.480149 2.914410 16 C 3.531375 2.338355 3.596067 2.805102 3.122448 17 C 4.633704 1.341475 3.983953 4.130106 4.337429 18 C 5.564363 2.407507 3.567238 5.047037 5.296143 19 C 5.766083 3.570407 2.346286 4.839518 5.068756 20 C 5.092670 4.064396 1.349499 3.786783 4.024858 21 C 2.868184 4.863625 3.271187 2.399817 3.204938 22 C 1.743842 5.001663 4.693299 2.898244 3.850510 23 C 1.714255 5.959281 7.075315 4.494019 5.399682 24 C 2.543381 6.138831 6.690627 4.927724 5.886106 25 C 3.989076 7.167292 7.754836 6.383601 7.345589 26 C 4.701287 8.065912 9.090356 7.343428 8.292137 27 C 6.077431 9.150448 10.142789 8.678907 9.634459 28 C 6.764095 9.430080 10.036849 9.153037 10.117115 29 C 6.301645 8.686194 8.853559 8.413895 9.368674 30 C 4.985231 7.535839 7.631966 7.028702 7.982176 31 C 8.197729 10.693295 11.302282 10.584110 11.548468 32 H 7.360170 6.738871 5.279083 4.630367 3.695599 33 H 7.417531 7.311966 2.681637 4.964214 4.653016 34 H 2.934833 2.588891 4.472315 2.436832 2.758665 35 H 6.173362 2.683118 4.499247 6.012228 6.312868 36 H 3.746032 5.608860 3.088037 3.329357 4.065824 37 H 2.444980 6.542036 8.104417 5.261916 6.109645 38 H 4.422632 8.091894 9.417742 7.191946 8.108465 39 H 6.775681 9.925319 11.156949 9.470561 10.413577 40 H 7.129391 9.154732 9.004811 9.037171 9.974852 41 H 4.921698 7.098940 6.709297 6.585204 7.511246 42 H 5.273821 6.513178 2.260233 3.356490 3.552821 43 H 4.718885 6.960419 3.799044 2.588046 2.717680 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616561 6.142312 0.000000 10 N 15.685360 14.231597 13.667618 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815405 15.418387 12 C 1.321871 2.198724 1.341240 7.191551 14.597061 13 C 3.609427 2.431935 1.454778 4.897527 12.343155 14 C 4.488324 2.867613 2.438336 3.775515 11.377342 15 C 4.920704 3.702464 3.267606 3.605469 10.987204 16 C 5.561556 4.195188 4.197733 4.017286 11.127097 17 C 6.137015 5.131231 5.121688 4.814101 11.366436 18 C 6.382974 5.788944 5.479122 5.081161 11.230775 19 C 5.594180 5.257326 4.679322 5.042646 11.460247 20 C 4.696087 4.176237 3.468329 4.537836 11.505066 21 C 5.778297 4.326986 3.755865 2.409768 9.955302 22 C 7.086853 5.391584 5.042476 1.300380 8.874982 23 C 9.194617 7.252168 7.177536 2.308080 7.765981 24 C 9.303398 7.563171 7.249564 1.377761 6.863453 25 C 10.631010 8.975588 8.576601 2.459708 5.388455 26 C 11.808597 10.034604 9.740147 3.741295 4.831502 27 C 13.043612 11.336924 10.975899 4.879891 3.508956 28 C 13.217003 11.684071 11.179740 5.072738 2.596025 29 C 12.186433 10.799168 10.191801 4.226265 3.509488 30 C 10.858132 9.424820 8.850834 2.840430 4.833000 31 C 14.578867 13.092920 12.552487 6.477326 1.157949 32 H 2.151439 2.100885 3.128873 8.570258 16.176798 33 H 2.152620 3.226325 2.129031 7.332841 14.510737 34 H 5.896211 4.207676 4.476578 4.108971 11.209578 35 H 7.424179 6.873146 6.558875 5.486200 10.942658 36 H 6.020605 4.873116 4.030343 2.567505 9.719330 37 H 10.054172 8.029592 8.069869 3.351359 7.730139 38 H 11.848003 9.945566 9.786052 4.095841 5.635114 39 H 13.955084 12.176415 11.879912 5.845406 3.488081 40 H 12.507357 11.277459 10.570525 4.860666 3.489044 41 H 10.080373 8.798079 8.124246 2.466775 5.651412 42 H 3.931695 3.305278 2.069824 4.942945 12.127837 43 H 4.146697 2.794000 2.086119 5.117224 12.439554 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537506 0.000000 14 C 4.060387 3.622113 1.516442 0.000000 15 C 4.639600 4.124001 2.681373 1.558980 0.000000 16 C 5.038938 5.058927 3.891799 2.586688 1.482521 17 C 5.741071 5.744802 4.982673 3.820427 2.455131 18 C 6.290709 5.863782 5.295754 4.364615 2.818145 19 C 5.728232 4.914942 4.479237 3.863550 2.420393 20 C 4.797775 3.855396 3.152173 2.664904 1.472724 21 C 5.476501 4.791347 2.596610 1.470540 1.576498 22 C 6.613607 6.176329 3.880152 2.616507 2.672598 23 C 8.507811 8.406008 6.081572 4.784517 4.870063 24 C 8.800168 8.378472 6.033394 4.829402 4.727109 25 C 10.200048 9.648546 7.311276 6.184447 5.970001 26 C 11.284431 10.870016 8.488977 7.328767 7.190658 27 C 12.577296 12.062429 9.693866 8.580498 8.369487 28 C 12.886587 12.165948 9.871583 8.846075 8.513331 29 C 11.959511 11.097361 8.888211 7.934193 7.521175 30 C 10.593862 9.792720 7.559972 6.563198 6.186604 31 C 14.286229 13.505076 11.233774 10.244267 9.875986 32 H 1.080321 3.136817 4.463653 4.876412 5.404435 33 H 3.152183 1.080358 2.873085 4.069452 4.440960 34 H 5.143197 5.496494 4.171192 2.767088 2.224958 35 H 7.355680 6.912052 6.324330 5.354478 3.798218 36 H 5.945238 4.882836 2.758695 2.182528 2.210378 37 H 9.280298 9.329206 7.024291 5.723892 5.842383 38 H 11.211067 10.983537 8.586076 7.380677 7.361942 39 H 13.430253 13.002546 10.608892 9.474827 9.309622 40 H 12.390282 11.378778 9.275660 8.418266 7.923453 41 H 9.917784 8.981338 6.849042 5.938970 5.478836 42 H 4.144758 2.665352 1.087123 2.177080 2.908141 43 H 3.900246 3.168015 1.093400 2.117567 3.550985 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366590 1.344980 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636093 3.732630 4.058233 3.631795 2.650238 22 C 3.090803 4.137328 4.655372 4.585762 3.876532 23 C 4.717314 5.573260 6.314653 6.618045 6.136132 24 C 4.828375 5.572161 6.005413 6.185120 5.775202 25 C 6.087149 6.657081 6.902234 7.105886 6.843766 26 C 7.162938 7.720585 8.079761 8.393299 8.150279 27 C 8.370723 8.825375 9.051736 9.365750 9.214187 28 C 8.646646 9.003042 9.003609 9.226814 9.159946 29 C 7.790606 8.121056 7.973838 8.082328 8.028732 30 C 6.477367 6.906844 6.855357 6.938469 6.787342 31 C 10.013456 10.298411 10.215848 10.443320 10.444363 32 H 5.561209 6.184744 6.860874 6.453689 5.634497 33 H 5.549138 6.153385 6.028641 4.910500 3.897392 34 H 1.082964 2.109904 3.401139 3.837987 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331264 36 H 3.478291 4.388279 4.375739 3.700089 2.727557 37 H 5.537142 6.335506 7.166607 7.577003 7.139974 38 H 7.215617 7.847230 8.389686 8.767584 8.461583 39 H 9.235030 9.690758 9.989320 10.361439 10.210559 40 H 8.286199 8.528824 8.200497 8.226108 8.248233 41 H 5.925144 6.329690 6.127240 6.074080 5.923726 42 H 4.313665 5.252704 5.269972 4.253007 2.952575 43 H 4.671885 5.866791 6.283198 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098627 4.722049 3.021738 2.507079 1.401264 27 C 7.283857 5.974241 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489407 5.518435 4.953958 3.764837 2.422049 30 C 5.127730 4.132244 3.772890 2.485694 1.400650 31 C 8.831539 7.726902 6.621070 5.705511 4.230507 32 H 6.302933 7.329222 9.053126 9.467240 10.897108 33 H 5.004371 6.455919 8.790440 8.600199 9.774254 34 H 2.961721 3.061188 4.264159 4.677306 6.023798 35 H 4.871062 5.274429 6.687683 6.291507 7.003266 36 H 1.085495 2.131790 4.486833 3.912317 4.945759 37 H 4.931673 3.482993 1.080119 2.212501 2.944768 38 H 6.293830 4.840716 2.721583 2.734503 2.162378 39 H 8.228636 6.868899 5.067115 4.654257 3.406319 40 H 6.951835 6.156567 5.897182 4.634957 3.406515 41 H 4.471700 3.734292 4.039984 2.676527 2.147024 42 H 2.751394 4.143528 6.477886 6.199777 7.344948 43 H 3.084928 4.113274 6.090401 6.132843 7.408610 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919767 13.240242 13.622361 12.748795 11.372922 33 H 11.053117 12.175958 12.160669 11.019271 9.770202 34 H 6.953274 8.232179 8.680534 7.968032 6.638347 35 H 8.128594 8.984461 8.856195 7.845417 6.853629 36 H 6.264961 7.329771 7.313112 6.227928 4.937240 37 H 2.911328 4.245372 5.282060 5.311273 4.313302 38 H 1.084557 2.133320 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604349 9.719697 9.744385 8.660251 7.392391 43 H 8.499594 9.715655 9.968753 9.065209 7.750990 31 32 33 34 35 31 C 0.000000 32 H 15.035633 0.000000 33 H 13.451312 4.168234 0.000000 34 H 10.077295 5.535146 6.123577 0.000000 35 H 9.982497 7.894482 7.019727 4.186019 0.000000 36 H 8.632453 6.869221 4.860566 3.972652 5.117566 37 H 6.624290 9.746882 9.768079 4.956052 7.481324 38 H 4.586827 11.772948 11.263971 6.845361 8.501918 39 H 2.673777 14.053740 13.154525 9.015707 9.904825 40 H 2.673985 13.224201 11.203536 8.584174 8.006970 41 H 4.600515 10.744681 8.888647 6.237853 6.164568 42 H 11.052867 5.194039 2.567933 4.798251 6.240315 43 H 11.330536 4.807516 3.518194 4.757831 7.295985 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614211 2.249165 0.000000 39 H 8.328818 4.697412 2.460373 0.000000 40 H 6.550597 6.333403 4.958905 4.301268 0.000000 41 H 4.134842 4.787074 4.295933 4.958191 2.483075 42 H 2.486735 7.484863 8.832287 10.686518 8.928410 43 H 3.237846 6.969143 8.526969 10.582931 9.506599 41 42 43 41 H 0.000000 42 H 6.577360 0.000000 43 H 7.126996 1.780559 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): 0.3272146 0.0637435 0.0618387 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 2865.8956811496 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000056 0.000030 -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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3249. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2340 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1794 1302. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000054 -0.000000087 -0.000001112 2 9 -0.000000214 0.000001460 0.000000343 3 9 -0.000000204 0.000001328 0.000000867 4 8 -0.000000107 0.000000708 -0.000000809 5 1 -0.000000264 0.000001385 -0.000001107 6 7 -0.000000317 0.000002635 -0.000000266 7 7 -0.000000352 0.000001991 -0.000000634 8 7 -0.000000292 0.000001479 -0.000000619 9 7 0.000000055 -0.000000629 0.000000084 10 7 0.000000412 -0.000003903 0.000000963 11 6 -0.000000196 0.000002921 -0.000000752 12 6 -0.000000206 0.000002170 0.000000022 13 6 -0.000000075 0.000001026 -0.000000270 14 6 -0.000000101 0.000001008 -0.000000345 15 6 -0.000000306 0.000000992 0.000000137 16 6 -0.000000028 0.000001018 -0.000000015 17 6 -0.000000020 0.000001470 0.000000456 18 6 -0.000000196 0.000001312 0.000001102 19 6 -0.000000106 0.000001121 0.000001333 20 6 0.000000108 0.000001244 0.000000699 21 6 0.000000013 0.000000187 0.000000048 22 6 0.000000011 -0.000000368 -0.000000419 23 6 0.000000065 -0.000000948 -0.000000749 24 6 0.000000126 -0.000001093 -0.000000482 25 6 0.000000199 -0.000001703 -0.000000039 26 6 0.000000191 -0.000002202 -0.000000329 27 6 0.000000277 -0.000002833 -0.000000202 28 6 0.000000305 -0.000002823 0.000000476 29 6 0.000000324 -0.000002405 0.000000781 30 6 0.000000266 -0.000001815 0.000000536 31 6 0.000000498 -0.000003436 0.000000785 32 1 -0.000000409 0.000002986 -0.000000959 33 1 -0.000000172 0.000001965 0.000000336 34 1 -0.000000150 0.000001072 -0.000000451 35 1 -0.000000037 0.000001136 0.000001481 36 1 -0.000000010 0.000000077 0.000000231 37 1 0.000000068 -0.000001086 -0.000001274 38 1 0.000000195 -0.000002041 -0.000000886 39 1 0.000000313 -0.000003054 -0.000000391 40 1 0.000000325 -0.000002523 0.000001282 41 1 0.000000192 -0.000001529 0.000000820 42 1 -0.000000080 0.000000917 0.000000060 43 1 -0.000000151 0.000000868 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003903 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000058 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 29 114 DE= -1.55D-11 DEPred=-1.51D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00039 0.00208 0.00268 0.00619 0.00874 Eigenvalues --- 0.01128 0.01432 0.01570 0.01679 0.01791 Eigenvalues --- 0.01838 0.01897 0.01952 0.02077 0.02087 Eigenvalues --- 0.02121 0.02146 0.02152 0.02182 0.02190 Eigenvalues --- 0.02202 0.02209 0.02243 0.02271 0.02398 Eigenvalues --- 0.02522 0.02543 0.02575 0.02600 0.02780 Eigenvalues --- 0.03024 0.03645 0.04584 0.05305 0.05715 Eigenvalues --- 0.05902 0.05968 0.06714 0.06845 0.07516 Eigenvalues --- 0.08197 0.08386 0.09159 0.10440 0.12520 Eigenvalues --- 0.13012 0.14338 0.15210 0.15825 0.15929 Eigenvalues --- 0.15987 0.15998 0.16006 0.16017 0.16083 Eigenvalues --- 0.16453 0.17026 0.19210 0.20031 0.20990 Eigenvalues --- 0.22010 0.22248 0.22700 0.22885 0.23900 Eigenvalues --- 0.24054 0.24343 0.24549 0.24829 0.24979 Eigenvalues --- 0.25240 0.25947 0.26422 0.27752 0.28920 Eigenvalues --- 0.29832 0.30327 0.30712 0.32396 0.32851 Eigenvalues --- 0.33333 0.33686 0.34351 0.34579 0.34968 Eigenvalues --- 0.35059 0.35274 0.35304 0.35346 0.35415 Eigenvalues --- 0.35434 0.35488 0.35570 0.35733 0.35964 Eigenvalues --- 0.36160 0.36482 0.39373 0.40499 0.42512 Eigenvalues --- 0.42673 0.44593 0.45801 0.45977 0.46504 Eigenvalues --- 0.46595 0.47924 0.48098 0.48980 0.50344 Eigenvalues --- 0.50996 0.51919 0.51992 0.52709 0.53767 Eigenvalues --- 0.54638 0.56050 0.56847 0.58457 0.61330 Eigenvalues --- 0.64547 0.68287 1.29983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-6.65064731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84253 0.15747 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 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0.00695 0.00000 0.00000 0.00000 0.00000 0.00695 D92 -3.12606 -0.00000 -0.00000 0.00000 0.00000 -3.12606 D93 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D94 -0.00504 -0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D95 -0.00549 -0.00000 -0.00000 -0.00000 -0.00000 -0.00549 D96 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D99 3.12955 0.00000 0.00000 -0.00000 -0.00000 3.12955 D100 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14058 D103 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.206043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618098 5.312596 7.284422 2 9 0 -1.113992 7.942160 3.832605 3 9 0 3.890614 9.618377 3.870334 4 8 0 3.106206 5.627729 4.901538 5 1 0 3.255420 5.388008 3.965258 6 7 0 5.272922 7.439823 0.955629 7 7 0 4.363236 6.039330 2.465096 8 7 0 4.956402 7.080634 3.087594 9 7 0 2.048744 7.544106 8.478211 10 7 0 -0.372925 9.400889 15.457666 11 6 0 4.576201 6.301032 1.188000 12 6 0 5.490170 7.904692 2.173841 13 6 0 4.935425 7.172724 4.539303 14 6 0 3.532492 6.929896 5.061230 15 6 0 2.417086 8.010130 4.922023 16 6 0 1.059372 7.519483 4.584761 17 6 0 0.115841 8.375102 4.148243 18 6 0 0.349421 9.806009 4.257551 19 6 0 1.638429 10.186041 4.202715 20 6 0 2.662362 9.349268 4.360358 21 6 0 3.065463 7.582002 6.293759 22 6 0 2.282555 6.923120 7.359865 23 6 0 0.985089 5.532062 8.862334 24 6 0 1.313408 6.768400 9.347570 25 6 0 0.950691 7.317983 10.667574 26 6 0 0.329431 6.523571 11.640449 27 6 0 -0.014590 7.054584 12.873248 28 6 0 0.265969 8.398112 13.149941 29 6 0 0.891127 9.200927 12.189839 30 6 0 1.229438 8.659382 10.958723 31 6 0 -0.087933 8.953637 14.428302 32 1 0 4.216054 5.648221 0.406192 33 1 0 6.011163 8.812934 2.439992 34 1 0 0.827457 6.468529 4.705270 35 1 0 -0.477364 10.443529 4.565400 36 1 0 3.693268 8.374084 6.689695 37 1 0 0.411192 4.748252 9.334501 38 1 0 0.117493 5.478720 11.441375 39 1 0 -0.494605 6.436515 13.623439 40 1 0 1.106626 10.240177 12.411365 41 1 0 1.713297 9.271448 10.207011 42 1 0 5.320194 8.149242 4.822500 43 1 0 5.578054 6.392540 4.956276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127763 0.000000 3 F 5.946433 5.277992 0.000000 4 O 2.826996 4.930444 4.195706 0.000000 5 H 3.701804 5.062909 4.278844 0.977932 0.000000 6 N 7.611600 7.022962 3.892606 4.852684 4.163908 7 N 5.593731 5.957421 3.873970 2.772326 1.975339 8 N 5.646556 6.176322 2.861595 2.970615 2.555116 9 N 2.567143 5.634093 5.378439 4.193246 5.145052 10 N 9.353087 11.739639 12.348738 11.737672 12.702108 11 C 6.847900 6.485794 4.320847 4.050258 3.207996 12 C 6.915919 6.809395 2.893680 4.278806 3.812740 13 C 4.690460 6.138966 2.742329 2.421625 2.517371 14 C 3.350096 4.911620 2.962164 1.379442 1.911894 15 C 3.673690 3.695939 2.421526 2.480150 2.914400 16 C 3.531386 2.338355 3.596066 2.805104 3.122434 17 C 4.633716 1.341475 3.983952 4.130108 4.337415 18 C 5.564372 2.407507 3.567238 5.047039 5.296130 19 C 5.766089 3.570406 2.346286 4.839518 5.068744 20 C 5.092676 4.064397 1.349499 3.786784 4.024848 21 C 2.868184 4.863624 3.271190 2.399817 3.204935 22 C 1.743842 5.001653 4.693302 2.898243 3.850505 23 C 1.714256 5.959269 7.075317 4.494017 5.399676 24 C 2.543380 6.138796 6.690626 4.927724 5.886100 25 C 3.989076 7.167238 7.754832 6.383601 7.345584 26 C 4.701287 8.065872 9.090354 7.343428 8.292133 27 C 6.077431 9.150393 10.142785 8.678907 9.634455 28 C 6.764094 9.430001 10.036842 9.153038 10.117111 29 C 6.301644 8.686101 8.853550 8.413896 9.368669 30 C 4.985231 7.535757 7.631958 7.028703 7.982170 31 C 8.197728 10.693207 11.302274 10.584112 11.548463 32 H 7.360167 6.738831 5.279046 4.630369 3.695603 33 H 7.417539 7.312007 2.681668 4.964224 4.653029 34 H 2.934845 2.588891 4.472314 2.436834 2.758649 35 H 6.173371 2.683120 4.499247 6.012229 6.312855 36 H 3.746030 5.608857 3.088043 3.329357 4.065823 37 H 2.444981 6.542025 8.104419 5.261913 6.109639 38 H 4.422632 8.091877 9.417742 7.191945 8.108461 39 H 6.775681 9.925273 11.156946 9.470561 10.413574 40 H 7.129390 9.154624 9.004800 9.037173 9.974847 41 H 4.921697 7.098846 6.709287 6.585205 7.511240 42 H 5.273816 6.513180 2.260238 3.356489 3.552826 43 H 4.718877 6.960419 3.799045 2.588043 2.717689 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616552 6.142315 0.000000 10 N 15.685358 14.231591 13.667626 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418376 12 C 1.321871 2.198724 1.341240 7.191558 14.597072 13 C 3.609427 2.431936 1.454778 4.897535 12.343175 14 C 4.488327 2.867604 2.438336 3.775516 11.377345 15 C 4.920704 3.702437 3.267601 3.605458 10.987181 16 C 5.561559 4.195157 4.197730 4.017265 11.127050 17 C 6.137020 5.131196 5.121685 4.814072 11.366362 18 C 6.382976 5.788909 5.479118 5.081129 11.230694 19 C 5.594178 5.257291 4.679315 5.042622 11.460189 20 C 4.696082 4.176204 3.468321 4.537824 11.505037 21 C 5.778298 4.326975 3.755864 2.409768 9.955303 22 C 7.086855 5.391575 5.042476 1.300380 8.874982 23 C 9.194621 7.252161 7.177536 2.308080 7.765980 24 C 9.303400 7.563164 7.249566 1.377761 6.863453 25 C 10.631011 8.975581 8.576605 2.459708 5.388455 26 C 11.808599 10.034599 9.740150 3.741294 4.831502 27 C 13.043613 11.336918 10.975904 4.879890 3.508956 28 C 13.217002 11.684064 11.179747 5.072738 2.596025 29 C 12.186431 10.799160 10.191809 4.226265 3.509488 30 C 10.858130 9.424811 8.850841 2.840431 4.833000 31 C 14.578866 13.092914 12.552495 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570245 16.176777 33 H 2.152619 3.226325 2.129031 7.332855 14.510758 34 H 5.896217 4.207650 4.476576 4.108953 11.209535 35 H 7.424183 6.873111 6.558871 5.486162 10.942553 36 H 6.020604 4.873107 4.030342 2.567510 9.719340 37 H 10.054176 8.029586 8.069869 3.351359 7.730137 38 H 11.848006 9.945562 9.786053 4.095839 5.635115 39 H 13.955086 12.176411 11.879916 5.845405 3.488080 40 H 12.507354 11.277450 10.570534 4.860668 3.489044 41 H 10.080370 8.798068 8.124254 2.466777 5.651412 42 H 3.931692 3.305276 2.069823 4.942954 12.127860 43 H 4.146696 2.794014 2.086120 5.117241 12.439595 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060382 3.622119 1.516442 0.000000 15 C 4.639582 4.124011 2.681372 1.558979 0.000000 16 C 5.038917 5.058942 3.891798 2.586688 1.482521 17 C 5.741046 5.744821 4.982673 3.820428 2.455131 18 C 6.290681 5.863800 5.295754 4.364615 2.818145 19 C 5.728203 4.914956 4.479236 3.863548 2.420392 20 C 4.797747 3.855406 3.152172 2.664904 1.472724 21 C 5.476494 4.791352 2.596611 1.470540 1.576498 22 C 6.613601 6.176335 3.880154 2.616507 2.672595 23 C 8.507808 8.406014 6.081573 4.784516 4.870061 24 C 8.800161 8.378478 6.033401 4.829403 4.727100 25 C 10.200040 9.648554 7.311287 6.184448 5.969986 26 C 11.284426 10.870023 8.488985 7.328767 7.190648 27 C 12.577289 12.062436 9.693877 8.580499 8.369474 28 C 12.886577 12.165957 9.871600 8.846077 8.513311 29 C 11.959499 11.097371 8.888232 7.934196 7.521150 30 C 10.593850 9.792729 7.559991 6.563201 6.186581 31 C 14.286219 13.505086 11.233793 10.244269 9.875964 32 H 1.080321 3.136817 4.463654 4.876405 5.404408 33 H 3.152182 1.080358 2.873083 4.069463 4.440986 34 H 5.143182 5.496507 4.171192 2.767089 2.224958 35 H 7.355653 6.912070 6.324329 5.354476 3.798217 36 H 5.945230 4.882840 2.758697 2.182528 2.210378 37 H 9.280296 9.329211 7.024292 5.723891 5.842381 38 H 11.211065 10.983542 8.586077 7.380676 7.361937 39 H 13.430248 13.002553 10.608901 9.474828 9.309611 40 H 12.390267 11.378789 9.275686 8.418270 7.923425 41 H 9.917769 8.981348 6.849064 5.938973 5.478808 42 H 4.144755 2.665350 1.087123 2.177080 2.908142 43 H 3.900254 3.168007 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366588 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636093 3.732629 4.058230 3.631791 2.650238 22 C 3.090797 4.137320 4.655363 4.585754 3.876530 23 C 4.717308 5.573250 6.314643 6.618037 6.136130 24 C 4.828355 5.572132 6.005384 6.185098 5.775192 25 C 6.087120 6.657037 6.902187 7.105852 6.843749 26 C 7.162918 7.720553 8.079726 8.393273 8.150267 27 C 8.370695 8.825332 9.051689 9.365715 9.214170 28 C 8.646605 9.002978 9.003540 9.226764 9.159921 29 C 7.790557 8.120980 7.973755 8.082268 8.028702 30 C 6.477321 6.906776 6.855282 6.938415 6.787314 31 C 10.013412 10.298342 10.215772 10.443264 10.444335 32 H 5.561177 6.184704 6.860832 6.453646 5.634460 33 H 5.549169 6.153425 6.028685 4.910542 3.897426 34 H 1.082964 2.109904 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388276 4.375734 3.700084 2.727557 37 H 5.537137 6.335498 7.166598 7.576996 7.139972 38 H 7.215609 7.847216 8.389669 8.767572 8.461578 39 H 9.235008 9.690722 9.989281 10.361410 10.210545 40 H 8.286142 8.528736 8.200399 8.226036 8.248196 41 H 5.925091 6.329610 6.127151 6.074014 5.923692 42 H 4.313666 5.252706 5.269974 4.253008 2.952577 43 H 4.671885 5.866791 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098626 4.722048 3.021739 2.507079 1.401264 27 C 7.283856 5.974241 4.405095 3.778343 2.422012 28 C 7.450532 6.306124 5.207202 4.267447 2.792431 29 C 6.489408 5.518435 4.953957 3.764837 2.422048 30 C 5.127731 4.132244 3.772889 2.485694 1.400650 31 C 8.831539 7.726902 6.621069 5.705511 4.230506 32 H 6.302921 7.329212 9.053119 9.467228 10.897094 33 H 5.004384 6.455932 8.790450 8.600213 9.774270 34 H 2.961721 3.061183 4.264153 4.677288 6.023771 35 H 4.871056 5.274416 6.687669 6.291470 7.003207 36 H 1.085495 2.131791 4.486834 3.912321 4.945765 37 H 4.931673 3.482993 1.080118 2.212501 2.944767 38 H 6.293828 4.840714 2.721584 2.734503 2.162377 39 H 8.228635 6.868899 5.067115 4.654257 3.406319 40 H 6.951837 6.156568 5.897181 4.634957 3.406515 41 H 4.471702 3.734293 4.039982 2.676527 2.147024 42 H 2.751395 4.143530 6.477887 6.199784 7.344960 43 H 3.084930 4.113279 6.090406 6.132858 7.408634 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919757 13.240230 13.622342 12.748772 11.372901 33 H 11.053129 12.175973 12.160688 11.019293 9.770222 34 H 6.953256 8.232154 8.680497 7.967988 6.638306 35 H 8.128549 8.984400 8.856106 7.845311 6.853535 36 H 6.264963 7.329776 7.313120 6.227941 4.937251 37 H 2.911330 4.245372 5.282059 5.311271 4.313300 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408436 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147683 1.083428 42 H 8.604356 9.719708 9.744403 8.660275 7.392412 43 H 8.499611 9.715679 9.968787 9.065250 7.751026 31 32 33 34 35 31 C 0.000000 32 H 15.035613 0.000000 33 H 13.451333 4.168234 0.000000 34 H 10.077254 5.535121 6.123604 0.000000 35 H 9.982399 7.894438 7.019771 4.186018 0.000000 36 H 8.632462 6.869210 4.860576 3.972651 5.117559 37 H 6.624288 9.746877 9.768089 4.956047 7.481312 38 H 4.586827 11.772943 11.263979 6.845355 8.501895 39 H 2.673777 14.053731 13.154538 9.015687 9.904773 40 H 2.673985 13.224174 11.203561 8.584123 8.006843 41 H 4.600515 10.744655 8.888671 6.237806 6.164458 42 H 11.052888 5.194036 2.567931 4.798252 6.240315 43 H 11.330574 4.807528 3.518178 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614209 2.249169 0.000000 39 H 8.328821 4.697414 2.460374 0.000000 40 H 6.550612 6.333400 4.958905 4.301268 0.000000 41 H 4.134859 4.787071 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832287 10.686526 8.928439 43 H 3.237851 6.969146 8.526975 10.582951 9.506647 41 42 43 41 H 0.000000 42 H 6.577386 0.000000 43 H 7.127039 1.780559 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): 0.3272166 0.0637437 0.0618388 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 2865.8972304282 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 3307 2656. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2487 1745. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 Conv=0.96D-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 -0.000000055 -0.000000153 -0.000001006 2 9 -0.000000279 0.000001496 0.000000273 3 9 -0.000000099 0.000001427 0.000000846 4 8 -0.000000163 0.000001049 -0.000001028 5 1 -0.000000153 0.000001293 -0.000001083 6 7 -0.000000334 0.000002709 -0.000000296 7 7 -0.000000146 0.000001996 -0.000001012 8 7 -0.000000236 0.000001769 -0.000000148 9 7 0.000000126 -0.000000773 -0.000000077 10 7 0.000000528 -0.000003918 0.000001044 11 6 -0.000000395 0.000002401 -0.000000656 12 6 -0.000000235 0.000002234 -0.000000052 13 6 -0.000000170 0.000001067 -0.000000306 14 6 -0.000000118 0.000000923 -0.000000355 15 6 -0.000000248 0.000000735 0.000000058 16 6 -0.000000009 0.000001187 0.000000115 17 6 0.000000046 0.000001074 0.000000587 18 6 -0.000000192 0.000001245 0.000001111 19 6 -0.000000031 0.000001631 0.000001114 20 6 0.000000002 0.000000848 0.000000953 21 6 -0.000000050 0.000000282 -0.000000113 22 6 0.000000028 -0.000000146 -0.000000293 23 6 0.000000033 -0.000000913 -0.000000991 24 6 0.000000115 -0.000001063 -0.000000237 25 6 0.000000166 -0.000001766 -0.000000071 26 6 0.000000188 -0.000002144 -0.000000405 27 6 0.000000323 -0.000002487 -0.000000081 28 6 0.000000337 -0.000002769 0.000000609 29 6 0.000000230 -0.000002565 0.000001009 30 6 0.000000237 -0.000001815 0.000000612 31 6 0.000000453 -0.000003596 0.000000354 32 1 -0.000000329 0.000002967 -0.000001024 33 1 -0.000000232 0.000002048 0.000000393 34 1 -0.000000131 0.000001163 -0.000000467 35 1 -0.000000105 0.000001178 0.000001446 36 1 -0.000000011 0.000000057 0.000000309 37 1 0.000000051 -0.000001110 -0.000001190 38 1 0.000000149 -0.000002072 -0.000000893 39 1 0.000000307 -0.000003069 -0.000000437 40 1 0.000000383 -0.000002582 0.000001269 41 1 0.000000247 -0.000001524 0.000000782 42 1 -0.000000109 0.000000859 0.000000098 43 1 -0.000000120 0.000000829 -0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003918 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000084 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 29 115 DE= 1.46D-11 DEPred=-2.21D-11 R=-6.60D-01 Trust test=-6.60D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00059 0.00209 0.00338 0.00521 0.00864 Eigenvalues --- 0.01135 0.01421 0.01574 0.01677 0.01790 Eigenvalues --- 0.01839 0.01900 0.01953 0.02076 0.02087 Eigenvalues --- 0.02122 0.02146 0.02152 0.02183 0.02200 Eigenvalues --- 0.02209 0.02213 0.02242 0.02279 0.02381 Eigenvalues --- 0.02523 0.02540 0.02573 0.02600 0.02739 Eigenvalues --- 0.03049 0.03653 0.04549 0.05370 0.05737 Eigenvalues --- 0.05870 0.05981 0.06662 0.06855 0.07510 Eigenvalues --- 0.08268 0.08474 0.09176 0.10375 0.12533 Eigenvalues --- 0.12953 0.14613 0.15169 0.15830 0.15936 Eigenvalues --- 0.15988 0.15998 0.16006 0.16015 0.16083 Eigenvalues --- 0.16449 0.17040 0.19228 0.20297 0.21000 Eigenvalues --- 0.22010 0.22257 0.22732 0.22905 0.23904 Eigenvalues --- 0.24053 0.24350 0.24562 0.24836 0.24977 Eigenvalues --- 0.25230 0.25962 0.26456 0.27702 0.28903 Eigenvalues --- 0.29887 0.30636 0.30809 0.32317 0.32933 Eigenvalues --- 0.33348 0.34045 0.34410 0.34559 0.34970 Eigenvalues --- 0.35062 0.35283 0.35318 0.35358 0.35420 Eigenvalues --- 0.35436 0.35493 0.35578 0.35735 0.35966 Eigenvalues --- 0.36158 0.36628 0.39335 0.40504 0.42512 Eigenvalues --- 0.42717 0.44726 0.45835 0.46131 0.46589 Eigenvalues --- 0.46681 0.47936 0.48099 0.49033 0.50385 Eigenvalues --- 0.51088 0.51965 0.52067 0.52830 0.53876 Eigenvalues --- 0.54769 0.56097 0.56968 0.58465 0.61416 Eigenvalues --- 0.64562 0.68921 1.30002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.57534899D-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: 0.01360 0.98640 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 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-0.00000 0.01648 D91 0.00695 -0.00000 -0.00000 -0.00000 -0.00000 0.00695 D92 -3.12606 -0.00000 -0.00000 -0.00000 -0.00001 -3.12606 D93 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D96 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12955 -0.00000 0.00000 0.00000 0.00000 3.12956 D100 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.14058 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 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 0.000028 0.000004 NO Predicted change in Energy=-8.884060D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618139 5.312583 7.284433 2 9 0 -1.113993 7.942147 3.832640 3 9 0 3.890607 9.618376 3.870328 4 8 0 3.106221 5.627726 4.901542 5 1 0 3.255426 5.388006 3.965261 6 7 0 5.272895 7.439834 0.955616 7 7 0 4.363228 6.039335 2.465090 8 7 0 4.956398 7.080639 3.087583 9 7 0 2.048756 7.544104 8.478212 10 7 0 -0.372963 9.400904 15.457645 11 6 0 4.576179 6.301041 1.187992 12 6 0 5.490155 7.904701 2.173828 13 6 0 4.935432 7.172728 4.539292 14 6 0 3.532503 6.929895 5.061230 15 6 0 2.417093 8.010126 4.922030 16 6 0 1.059378 7.519474 4.584777 17 6 0 0.115841 8.375092 4.148269 18 6 0 0.349417 9.806000 4.257578 19 6 0 1.638424 10.186034 4.202733 20 6 0 2.662361 9.349264 4.360364 21 6 0 3.065480 7.581999 6.293762 22 6 0 2.282578 6.923115 7.359870 23 6 0 0.985122 5.532050 8.862342 24 6 0 1.313424 6.768395 9.347573 25 6 0 0.950695 7.317982 10.667571 26 6 0 0.329392 6.523584 11.640430 27 6 0 -0.014639 7.054601 12.873224 28 6 0 0.265952 8.398120 13.149928 29 6 0 0.891152 9.200922 12.189843 30 6 0 1.229473 8.659373 10.958732 31 6 0 -0.087961 8.953649 14.428285 32 1 0 4.216025 5.648231 0.406186 33 1 0 6.011149 8.812943 2.439975 34 1 0 0.827467 6.468519 4.705286 35 1 0 -0.477367 10.443517 4.565436 36 1 0 3.693284 8.374084 6.689695 37 1 0 0.411236 4.748235 9.334512 38 1 0 0.117425 5.478741 11.441346 39 1 0 -0.494688 6.436543 13.623402 40 1 0 1.106675 10.240165 12.411378 41 1 0 1.713364 9.271429 10.207032 42 1 0 5.320200 8.149248 4.822487 43 1 0 5.578066 6.392547 4.956261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127770 0.000000 3 F 5.946435 5.277991 0.000000 4 O 2.826990 4.930447 4.195707 0.000000 5 H 3.701798 5.062909 4.278842 0.977932 0.000000 6 N 7.611594 7.022957 3.892596 4.852685 4.163909 7 N 5.593725 5.957419 3.873964 2.772326 1.975340 8 N 5.646552 6.176323 2.861592 2.970616 2.555118 9 N 2.567143 5.634071 5.378440 4.193244 5.145049 10 N 9.353088 11.739584 12.348735 11.737670 12.702104 11 C 6.847894 6.485789 4.320838 4.050258 3.207997 12 C 6.915915 6.809393 2.893673 4.278807 3.812742 13 C 4.690456 6.138967 2.742329 2.421626 2.517372 14 C 3.350093 4.911621 2.962164 1.379443 1.911895 15 C 3.673692 3.695939 2.421527 2.480150 2.914398 16 C 3.531392 2.338355 3.596065 2.805106 3.122432 17 C 4.633723 1.341475 3.983951 4.130111 4.337415 18 C 5.564378 2.407507 3.567238 5.047041 5.296131 19 C 5.766091 3.570405 2.346286 4.839518 5.068743 20 C 5.092679 4.064397 1.349498 3.786784 4.024848 21 C 2.868183 4.863623 3.271193 2.399816 3.204934 22 C 1.743841 5.001647 4.693303 2.898240 3.850502 23 C 1.714256 5.959258 7.075317 4.494013 5.399670 24 C 2.543380 6.138773 6.690626 4.927721 5.886096 25 C 3.989076 7.167203 7.754831 6.383599 7.345580 26 C 4.701287 8.065808 9.090351 7.343429 8.292131 27 C 6.077431 9.150326 10.142782 8.678908 9.634452 28 C 6.764095 9.429953 10.036839 9.153037 10.117107 29 C 6.301645 8.686079 8.853550 8.413892 9.368664 30 C 4.985232 7.535744 7.631959 7.028699 7.982165 31 C 8.197729 10.693155 11.302271 10.584110 11.548460 32 H 7.360160 6.738823 5.279036 4.630369 3.695603 33 H 7.417536 7.312008 2.681665 4.964225 4.653031 34 H 2.934851 2.588891 4.472313 2.436836 2.758647 35 H 6.173376 2.683120 4.499247 6.012230 6.312855 36 H 3.746028 5.608854 3.088047 3.329356 4.065823 37 H 2.444980 6.542018 8.104419 5.261907 6.109631 38 H 4.422632 8.091796 9.417739 7.191949 8.108460 39 H 6.775681 9.925191 11.156941 9.470563 10.413572 40 H 7.129391 9.154616 9.004801 9.037168 9.974842 41 H 4.921698 7.098860 6.709291 6.585199 7.511234 42 H 5.273813 6.513181 2.260239 3.356490 3.552827 43 H 4.718870 6.960420 3.799045 2.588043 2.717690 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185071 6.616551 6.142317 0.000000 10 N 15.685355 14.231590 13.667632 7.617409 0.000000 11 C 1.355087 1.320915 2.088249 7.815393 15.418371 12 C 1.321871 2.198724 1.341240 7.191558 14.597074 13 C 3.609427 2.431936 1.454778 4.897541 12.343187 14 C 4.488325 2.867603 2.438336 3.775516 11.377346 15 C 4.920699 3.702434 3.267601 3.605451 10.987168 16 C 5.561553 4.195153 4.197729 4.017252 11.127023 17 C 6.137015 5.131194 5.121686 4.814053 11.366319 18 C 6.382972 5.788908 5.479120 5.081109 11.230647 19 C 5.594172 5.257288 4.679315 5.042607 11.460155 20 C 4.696075 4.176200 3.468320 4.537817 11.505021 21 C 5.778295 4.326973 3.755865 2.409768 9.955303 22 C 7.086851 5.391572 5.042476 1.300380 8.874982 23 C 9.194616 7.252157 7.177535 2.308080 7.765980 24 C 9.303396 7.563161 7.249567 1.377761 6.863453 25 C 10.631008 8.975579 8.576608 2.459708 5.388455 26 C 11.808598 10.034600 9.740159 3.741296 4.831501 27 C 13.043611 11.336919 10.975912 4.879892 3.508956 28 C 13.216998 11.684063 11.179751 5.072738 2.596025 29 C 12.186425 10.799156 10.191809 4.226263 3.509488 30 C 10.858124 9.424807 8.850839 2.840428 4.833000 31 C 14.578862 13.092912 12.552500 6.477326 1.157949 32 H 2.151439 2.100884 3.128871 8.570238 16.176767 33 H 2.152619 3.226326 2.129031 7.332858 14.510765 34 H 5.896212 4.207646 4.476576 4.108941 11.209511 35 H 7.424178 6.873109 6.558872 5.486138 10.942493 36 H 6.020602 4.873107 4.030343 2.567514 9.719345 37 H 10.054170 8.029580 8.069866 3.351359 7.730140 38 H 11.848008 9.945566 9.786066 4.095843 5.635114 39 H 13.955086 12.176414 11.879928 5.845407 3.488080 40 H 12.507346 11.277445 10.570531 4.860664 3.489045 41 H 10.080362 8.798062 8.124247 2.466772 5.651412 42 H 3.931691 3.305276 2.069823 4.942962 12.127875 43 H 4.146698 2.794016 2.086121 5.117250 12.439615 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537504 0.000000 14 C 4.060380 3.622118 1.516442 0.000000 15 C 4.639576 4.124008 2.681372 1.558979 0.000000 16 C 5.038910 5.058938 3.891799 2.586689 1.482521 17 C 5.741041 5.744819 4.982674 3.820428 2.455131 18 C 6.290676 5.863799 5.295755 4.364615 2.818145 19 C 5.728197 4.914953 4.479236 3.863546 2.420390 20 C 4.797740 3.855402 3.152171 2.664903 1.472724 21 C 5.476491 4.791351 2.596611 1.470539 1.576499 22 C 6.613597 6.176334 3.880155 2.616507 2.672593 23 C 8.507802 8.406011 6.081574 4.784515 4.870058 24 C 8.800156 8.378478 6.033406 4.829403 4.727093 25 C 10.200035 9.648555 7.311294 6.184449 5.969977 26 C 11.284423 10.870029 8.489002 7.328771 7.190633 27 C 12.577285 12.062442 9.693894 8.580502 8.369458 28 C 12.886571 12.165959 9.871610 8.846078 8.513299 29 C 11.959493 11.097368 8.888234 7.934194 7.521144 30 C 10.593844 9.792726 7.559990 6.563198 6.186577 31 C 14.286213 13.505088 11.233803 10.244270 9.875952 32 H 1.080321 3.136817 4.463654 4.876402 5.404401 33 H 3.152182 1.080358 2.873083 4.069463 4.440985 34 H 5.143175 5.496504 4.171192 2.767090 2.224958 35 H 7.355648 6.912068 6.324329 5.354475 3.798217 36 H 5.945229 4.882840 2.758699 2.182528 2.210378 37 H 9.280289 9.329207 7.024290 5.723888 5.842379 38 H 11.211063 10.983552 8.586101 7.380684 7.361920 39 H 13.430245 13.002561 10.608922 9.474833 9.309593 40 H 12.390260 11.378784 9.275682 8.418266 7.923421 41 H 9.917762 8.981340 6.849055 5.938967 5.478811 42 H 4.144754 2.665349 1.087123 2.177080 2.908143 43 H 3.900257 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346434 0.000000 18 C 2.416465 1.453961 0.000000 19 C 2.755320 2.366587 1.344980 0.000000 20 C 2.442959 2.734732 2.359847 1.331720 0.000000 21 C 2.636093 3.732627 4.058229 3.631789 2.650238 22 C 3.090794 4.137314 4.655357 4.585748 3.876528 23 C 4.717302 5.573242 6.314636 6.618031 6.136128 24 C 4.828342 5.572112 6.005364 6.185083 5.775185 25 C 6.087101 6.657008 6.902157 7.105830 6.843739 26 C 7.162885 7.720502 8.079675 8.393237 8.150250 27 C 8.370661 8.825279 9.051634 9.365676 9.214151 28 C 8.646581 9.002940 9.003498 9.226734 9.159906 29 C 7.790546 8.120961 7.973733 8.082252 8.028694 30 C 6.477315 6.906764 6.855269 6.938404 6.787310 31 C 10.013386 10.298300 10.215727 10.443232 10.444319 32 H 5.561168 6.184696 6.860825 6.453638 5.634452 33 H 5.549168 6.153425 6.028685 4.910542 3.897424 34 H 1.082964 2.109905 3.401139 3.837984 3.432856 35 H 3.303329 2.191873 1.088474 2.162041 3.331266 36 H 3.478289 4.388274 4.375731 3.700080 2.727556 37 H 5.537133 6.335493 7.166594 7.576992 7.139971 38 H 7.215567 7.847154 8.389607 8.767529 8.461557 39 H 9.234967 9.690659 9.989215 10.361364 10.210523 40 H 8.286138 8.528729 8.200389 8.226028 8.248192 41 H 5.925099 6.329621 6.127162 6.074020 5.923696 42 H 4.313667 5.252707 5.269974 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475132 0.000000 26 C 6.098629 4.722050 3.021737 2.507079 1.401264 27 C 7.283859 5.974242 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489406 5.518434 4.953959 3.764837 2.422049 30 C 5.127728 4.132243 3.772891 2.485695 1.400650 31 C 8.831539 7.726902 6.621070 5.705511 4.230506 32 H 6.302917 7.329206 9.053111 9.467220 10.897085 33 H 5.004384 6.455932 8.790450 8.600215 9.774274 34 H 2.961721 3.061180 4.264147 4.677275 6.023754 35 H 4.871053 5.274409 6.687659 6.291445 7.003169 36 H 1.085495 2.131792 4.486836 3.912324 4.945770 37 H 4.931672 3.482992 1.080118 2.212502 2.944769 38 H 6.293834 4.840718 2.721580 2.734504 2.162378 39 H 8.228638 6.868901 5.067113 4.654258 3.406319 40 H 6.951833 6.156566 5.897184 4.634957 3.406515 41 H 4.471697 3.734290 4.039986 2.676528 2.147025 42 H 2.751397 4.143533 6.477890 6.199791 7.344970 43 H 3.084930 4.113281 6.090407 6.132866 7.408647 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919748 13.240220 13.622332 12.748763 11.372893 33 H 11.053140 12.175983 12.160693 11.019293 9.770221 34 H 6.953224 8.232122 8.680475 7.967978 6.638300 35 H 8.128485 8.984331 8.856053 7.845283 6.853518 36 H 6.264974 7.329786 7.313125 6.227940 4.937249 37 H 2.911326 4.245371 5.282061 5.311276 4.313306 38 H 1.084557 2.133319 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408436 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393863 2.147683 1.083428 42 H 8.604377 9.719729 9.744416 8.660279 7.392414 43 H 8.499639 9.715707 9.968805 9.065255 7.751027 31 32 33 34 35 31 C 0.000000 32 H 15.035603 0.000000 33 H 13.451339 4.168234 0.000000 34 H 10.077231 5.535112 6.123603 0.000000 35 H 9.982341 7.894432 7.019771 4.186019 0.000000 36 H 8.632467 6.869208 4.860577 3.972652 5.117554 37 H 6.624291 9.746868 9.768087 4.956043 7.481306 38 H 4.586826 11.772935 11.263994 6.845314 8.501818 39 H 2.673777 14.053721 13.154552 9.015648 9.904690 40 H 2.673985 13.224165 11.203557 8.584120 8.006831 41 H 4.600514 10.744648 8.888663 6.237814 6.164470 42 H 11.052901 5.194035 2.567930 4.798253 6.240315 43 H 11.330593 4.807530 3.518178 4.757831 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614225 2.249158 0.000000 39 H 8.328834 4.697410 2.460374 0.000000 40 H 6.550607 6.333406 4.958905 4.301268 0.000000 41 H 4.134849 4.787078 4.295933 4.958191 2.483075 42 H 2.486740 7.484864 8.832314 10.686552 8.928437 43 H 3.237852 6.969145 8.527014 10.582987 9.506643 41 42 43 41 H 0.000000 42 H 6.577377 0.000000 43 H 7.127025 1.780559 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): 0.3272176 0.0637438 0.0618389 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 2865.8982207394 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000051 -0.000033 0.000022 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1794 1302. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2153 395. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000201 -0.000000328 -0.000000847 2 9 0.000000072 0.000001594 0.000000375 3 9 0.000000007 0.000001513 0.000000810 4 8 -0.000000044 0.000001219 -0.000001334 5 1 -0.000000159 0.000001329 -0.000000994 6 7 -0.000000278 0.000002845 -0.000000152 7 7 -0.000000186 0.000002178 -0.000001165 8 7 -0.000000141 0.000002155 0.000000084 9 7 0.000000082 -0.000000903 -0.000000203 10 7 0.000000525 -0.000003909 0.000000944 11 6 -0.000000551 0.000002105 -0.000000721 12 6 -0.000000146 0.000001837 -0.000000146 13 6 -0.000000146 0.000001058 -0.000000464 14 6 -0.000000259 0.000000429 -0.000000353 15 6 0.000000396 0.000000860 0.000000141 16 6 -0.000000291 0.000001263 0.000000052 17 6 -0.000000490 0.000001042 0.000000417 18 6 0.000000200 0.000001182 0.000001207 19 6 -0.000000004 0.000001524 0.000001071 20 6 -0.000000569 0.000001042 0.000000926 21 6 -0.000000078 0.000000470 -0.000000113 22 6 0.000000066 0.000000007 -0.000000139 23 6 0.000000153 -0.000000729 -0.000001150 24 6 0.000000006 -0.000001183 -0.000000042 25 6 0.000000214 -0.000001726 -0.000000097 26 6 0.000000312 -0.000002043 -0.000000560 27 6 0.000000335 -0.000002480 -0.000000001 28 6 0.000000349 -0.000002942 0.000000441 29 6 0.000000251 -0.000002474 0.000000864 30 6 0.000000172 -0.000002015 0.000000555 31 6 0.000000337 -0.000003492 0.000000788 32 1 -0.000000357 0.000002978 -0.000001109 33 1 -0.000000264 0.000002038 0.000000442 34 1 -0.000000134 0.000000985 -0.000000461 35 1 -0.000000107 0.000001146 0.000001457 36 1 -0.000000005 0.000000097 0.000000407 37 1 0.000000052 -0.000001079 -0.000001146 38 1 0.000000187 -0.000002110 -0.000000864 39 1 0.000000337 -0.000003060 -0.000000404 40 1 0.000000331 -0.000002547 0.000001301 41 1 0.000000221 -0.000001515 0.000000755 42 1 -0.000000136 0.000000881 0.000000179 43 1 -0.000000058 0.000000759 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003909 RMS 0.000001157 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 0.000000092 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 29 116 DE= -1.36D-11 DEPred=-8.88D-12 R= 1.54D+00 Trust test= 1.54D+00 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00037 0.00210 0.00308 0.00482 0.00903 Eigenvalues --- 0.01158 0.01444 0.01573 0.01676 0.01791 Eigenvalues --- 0.01838 0.01895 0.01952 0.02077 0.02088 Eigenvalues --- 0.02125 0.02146 0.02152 0.02182 0.02186 Eigenvalues --- 0.02203 0.02209 0.02241 0.02288 0.02378 Eigenvalues --- 0.02523 0.02550 0.02570 0.02602 0.02744 Eigenvalues --- 0.03038 0.03662 0.04532 0.05296 0.05703 Eigenvalues --- 0.05870 0.05959 0.06725 0.06831 0.07507 Eigenvalues --- 0.08178 0.08436 0.09172 0.10489 0.12546 Eigenvalues --- 0.12942 0.14590 0.15352 0.15837 0.15942 Eigenvalues --- 0.15989 0.15997 0.16005 0.16013 0.16076 Eigenvalues --- 0.16551 0.17035 0.19230 0.20002 0.20982 Eigenvalues --- 0.22009 0.22279 0.22752 0.22941 0.23906 Eigenvalues --- 0.24062 0.24339 0.24551 0.24832 0.24977 Eigenvalues --- 0.25226 0.25962 0.26433 0.27749 0.28883 Eigenvalues --- 0.29914 0.30510 0.30844 0.32329 0.32840 Eigenvalues --- 0.33359 0.33982 0.34372 0.34548 0.34970 Eigenvalues --- 0.35062 0.35281 0.35307 0.35343 0.35418 Eigenvalues --- 0.35437 0.35495 0.35576 0.35735 0.35965 Eigenvalues --- 0.36154 0.36520 0.39298 0.40506 0.42510 Eigenvalues --- 0.42720 0.44834 0.45793 0.45971 0.46500 Eigenvalues --- 0.46671 0.47949 0.48094 0.49061 0.50520 Eigenvalues --- 0.50944 0.51934 0.52077 0.52780 0.53851 Eigenvalues --- 0.54685 0.56064 0.56975 0.58466 0.61356 Eigenvalues --- 0.64552 0.68516 1.29993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-8.83603966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.75703 0.24297 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 -0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 -0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 -0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 0.00000 0.00000 0.00000 2.51659 R32 2.79248 0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58539 -0.00000 -0.00000 -0.00000 -0.00000 2.58539 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78759 -0.00000 -0.00000 -0.00000 -0.00000 2.78759 R37 2.64801 -0.00000 -0.00000 -0.00000 -0.00000 2.64800 R38 2.64685 -0.00000 -0.00000 -0.00000 -0.00000 2.64684 R39 2.61856 0.00000 0.00000 0.00000 0.00000 2.61856 R40 2.04951 0.00000 0.00000 0.00000 0.00000 2.04952 R41 2.64585 -0.00000 -0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 -0.00000 0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 0.00000 0.00000 0.00000 0.00000 2.71757 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A1 1.55344 0.00000 -0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 0.00000 0.00000 0.00000 0.00000 1.87034 A3 1.79467 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0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.415852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618077 5.312607 7.284416 2 9 0 -1.113999 7.942134 3.832574 3 9 0 3.890596 9.618386 3.870331 4 8 0 3.106205 5.627736 4.901537 5 1 0 3.255437 5.388010 3.965261 6 7 0 5.272943 7.439816 0.955638 7 7 0 4.363265 6.039323 2.465109 8 7 0 4.956407 7.080643 3.087604 9 7 0 2.048732 7.544112 8.478209 10 7 0 -0.372879 9.400875 15.457691 11 6 0 4.576239 6.301015 1.188013 12 6 0 5.490172 7.904701 2.173849 13 6 0 4.935419 7.172740 4.539312 14 6 0 3.532483 6.929905 5.061230 15 6 0 2.417072 8.010134 4.922014 16 6 0 1.059363 7.519475 4.584747 17 6 0 0.115829 8.375085 4.148218 18 6 0 0.349400 9.805995 4.257518 19 6 0 1.638405 10.186036 4.202688 20 6 0 2.662341 9.349270 4.360345 21 6 0 3.065444 7.582013 6.293755 22 6 0 2.282538 6.923130 7.359861 23 6 0 0.985074 5.532069 8.862330 24 6 0 1.313397 6.768406 9.347570 25 6 0 0.950689 7.317984 10.667577 26 6 0 0.329396 6.523582 11.640439 27 6 0 -0.014613 7.054591 12.873243 28 6 0 0.265990 8.398106 13.149955 29 6 0 0.891181 9.200911 12.189866 30 6 0 1.229480 8.659371 10.958745 31 6 0 -0.087899 8.953625 14.428322 32 1 0 4.216111 5.648191 0.406206 33 1 0 6.011145 8.812955 2.439997 34 1 0 0.827454 6.468521 4.705261 35 1 0 -0.477393 10.443511 4.565355 36 1 0 3.693244 8.374099 6.689692 37 1 0 0.411180 4.748259 9.334499 38 1 0 0.117421 5.478741 11.441351 39 1 0 -0.494653 6.436529 13.623423 40 1 0 1.106714 10.240151 12.411406 41 1 0 1.713363 9.271430 10.207043 42 1 0 5.320177 8.149263 4.822508 43 1 0 5.578050 6.392564 4.956293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127754 0.000000 3 F 5.946432 5.277994 0.000000 4 O 2.827003 4.930440 4.195705 0.000000 5 H 3.701813 5.062917 4.278845 0.977932 0.000000 6 N 7.611602 7.022971 3.892619 4.852680 4.163900 7 N 5.593736 5.957439 3.873984 2.772324 1.975334 8 N 5.646559 6.176324 2.861600 2.970613 2.555110 9 N 2.567143 5.634111 5.378441 4.193248 5.145057 10 N 9.353088 11.739698 12.348743 11.737674 12.702114 11 C 6.847905 6.485814 4.320865 4.050255 3.207990 12 C 6.915921 6.809394 2.893684 4.278802 3.812733 13 C 4.690464 6.138965 2.742329 2.421625 2.517367 14 C 3.350098 4.911618 2.962164 1.379441 1.911895 15 C 3.673688 3.695939 2.421526 2.480150 2.914406 16 C 3.531380 2.338355 3.596067 2.805102 3.122443 17 C 4.633709 1.341474 3.983954 4.130105 4.337422 18 C 5.564368 2.407507 3.567238 5.047037 5.296136 19 C 5.766088 3.570407 2.346285 4.839517 5.068749 20 C 5.092674 4.064396 1.349499 3.786783 4.024852 21 C 2.868185 4.863624 3.271189 2.399819 3.204938 22 C 1.743842 5.001658 4.693301 2.898246 3.850511 23 C 1.714255 5.959275 7.075316 4.494022 5.399684 24 C 2.543381 6.138816 6.690627 4.927728 5.886108 25 C 3.989076 7.167270 7.754835 6.383605 7.345591 26 C 4.701287 8.065881 9.090354 7.343433 8.292141 27 C 6.077431 9.150413 10.142787 8.678912 9.634462 28 C 6.764095 9.430051 10.036846 9.153041 10.117117 29 C 6.301645 8.686172 8.853556 8.413897 9.368674 30 C 4.985232 7.535823 7.631964 7.028704 7.982176 31 C 8.197729 10.693262 11.302279 10.584114 11.548470 32 H 7.360174 6.738860 5.279068 4.630368 3.695600 33 H 7.417539 7.311996 2.681660 4.964219 4.653021 34 H 2.934836 2.588891 4.472315 2.436832 2.758660 35 H 6.173367 2.683118 4.499247 6.012228 6.312862 36 H 3.746031 5.608859 3.088041 3.329358 4.065824 37 H 2.444980 6.542032 8.104419 5.261919 6.109648 38 H 4.422632 8.091859 9.417741 7.191953 8.108470 39 H 6.775681 9.925279 11.156946 9.470567 10.413581 40 H 7.129391 9.154715 9.004808 9.037172 9.974851 41 H 4.921698 7.098933 6.709296 6.585204 7.511244 42 H 5.273818 6.513179 2.260235 3.356489 3.552822 43 H 4.718882 6.960419 3.799045 2.588045 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251088 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185077 6.616557 6.142313 0.000000 10 N 15.685362 14.231594 13.667619 7.617409 0.000000 11 C 1.355087 1.320915 2.088251 7.815404 15.418385 12 C 1.321871 2.198724 1.341240 7.191557 14.597067 13 C 3.609427 2.431935 1.454778 4.897529 12.343160 14 C 4.488328 2.867608 2.438336 3.775515 11.377343 15 C 4.920711 3.702451 3.267604 3.605465 10.987195 16 C 5.561568 4.195174 4.197733 4.017276 11.127079 17 C 6.137029 5.131214 5.121687 4.814089 11.366409 18 C 6.382984 5.788926 5.479120 5.081150 11.230747 19 C 5.594187 5.257307 4.679318 5.042640 11.460228 20 C 4.696092 4.176220 3.468325 4.537832 11.505056 21 C 5.778301 4.326980 3.755864 2.409768 9.955302 22 C 7.086858 5.391580 5.042476 1.300380 8.874982 23 C 9.194623 7.252166 7.177537 2.308080 7.765981 24 C 9.303403 7.563169 7.249565 1.377761 6.863453 25 C 10.631015 8.975585 8.576602 2.459708 5.388455 26 C 11.808603 10.034604 9.740151 3.741296 4.831502 27 C 13.043617 11.336923 10.975903 4.879891 3.508956 28 C 13.217006 11.684068 11.179742 5.072739 2.596025 29 C 12.186434 10.799163 10.191800 4.226264 3.509488 30 C 10.858133 9.424814 8.850833 2.840429 4.833000 31 C 14.578870 13.092917 12.552489 6.477326 1.157949 32 H 2.151439 2.100885 3.128873 8.570255 16.176793 33 H 2.152620 3.226325 2.129031 7.332850 14.510746 34 H 5.896224 4.207666 4.476580 4.108960 11.209560 35 H 7.424190 6.873127 6.558873 5.486187 10.942623 36 H 6.020607 4.873111 4.030342 2.567507 9.719332 37 H 10.054179 8.029591 8.069870 3.351358 7.730140 38 H 11.848012 9.945569 9.786060 4.095842 5.635114 39 H 13.955090 12.176417 11.879918 5.845407 3.488081 40 H 12.507357 11.277452 10.570522 4.860665 3.489044 41 H 10.080373 8.798070 8.124242 2.466773 5.651412 42 H 3.931695 3.305277 2.069824 4.942946 12.127841 43 H 4.146693 2.794008 2.086119 5.117230 12.439567 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060386 3.622119 1.516442 0.000000 15 C 4.639596 4.124012 2.681373 1.558979 0.000000 16 C 5.038935 5.058942 3.891799 2.586687 1.482521 17 C 5.741066 5.744820 4.982673 3.820427 2.455131 18 C 6.290700 5.863799 5.295753 4.364615 2.818145 19 C 5.728221 4.914956 4.479237 3.863550 2.420394 20 C 4.797765 3.855408 3.152173 2.664904 1.472724 21 C 5.476500 4.791353 2.596609 1.470540 1.576498 22 C 6.613607 6.176335 3.880152 2.616508 2.672597 23 C 8.507813 8.406014 6.081572 4.784517 4.870063 24 C 8.800168 8.378478 6.033397 4.829403 4.727106 25 C 10.200047 9.648552 7.311279 6.184448 5.969995 26 C 11.284433 10.870024 8.488985 7.328769 7.190651 27 C 12.577296 12.062437 9.693873 8.580500 8.369480 28 C 12.886585 12.165953 9.871588 8.846076 8.513324 29 C 11.959508 11.097364 8.888213 7.934192 7.521168 30 C 10.593859 9.792724 7.559972 6.563198 6.186599 31 C 14.286227 13.505082 11.233779 10.244268 9.875978 32 H 1.080321 3.136817 4.463654 4.876410 5.404427 33 H 3.152183 1.080358 2.873084 4.069460 4.440979 34 H 5.143198 5.496508 4.171192 2.767087 2.224958 35 H 7.355671 6.912068 6.324330 5.354477 3.798218 36 H 5.945236 4.882840 2.758695 2.182528 2.210378 37 H 9.280301 9.329212 7.024291 5.723892 5.842384 38 H 11.211071 10.983548 8.586086 7.380682 7.361935 39 H 13.430255 13.002555 10.608901 9.474830 9.309613 40 H 12.390276 11.378780 9.275660 8.418265 7.923447 41 H 9.917778 8.981339 6.849038 5.938967 5.478833 42 H 4.144758 2.665353 1.087123 2.177079 2.908140 43 H 3.900249 3.168008 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366590 1.344980 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636091 3.732629 4.058232 3.631796 2.650239 22 C 3.090800 4.137324 4.655370 4.585761 3.876533 23 C 4.717311 5.573256 6.314651 6.618045 6.136133 24 C 4.828366 5.572150 6.005403 6.185115 5.775200 25 C 6.087136 6.657064 6.902218 7.105876 6.843760 26 C 7.162922 7.720560 8.079738 8.393284 8.150271 27 C 8.370705 8.825349 9.051710 9.365732 9.214178 28 C 8.646630 9.003018 9.003585 9.226798 9.159938 29 C 7.790594 8.121039 7.973820 8.082316 8.028725 30 C 6.477357 6.906831 6.855344 6.938461 6.787337 31 C 10.013439 10.298386 10.215822 10.443302 10.444353 32 H 5.561201 6.184732 6.860858 6.453671 5.634483 33 H 5.549161 6.153414 6.028671 4.910529 3.897417 34 H 1.082964 2.109904 3.401138 3.837987 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331264 36 H 3.478290 4.388279 4.375739 3.700091 2.727559 37 H 5.537141 6.335504 7.166606 7.577004 7.139975 38 H 7.215599 7.847203 8.389660 8.767569 8.461576 39 H 9.235010 9.690728 9.989290 10.361419 10.210549 40 H 8.286188 8.528811 8.200483 8.226098 8.248227 41 H 5.925139 6.329685 6.127235 6.074077 5.923724 42 H 4.313665 5.252705 5.269972 4.253007 2.952576 43 H 4.671885 5.866791 6.283198 5.520793 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216791 1.368130 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098628 4.722050 3.021738 2.507079 1.401264 27 C 7.283858 5.974242 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489406 5.518434 4.953959 3.764837 2.422049 30 C 5.127729 4.132243 3.772891 2.485694 1.400650 31 C 8.831539 7.726902 6.621071 5.705511 4.230507 32 H 6.302930 7.329221 9.053127 9.467239 10.897106 33 H 5.004380 6.455928 8.790448 8.600209 9.774264 34 H 2.961718 3.061183 4.264154 4.677297 6.023785 35 H 4.871060 5.274426 6.687680 6.291495 7.003246 36 H 1.085495 2.131790 4.486833 3.912318 4.945761 37 H 4.931673 3.482993 1.080119 2.212501 2.944768 38 H 6.293833 4.840718 2.721582 2.734504 2.162378 39 H 8.228637 6.868900 5.067114 4.654257 3.406319 40 H 6.951833 6.156566 5.897183 4.634957 3.406515 41 H 4.471698 3.734290 4.039985 2.676527 2.147024 42 H 2.751393 4.143527 6.477885 6.199778 7.344950 43 H 3.084928 4.113276 6.090403 6.132849 7.408619 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919767 13.240241 13.622356 12.748789 11.372917 33 H 11.053128 12.175969 12.160678 11.019279 9.770209 34 H 6.953257 8.232161 8.680518 7.968019 6.638337 35 H 8.128565 8.984428 8.856165 7.845395 6.853613 36 H 6.264964 7.329775 7.313114 6.227928 4.937239 37 H 2.911327 4.245371 5.282061 5.311275 4.313304 38 H 1.084557 2.133319 3.385866 3.874730 3.403819 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147684 1.083428 42 H 8.604355 9.719703 9.744388 8.660251 7.392390 43 H 8.499608 9.715670 9.968764 9.065216 7.750994 31 32 33 34 35 31 C 0.000000 32 H 15.035628 0.000000 33 H 13.451322 4.168234 0.000000 34 H 10.077278 5.535143 6.123598 0.000000 35 H 9.982464 7.894465 7.019757 4.186018 0.000000 36 H 8.632455 6.869218 4.860573 3.972650 5.117566 37 H 6.624290 9.746886 9.768087 4.956049 7.481323 38 H 4.586826 11.772951 11.263984 6.845342 8.501886 39 H 2.673777 14.053740 13.154537 9.015687 9.904787 40 H 2.673985 13.224193 11.203542 8.584163 8.006951 41 H 4.600515 10.744673 8.888652 6.237847 6.164562 42 H 11.052870 5.194039 2.567933 4.798250 6.240314 43 H 11.330549 4.807521 3.518183 4.757831 7.295985 36 37 38 39 40 36 H 0.000000 37 H 5.560005 0.000000 38 H 6.614217 2.249161 0.000000 39 H 8.328823 4.697411 2.460373 0.000000 40 H 6.550596 6.333404 4.958905 4.301267 0.000000 41 H 4.134838 4.787076 4.295932 4.958191 2.483075 42 H 2.486733 7.484861 8.832295 10.686526 8.928408 43 H 3.237846 6.969144 8.526987 10.582949 9.506603 41 42 43 41 H 0.000000 42 H 6.577354 0.000000 43 H 7.126995 1.780559 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): 0.3272151 0.0637435 0.0618388 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 2865.8959712022 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000050 0.000027 -0.000019 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1324 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1768. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2850 2698. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 0.000000135 -0.000000110 -0.000001168 2 9 -0.000000341 0.000001432 0.000000330 3 9 -0.000000293 0.000001216 0.000000890 4 8 -0.000000274 0.000000561 -0.000000602 5 1 -0.000000255 0.000001393 -0.000001144 6 7 -0.000000411 0.000002562 -0.000000401 7 7 -0.000000309 0.000001934 -0.000000536 8 7 -0.000000230 0.000001177 -0.000000812 9 7 0.000000022 -0.000000561 0.000000176 10 7 0.000000350 -0.000003902 0.000000949 11 6 -0.000000163 0.000003162 -0.000000650 12 6 -0.000000291 0.000002367 0.000000077 13 6 -0.000000063 0.000000994 -0.000000280 14 6 0.000000085 0.000001371 -0.000000345 15 6 -0.000000587 0.000000798 0.000000080 16 6 0.000000042 0.000000981 -0.000000051 17 6 0.000000176 0.000001657 0.000000497 18 6 -0.000000456 0.000001284 0.000001118 19 6 -0.000000226 0.000001234 0.000001401 20 6 0.000000547 0.000001207 0.000000682 21 6 0.000000063 0.000000040 0.000000073 22 6 -0.000000023 -0.000000323 -0.000000433 23 6 -0.000000054 -0.000001051 -0.000000619 24 6 0.000000260 -0.000001012 -0.000000714 25 6 0.000000169 -0.000001741 -0.000000011 26 6 0.000000133 -0.000002310 -0.000000263 27 6 0.000000204 -0.000003189 -0.000000328 28 6 0.000000316 -0.000002775 0.000000412 29 6 0.000000438 -0.000002252 0.000000576 30 6 0.000000330 -0.000001687 0.000000540 31 6 0.000000505 -0.000003323 0.000001007 32 1 -0.000000431 0.000003001 -0.000000894 33 1 -0.000000089 0.000001971 0.000000324 34 1 -0.000000135 0.000001109 -0.000000455 35 1 0.000000029 0.000001097 0.000001462 36 1 -0.000000011 0.000000038 0.000000155 37 1 0.000000108 -0.000001087 -0.000001316 38 1 0.000000212 -0.000001976 -0.000000861 39 1 0.000000293 -0.000003061 -0.000000362 40 1 0.000000322 -0.000002501 0.000001288 41 1 0.000000175 -0.000001551 0.000000881 42 1 -0.000000059 0.000000910 0.000000030 43 1 -0.000000215 0.000000916 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003902 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000131 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 29 117 DE= 1.91D-11 DEPred=-1.42D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00039 0.00211 0.00316 0.00704 0.00886 Eigenvalues --- 0.01163 0.01450 0.01581 0.01685 0.01791 Eigenvalues --- 0.01838 0.01896 0.01958 0.02081 0.02087 Eigenvalues --- 0.02124 0.02146 0.02152 0.02182 0.02187 Eigenvalues --- 0.02202 0.02209 0.02246 0.02280 0.02411 Eigenvalues --- 0.02522 0.02539 0.02578 0.02604 0.02881 Eigenvalues --- 0.03046 0.03671 0.04610 0.05334 0.05714 Eigenvalues --- 0.05872 0.05958 0.06768 0.06830 0.07506 Eigenvalues --- 0.08196 0.08435 0.09168 0.10479 0.12542 Eigenvalues --- 0.13037 0.14556 0.15303 0.15829 0.15927 Eigenvalues --- 0.15989 0.15998 0.16005 0.16012 0.16076 Eigenvalues --- 0.16483 0.17047 0.19231 0.20150 0.20997 Eigenvalues --- 0.22010 0.22278 0.22762 0.22913 0.23898 Eigenvalues --- 0.24055 0.24342 0.24559 0.24852 0.24987 Eigenvalues --- 0.25269 0.25956 0.26467 0.27748 0.28924 Eigenvalues --- 0.29870 0.30528 0.30895 0.32313 0.32934 Eigenvalues --- 0.33301 0.33694 0.34358 0.34576 0.34969 Eigenvalues --- 0.35048 0.35282 0.35303 0.35340 0.35419 Eigenvalues --- 0.35435 0.35484 0.35580 0.35737 0.35965 Eigenvalues --- 0.36147 0.36407 0.39285 0.40531 0.42511 Eigenvalues --- 0.42732 0.44726 0.45801 0.45965 0.46597 Eigenvalues --- 0.46680 0.47947 0.48079 0.49069 0.50373 Eigenvalues --- 0.51029 0.51984 0.52097 0.52918 0.53858 Eigenvalues --- 0.54730 0.56088 0.56948 0.58478 0.61355 Eigenvalues --- 0.64551 0.68366 1.29948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.91944378D-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: 0.52893 0.47107 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 0.00000 -0.00000 0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 -0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 -0.00000 0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00695 D92 -3.12606 -0.00000 -0.00000 0.00000 0.00000 -3.12606 D93 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D94 -0.00504 -0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D95 -0.00548 -0.00000 -0.00000 -0.00000 -0.00000 -0.00549 D96 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D99 3.12955 0.00000 0.00000 -0.00000 0.00000 3.12955 D100 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 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 0.000043 0.000004 NO Predicted change in Energy=-5.584454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618136 5.312580 7.284434 2 9 0 -1.113992 7.942154 3.832644 3 9 0 3.890613 9.618375 3.870335 4 8 0 3.106218 5.627723 4.901537 5 1 0 3.255421 5.388007 3.965255 6 7 0 5.272897 7.439837 0.955615 7 7 0 4.363219 6.039341 2.465084 8 7 0 4.956396 7.080638 3.087581 9 7 0 2.048758 7.544100 8.478212 10 7 0 -0.372971 9.400911 15.457640 11 6 0 4.576173 6.301048 1.187988 12 6 0 5.490160 7.904698 2.173828 13 6 0 4.935433 7.172722 4.539291 14 6 0 3.532503 6.929891 5.061229 15 6 0 2.417095 8.010124 4.922031 16 6 0 1.059379 7.519476 4.584779 17 6 0 0.115843 8.375096 4.148273 18 6 0 0.349423 9.806003 4.257583 19 6 0 1.638430 10.186036 4.202738 20 6 0 2.662365 9.349264 4.360369 21 6 0 3.065482 7.581994 6.293763 22 6 0 2.282579 6.923110 7.359871 23 6 0 0.985121 5.532048 8.862343 24 6 0 1.313425 6.768393 9.347574 25 6 0 0.950696 7.317981 10.667571 26 6 0 0.329407 6.523580 11.640437 27 6 0 -0.014626 7.054599 12.873229 28 6 0 0.265948 8.398123 13.149926 29 6 0 0.891135 9.200927 12.189835 30 6 0 1.229458 8.659377 10.958725 31 6 0 -0.087968 8.953653 14.428281 32 1 0 4.216014 5.648243 0.406179 33 1 0 6.011160 8.812936 2.439979 34 1 0 0.827466 6.468522 4.705288 35 1 0 -0.477360 10.443521 4.565442 36 1 0 3.693288 8.374076 6.689697 37 1 0 0.411232 4.748235 9.334513 38 1 0 0.117454 5.478732 11.441359 39 1 0 -0.494664 6.436538 13.623413 40 1 0 1.106646 10.240174 12.411363 41 1 0 1.713338 9.271435 10.207020 42 1 0 5.320203 8.149240 4.822489 43 1 0 5.578065 6.392537 4.956256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127771 0.000000 3 F 5.946436 5.277992 0.000000 4 O 2.826995 4.930445 4.195707 0.000000 5 H 3.701803 5.062906 4.278842 0.977932 0.000000 6 N 7.611600 7.022960 3.892600 4.852685 4.163910 7 N 5.593728 5.957412 3.873961 2.772325 1.975338 8 N 5.646555 6.176321 2.861592 2.970616 2.555118 9 N 2.567143 5.634069 5.378436 4.193247 5.145052 10 N 9.353088 11.739574 12.348727 11.737674 12.702108 11 C 6.847899 6.485785 4.320838 4.050258 3.207997 12 C 6.915920 6.809398 2.893679 4.278808 3.812742 13 C 4.690458 6.138967 2.742329 2.421625 2.517372 14 C 3.350095 4.911620 2.962164 1.379442 1.911894 15 C 3.673694 3.695938 2.421526 2.480150 2.914397 16 C 3.531393 2.338355 3.596066 2.805105 3.122430 17 C 4.633724 1.341475 3.983952 4.130109 4.337412 18 C 5.564379 2.407507 3.567238 5.047040 5.296127 19 C 5.766094 3.570406 2.346286 4.839518 5.068741 20 C 5.092680 4.064397 1.349498 3.786784 4.024846 21 C 2.868184 4.863622 3.271191 2.399817 3.204934 22 C 1.743842 5.001646 4.693302 2.898243 3.850504 23 C 1.714256 5.959258 7.075316 4.494017 5.399675 24 C 2.543381 6.138771 6.690623 4.927725 5.886100 25 C 3.989076 7.167200 7.754827 6.383603 7.345584 26 C 4.701287 8.065815 9.090347 7.343432 8.292135 27 C 6.077431 9.150330 10.142778 8.678912 9.634456 28 C 6.764095 9.429946 10.036833 9.153041 10.117111 29 C 6.301645 8.686062 8.853541 8.413896 9.368667 30 C 4.985231 7.535727 7.631951 7.028703 7.982168 31 C 8.197729 10.693146 11.302264 10.584114 11.548463 32 H 7.360165 6.738817 5.279035 4.630369 3.695603 33 H 7.417540 7.312015 2.681674 4.964226 4.653032 34 H 2.934852 2.588891 4.472314 2.436835 2.758645 35 H 6.173377 2.683119 4.499247 6.012229 6.312852 36 H 3.746028 5.608854 3.088044 3.329357 4.065824 37 H 2.444980 6.542017 8.104418 5.261913 6.109637 38 H 4.422632 8.091813 9.417737 7.191952 8.108465 39 H 6.775681 9.925200 11.156938 9.470567 10.413576 40 H 7.129391 9.154591 9.004791 9.037172 9.974844 41 H 4.921698 7.098834 6.709282 6.585203 7.511236 42 H 5.273814 6.513182 2.260240 3.356489 3.552827 43 H 4.718873 6.960420 3.799046 2.588042 2.717690 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185072 6.616550 6.142317 0.000000 10 N 15.685355 14.231590 13.667632 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815394 15.418371 12 C 1.321871 2.198724 1.341240 7.191560 14.597076 13 C 3.609427 2.431936 1.454778 4.897541 12.343189 14 C 4.488327 2.867601 2.438336 3.775517 11.377347 15 C 4.920700 3.702428 3.267598 3.605450 10.987165 16 C 5.561556 4.195147 4.197728 4.017250 11.127018 17 C 6.137017 5.131187 5.121683 4.814051 11.366311 18 C 6.382972 5.788899 5.479116 5.081107 11.230637 19 C 5.594173 5.257281 4.679313 5.042606 11.460147 20 C 4.696077 4.176195 3.468318 4.537815 11.505014 21 C 5.778297 4.326971 3.755864 2.409768 9.955303 22 C 7.086854 5.391572 5.042477 1.300380 8.874982 23 C 9.194620 7.252160 7.177537 2.308080 7.765980 24 C 9.303398 7.563162 7.249568 1.377761 6.863453 25 C 10.631009 8.975579 8.576608 2.459708 5.388455 26 C 11.808600 10.034601 9.740158 3.741296 4.831502 27 C 13.043613 11.336920 10.975912 4.879891 3.508956 28 C 13.216999 11.684063 11.179752 5.072739 2.596025 29 C 12.186425 10.799156 10.191810 4.226264 3.509488 30 C 10.858125 9.424806 8.850841 2.840429 4.833000 31 C 14.578863 13.092913 12.552500 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570238 16.176766 33 H 2.152619 3.226325 2.129031 7.332860 14.510766 34 H 5.896215 4.207642 4.476575 4.108939 11.209507 35 H 7.424179 6.873101 6.558869 5.486136 10.942482 36 H 6.020603 4.873105 4.030343 2.567514 9.719345 37 H 10.054176 8.029584 8.069869 3.351359 7.730138 38 H 11.848010 9.945567 9.786065 4.095842 5.635114 39 H 13.955087 12.176415 11.879927 5.845407 3.488080 40 H 12.507346 11.277444 10.570532 4.860666 3.489044 41 H 10.080362 8.798061 8.124249 2.466773 5.651412 42 H 3.931692 3.305276 2.069823 4.942960 12.127875 43 H 4.146696 2.794018 2.086121 5.117253 12.439622 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060380 3.622120 1.516442 0.000000 15 C 4.639573 4.124011 2.681372 1.558979 0.000000 16 C 5.038908 5.058942 3.891798 2.586688 1.482521 17 C 5.741037 5.744823 4.982674 3.820428 2.455131 18 C 6.290671 5.863802 5.295754 4.364615 2.818145 19 C 5.728192 4.914957 4.479236 3.863548 2.420392 20 C 4.797737 3.855406 3.152171 2.664903 1.472724 21 C 5.476491 4.791353 2.596611 1.470540 1.576499 22 C 6.613598 6.176336 3.880156 2.616507 2.672593 23 C 8.507806 8.406015 6.081575 4.784516 4.870059 24 C 8.800158 8.378480 6.033407 4.829404 4.727093 25 C 10.200036 9.648556 7.311296 6.184449 5.969976 26 C 11.284424 10.870029 8.489000 7.328771 7.190635 27 C 12.577287 12.062443 9.693893 8.580503 8.369459 28 C 12.886572 12.165960 9.871612 8.846079 8.513297 29 C 11.959492 11.097370 8.888238 7.934195 7.521139 30 C 10.593843 9.792728 7.559994 6.563200 6.186572 31 C 14.286213 13.505089 11.233806 10.244271 9.875949 32 H 1.080321 3.136817 4.463654 4.876402 5.404397 33 H 3.152182 1.080358 2.873083 4.069466 4.440990 34 H 5.143175 5.496509 4.171192 2.767089 2.224958 35 H 7.355642 6.912072 6.324329 5.354475 3.798216 36 H 5.945228 4.882841 2.758699 2.182529 2.210378 37 H 9.280294 9.329212 7.024293 5.723890 5.842380 38 H 11.211066 10.983552 8.586097 7.380683 7.361924 39 H 13.430247 13.002561 10.608920 9.474833 9.309595 40 H 12.390258 11.378786 9.275688 8.418268 7.923414 41 H 9.917760 8.981343 6.849061 5.938969 5.478803 42 H 4.144755 2.665350 1.087123 2.177080 2.908143 43 H 3.900257 3.168006 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058228 3.631790 2.650238 22 C 3.090793 4.137313 4.655356 4.585750 3.876528 23 C 4.717302 5.573242 6.314635 6.618032 6.136127 24 C 4.828341 5.572111 6.005362 6.185083 5.775183 25 C 6.087099 6.657005 6.902153 7.105828 6.843736 26 C 7.162889 7.720507 8.079679 8.393241 8.150250 27 C 8.370663 8.825282 9.051636 9.365678 9.214150 28 C 8.646577 9.002934 9.003491 9.226728 9.159902 29 C 7.790536 8.120948 7.973718 8.082240 8.028686 30 C 6.477305 6.906751 6.855254 6.938394 6.787302 31 C 10.013381 10.298293 10.215718 10.443225 10.444314 32 H 5.561165 6.184690 6.860817 6.453632 5.634447 33 H 5.549175 6.153433 6.028692 4.910549 3.897432 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375731 3.700082 2.727556 37 H 5.537134 6.335492 7.166593 7.576993 7.139971 38 H 7.215577 7.847167 8.389619 8.767538 8.461561 39 H 9.234972 9.690666 9.989221 10.361368 10.210523 40 H 8.286124 8.528708 8.200367 8.226011 8.248181 41 H 5.925084 6.329599 6.127138 6.074003 5.923684 42 H 4.313667 5.252707 5.269974 4.253009 2.952578 43 H 4.671885 5.866791 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098628 4.722049 3.021738 2.507079 1.401264 27 C 7.283858 5.974242 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207202 4.267448 2.792431 29 C 6.489406 5.518434 4.953958 3.764837 2.422049 30 C 5.127729 4.132243 3.772890 2.485695 1.400650 31 C 8.831539 7.726902 6.621070 5.705511 4.230507 32 H 6.302916 7.329208 9.053115 9.467222 10.897086 33 H 5.004387 6.455935 8.790453 8.600217 9.774275 34 H 2.961720 3.061179 4.264147 4.677275 6.023752 35 H 4.871053 5.274409 6.687659 6.291444 7.003165 36 H 1.085495 2.131792 4.486835 3.912323 4.945769 37 H 4.931673 3.482993 1.080118 2.212501 2.944768 38 H 6.293832 4.840717 2.721582 2.734503 2.162378 39 H 8.228638 6.868900 5.067114 4.654258 3.406319 40 H 6.951834 6.156566 5.897183 4.634957 3.406515 41 H 4.471698 3.734290 4.039984 2.676527 2.147024 42 H 2.751396 4.143532 6.477889 6.199790 7.344969 43 H 3.084932 4.113284 6.090410 6.132870 7.408651 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919751 13.240222 13.622332 12.748761 11.372891 33 H 11.053140 12.175983 12.160695 11.019296 9.770224 34 H 6.953229 8.232125 8.680471 7.967969 6.638292 35 H 8.128491 8.984334 8.856045 7.845265 6.853500 36 H 6.264971 7.329783 7.313125 6.227942 4.937251 37 H 2.911327 4.245371 5.282060 5.311274 4.313303 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147683 1.083428 42 H 8.604372 9.719725 9.744416 8.660281 7.392416 43 H 8.499639 9.715708 9.968811 9.065265 7.751037 31 32 33 34 35 31 C 0.000000 32 H 15.035602 0.000000 33 H 13.451340 4.168234 0.000000 34 H 10.077227 5.535110 6.123609 0.000000 35 H 9.982331 7.894423 7.019779 4.186018 0.000000 36 H 8.632467 6.869207 4.860579 3.972651 5.117554 37 H 6.624289 9.746873 9.768091 4.956044 7.481305 38 H 4.586827 11.772940 11.263993 6.845324 8.501833 39 H 2.673777 14.053724 13.154551 9.015653 9.904699 40 H 2.673985 13.224161 11.203561 8.584108 8.006804 41 H 4.600515 10.744644 8.888668 6.237800 6.164442 42 H 11.052901 5.194036 2.567931 4.798253 6.240315 43 H 11.330600 4.807531 3.518175 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614219 2.249162 0.000000 39 H 8.328830 4.697411 2.460374 0.000000 40 H 6.550611 6.333404 4.958905 4.301268 0.000000 41 H 4.134854 4.787075 4.295933 4.958191 2.483075 42 H 2.486738 7.484864 8.832307 10.686547 8.928442 43 H 3.237854 6.969149 8.527008 10.582985 9.506657 41 42 43 41 H 0.000000 42 H 6.577383 0.000000 43 H 7.127039 1.780559 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): 0.3272177 0.0637438 0.0618389 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 2865.8981988018 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000044 -0.000021 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2656. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3268 359. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2656. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2345 1826. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000056 -0.000000160 -0.000001001 2 9 -0.000000108 0.000001534 0.000000325 3 9 0.000000034 0.000001430 0.000000800 4 8 -0.000000177 0.000001055 -0.000000988 5 1 -0.000000145 0.000001316 -0.000001085 6 7 -0.000000228 0.000002745 -0.000000087 7 7 -0.000000329 0.000001935 -0.000000939 8 7 -0.000000085 0.000001917 -0.000000273 9 7 0.000000106 -0.000000765 -0.000000051 10 7 0.000000522 -0.000003940 0.000000952 11 6 -0.000000386 0.000002420 -0.000000738 12 6 -0.000000272 0.000002193 -0.000000114 13 6 -0.000000172 0.000001066 -0.000000319 14 6 -0.000000159 0.000000650 -0.000000424 15 6 0.000000024 0.000000948 0.000000206 16 6 -0.000000139 0.000001125 0.000000063 17 6 -0.000000208 0.000001199 0.000000485 18 6 0.000000053 0.000001279 0.000001120 19 6 -0.000000018 0.000001263 0.000001190 20 6 -0.000000423 0.000001158 0.000000860 21 6 -0.000000059 0.000000321 -0.000000120 22 6 -0.000000006 -0.000000187 -0.000000297 23 6 0.000000063 -0.000000855 -0.000000983 24 6 0.000000063 -0.000001117 -0.000000206 25 6 0.000000170 -0.000001746 -0.000000072 26 6 0.000000250 -0.000002099 -0.000000469 27 6 0.000000304 -0.000002683 -0.000000130 28 6 0.000000353 -0.000002882 0.000000447 29 6 0.000000310 -0.000002445 0.000000830 30 6 0.000000211 -0.000001917 0.000000546 31 6 0.000000377 -0.000003416 0.000000802 32 1 -0.000000352 0.000002968 -0.000001033 33 1 -0.000000238 0.000001971 0.000000370 34 1 -0.000000131 0.000001047 -0.000000453 35 1 -0.000000110 0.000001178 0.000001458 36 1 0.000000029 0.000000073 0.000000328 37 1 0.000000066 -0.000001095 -0.000001200 38 1 0.000000170 -0.000002079 -0.000000870 39 1 0.000000313 -0.000003069 -0.000000392 40 1 0.000000360 -0.000002529 0.000001300 41 1 0.000000225 -0.000001509 0.000000798 42 1 -0.000000088 0.000000891 0.000000110 43 1 -0.000000113 0.000000811 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003940 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 0.000000199 RMS 0.000000047 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 29 118 DE= -1.77D-11 DEPred=-5.58D-11 R= 3.18D-01 Trust test= 3.18D-01 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00042 0.00211 0.00332 0.00639 0.00883 Eigenvalues --- 0.01175 0.01442 0.01579 0.01682 0.01791 Eigenvalues --- 0.01839 0.01897 0.01961 0.02082 0.02085 Eigenvalues --- 0.02120 0.02146 0.02152 0.02180 0.02184 Eigenvalues --- 0.02201 0.02209 0.02245 0.02280 0.02406 Eigenvalues --- 0.02522 0.02539 0.02577 0.02605 0.02844 Eigenvalues --- 0.03054 0.03669 0.04550 0.05329 0.05714 Eigenvalues --- 0.05879 0.05956 0.06721 0.06837 0.07507 Eigenvalues --- 0.08205 0.08445 0.09165 0.10441 0.12548 Eigenvalues --- 0.13022 0.14440 0.15278 0.15826 0.15923 Eigenvalues --- 0.15990 0.15999 0.16005 0.16012 0.16079 Eigenvalues --- 0.16444 0.17068 0.19232 0.20133 0.21011 Eigenvalues --- 0.22007 0.22271 0.22728 0.22896 0.23890 Eigenvalues --- 0.24043 0.24363 0.24552 0.24828 0.24988 Eigenvalues --- 0.25258 0.25954 0.26501 0.27770 0.28931 Eigenvalues --- 0.29844 0.30552 0.31009 0.32451 0.32887 Eigenvalues --- 0.33250 0.33595 0.34349 0.34568 0.34970 Eigenvalues --- 0.35044 0.35283 0.35299 0.35343 0.35418 Eigenvalues --- 0.35435 0.35482 0.35586 0.35737 0.35964 Eigenvalues --- 0.36145 0.36366 0.39351 0.40483 0.42511 Eigenvalues --- 0.42706 0.44742 0.45813 0.45992 0.46598 Eigenvalues --- 0.46814 0.47952 0.48140 0.49193 0.50314 Eigenvalues --- 0.51019 0.51927 0.52098 0.52580 0.53812 Eigenvalues --- 0.54790 0.56092 0.56970 0.58489 0.61334 Eigenvalues --- 0.64552 0.68361 1.29928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-4.53438496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.23399699D-04 Quartic linear search produced a step of -0.38761. Iteration 1 RMS(Cart)= 0.00005852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 -0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 -0.00000 0.00000 2.06623 R21 2.94604 -0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 0.00000 -0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 -0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 -0.00000 0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 -0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 -0.00000 0.00000 2.05692 R31 2.51659 -0.00000 0.00000 0.00000 0.00000 2.51659 R32 2.79248 0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 0.00000 0.00000 -0.00000 0.00000 2.05129 R34 2.58539 -0.00000 -0.00000 0.00000 0.00000 2.58539 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 -0.00000 -0.00000 0.00000 0.00000 2.78759 R37 2.64801 -0.00000 -0.00000 0.00000 0.00000 2.64801 R38 2.64685 -0.00000 -0.00000 0.00000 0.00000 2.64685 R39 2.61856 0.00000 0.00000 -0.00000 -0.00000 2.61856 R40 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 -0.00000 -0.00000 0.00000 0.00000 2.64585 R42 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R43 2.64368 -0.00000 -0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 0.00000 -0.00000 0.00000 0.00000 2.71757 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 -0.00000 0.00000 0.00000 2.04890 R47 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 0.00000 -0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 0.00000 0.00000 0.00000 0.00000 1.87034 A3 1.79467 0.00000 0.00000 -0.00000 0.00000 1.79467 A4 1.79475 0.00000 0.00000 -0.00000 0.00000 1.79475 A5 1.91189 -0.00000 -0.00000 0.00000 -0.00000 1.91189 A6 2.09725 -0.00000 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-3.13959 D112 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.404140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618165 5.312574 7.284443 2 9 0 -1.114003 7.942106 3.832653 3 9 0 3.890583 9.618385 3.870324 4 8 0 3.106237 5.627728 4.901541 5 1 0 3.255451 5.388007 3.965261 6 7 0 5.272887 7.439845 0.955610 7 7 0 4.363244 6.039339 2.465090 8 7 0 4.956397 7.080655 3.087579 9 7 0 2.048760 7.544104 8.478212 10 7 0 -0.372967 9.400916 15.457640 11 6 0 4.576190 6.301042 1.187991 12 6 0 5.490141 7.904721 2.173819 13 6 0 4.935433 7.172747 4.539288 14 6 0 3.532508 6.929901 5.061229 15 6 0 2.417087 8.010121 4.922030 16 6 0 1.059376 7.519456 4.584783 17 6 0 0.115829 8.375063 4.148276 18 6 0 0.349392 9.805973 4.257579 19 6 0 1.638394 10.186022 4.202728 20 6 0 2.662339 9.349262 4.360361 21 6 0 3.065481 7.582003 6.293761 22 6 0 2.282588 6.923113 7.359873 23 6 0 0.985147 5.532041 8.862351 24 6 0 1.313435 6.768393 9.347577 25 6 0 0.950701 7.317982 10.667572 26 6 0 0.329313 6.523611 11.640399 27 6 0 -0.014719 7.054630 12.873191 28 6 0 0.265952 8.398126 13.149927 29 6 0 0.891234 9.200901 12.189873 30 6 0 1.229557 8.659350 10.958763 31 6 0 -0.087964 8.953658 14.428282 32 1 0 4.216045 5.648223 0.406188 33 1 0 6.011119 8.812973 2.439962 34 1 0 0.827475 6.468499 4.705298 35 1 0 -0.477398 10.443483 4.565435 36 1 0 3.693279 8.374093 6.689692 37 1 0 0.411275 4.748219 9.334527 38 1 0 0.117275 5.478786 11.441290 39 1 0 -0.494835 6.436592 13.623344 40 1 0 1.106819 10.240127 12.411431 41 1 0 1.713510 9.271387 10.207088 42 1 0 5.320191 8.149271 4.822480 43 1 0 5.578076 6.392573 4.956257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127770 0.000000 3 F 5.946436 5.277993 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701805 5.062917 4.278844 0.977932 0.000000 6 N 7.611597 7.022963 3.892604 4.852681 4.163903 7 N 5.593729 5.957430 3.873973 2.772324 1.975336 8 N 5.646554 6.176325 2.861595 2.970614 2.555113 9 N 2.567143 5.634066 5.378437 4.193248 5.145054 10 N 9.353090 11.739573 12.348726 11.737675 12.702111 11 C 6.847898 6.485801 4.320849 4.050255 3.207992 12 C 6.915917 6.809393 2.893676 4.278804 3.812736 13 C 4.690457 6.138967 2.742330 2.421625 2.517368 14 C 3.350095 4.911620 2.962165 1.379442 1.911894 15 C 3.673695 3.695938 2.421526 2.480150 2.914403 16 C 3.531393 2.338355 3.596066 2.805104 3.122439 17 C 4.633723 1.341475 3.983953 4.130109 4.337421 18 C 5.564380 2.407507 3.567238 5.047039 5.296135 19 C 5.766096 3.570407 2.346286 4.839519 5.068748 20 C 5.092681 4.064397 1.349499 3.786784 4.024850 21 C 2.868184 4.863621 3.271192 2.399818 3.204936 22 C 1.743842 5.001645 4.693303 2.898243 3.850506 23 C 1.714255 5.959254 7.075316 4.494017 5.399677 24 C 2.543381 6.138765 6.690624 4.927726 5.886103 25 C 3.989077 7.167193 7.754827 6.383604 7.345587 26 C 4.701287 8.065742 9.090343 7.343440 8.292142 27 C 6.077432 9.150266 10.142773 8.678918 9.634462 28 C 6.764097 9.429943 10.036833 9.153042 10.117114 29 C 6.301647 8.686120 8.853546 8.413892 9.368667 30 C 4.985234 7.535792 7.631958 7.028698 7.982167 31 C 8.197731 10.693145 11.302264 10.584116 11.548466 32 H 7.360165 6.738840 5.279049 4.630367 3.695600 33 H 7.417536 7.312001 2.681660 4.964222 4.653025 34 H 2.934850 2.588892 4.472314 2.436835 2.758656 35 H 6.173379 2.683118 4.499247 6.012229 6.312860 36 H 3.746028 5.608854 3.088046 3.329357 4.065824 37 H 2.444979 6.542018 8.104419 5.261912 6.109638 38 H 4.422632 8.091684 9.417731 7.191967 8.108477 39 H 6.775681 9.925098 11.156930 9.470577 10.413584 40 H 7.129394 9.154692 9.004799 9.037164 9.974841 41 H 4.921701 7.098960 6.709294 6.585192 7.511232 42 H 5.273814 6.513181 2.260239 3.356489 3.552824 43 H 4.718872 6.960421 3.799046 2.588044 2.717685 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616554 6.142317 0.000000 10 N 15.685355 14.231593 13.667631 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815396 15.418373 12 C 1.321871 2.198724 1.341240 7.191559 14.597073 13 C 3.609427 2.431936 1.454778 4.897541 12.343187 14 C 4.488326 2.867605 2.438336 3.775517 11.377347 15 C 4.920701 3.702440 3.267601 3.605450 10.987165 16 C 5.561557 4.195163 4.197731 4.017248 11.127017 17 C 6.137019 5.131204 5.121687 4.814049 11.366310 18 C 6.382975 5.788916 5.479120 5.081107 11.230638 19 C 5.594176 5.257297 4.679317 5.042608 11.460148 20 C 4.696080 4.176209 3.468321 4.537816 11.505014 21 C 5.778297 4.326976 3.755864 2.409768 9.955302 22 C 7.086853 5.391575 5.042477 1.300380 8.874982 23 C 9.194617 7.252161 7.177536 2.308080 7.765984 24 C 9.303398 7.563165 7.249569 1.377761 6.863454 25 C 10.631009 8.975583 8.576609 2.459708 5.388456 26 C 11.808604 10.034611 9.740171 3.741301 4.831502 27 C 13.043616 11.336928 10.975923 4.879895 3.508956 28 C 13.216999 11.684066 11.179752 5.072738 2.596025 29 C 12.186422 10.799154 10.191798 4.226260 3.509489 30 C 10.858121 9.424804 8.850828 2.840423 4.833001 31 C 14.578863 13.092916 12.552500 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570243 16.176772 33 H 2.152620 3.226325 2.129031 7.332856 14.510760 34 H 5.896216 4.207656 4.476577 4.108935 11.209505 35 H 7.424181 6.873118 6.558872 5.486137 10.942485 36 H 6.020605 4.873109 4.030344 2.567514 9.719343 37 H 10.054172 8.029583 8.069867 3.351358 7.730145 38 H 11.848020 9.945584 9.786091 4.095852 5.635114 39 H 13.955093 12.176427 11.879945 5.845412 3.488081 40 H 12.507339 11.277438 10.570512 4.860659 3.489045 41 H 10.080355 8.798054 8.124225 2.466761 5.651412 42 H 3.931693 3.305277 2.069824 4.942961 12.127872 43 H 4.146697 2.794012 2.086120 5.117252 12.439618 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639582 4.124007 2.681372 1.558979 0.000000 16 C 5.038919 5.058938 3.891799 2.586688 1.482521 17 C 5.741051 5.744818 4.982674 3.820428 2.455131 18 C 6.290686 5.863797 5.295754 4.364615 2.818144 19 C 5.728206 4.914953 4.479237 3.863549 2.420392 20 C 4.797749 3.855403 3.152172 2.664904 1.472724 21 C 5.476494 4.791351 2.596611 1.470540 1.576498 22 C 6.613600 6.176334 3.880155 2.616507 2.672593 23 C 8.507805 8.406012 6.081575 4.784516 4.870058 24 C 8.800160 8.378479 6.033408 4.829404 4.727092 25 C 10.200039 9.648556 7.311296 6.184450 5.969975 26 C 11.284428 10.870039 8.489022 7.328780 7.190619 27 C 12.577291 12.062451 9.693911 8.580509 8.369445 28 C 12.886575 12.165958 9.871611 8.846079 8.513296 29 C 11.959493 11.097359 8.888217 7.934188 7.521152 30 C 10.593845 9.792716 7.559972 6.563192 6.186588 31 C 14.286216 13.505087 11.233804 10.244271 9.875949 32 H 1.080321 3.136817 4.463654 4.876405 5.404410 33 H 3.152182 1.080358 2.873084 4.069461 4.440980 34 H 5.143184 5.496505 4.171192 2.767088 2.224958 35 H 7.355657 6.912067 6.324329 5.354476 3.798217 36 H 5.945232 4.882841 2.758699 2.182529 2.210378 37 H 9.280291 9.329208 7.024290 5.723889 5.842381 38 H 11.211073 10.983573 8.586139 7.380700 7.361898 39 H 13.430252 13.002575 10.608950 9.474844 9.309573 40 H 12.390259 11.378767 9.275653 8.418256 7.923437 41 H 9.917761 8.981321 6.849017 5.938954 5.478836 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900253 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732627 4.058229 3.631792 2.650238 22 C 3.090792 4.137313 4.655357 4.585752 3.876529 23 C 4.717299 5.573239 6.314634 6.618032 6.136127 24 C 4.828337 5.572107 6.005360 6.185083 5.775183 25 C 6.087095 6.657000 6.902151 7.105827 6.843735 26 C 7.162850 7.720451 8.079625 8.393205 8.150231 27 C 8.370630 8.825233 9.051588 9.365646 9.214133 28 C 8.646575 9.002932 9.003491 9.226729 9.159901 29 C 7.790566 8.120995 7.973769 8.082277 8.028703 30 C 6.477341 6.906805 6.855312 6.938435 6.787323 31 C 10.013380 10.298292 10.215719 10.443226 10.444314 32 H 5.561181 6.184711 6.860838 6.453652 5.634463 33 H 5.549163 6.153418 6.028676 4.910533 3.897418 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700084 2.727558 37 H 5.537134 6.335494 7.166596 7.576996 7.139972 38 H 7.215509 7.847068 8.389525 8.767477 8.461530 39 H 9.234920 9.690588 9.989144 10.361317 10.210497 40 H 8.286176 8.528790 8.200456 8.226074 8.248212 41 H 5.925155 6.329706 6.127255 6.074087 5.923728 42 H 4.313666 5.252706 5.269973 4.253008 2.952577 43 H 4.671885 5.866792 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424020 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098635 4.722054 3.021735 2.507080 1.401264 27 C 7.283863 5.974245 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267449 2.792432 29 C 6.489400 5.518431 4.953964 3.764838 2.422049 30 C 5.127723 4.132240 3.772896 2.485695 1.400650 31 C 8.831539 7.726903 6.621073 5.705512 4.230508 32 H 6.302921 7.329211 9.053115 9.467225 10.897090 33 H 5.004382 6.455930 8.790449 8.600214 9.774272 34 H 2.961718 3.061176 4.264142 4.677269 6.023747 35 H 4.871055 5.274410 6.687659 6.291442 7.003163 36 H 1.085495 2.131791 4.486835 3.912324 4.945770 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293846 4.840726 2.721574 2.734506 2.162378 39 H 8.228645 6.868905 5.067111 4.654258 3.406319 40 H 6.951824 6.156561 5.897189 4.634958 3.406515 41 H 4.471685 3.734283 4.039992 2.676527 2.147024 42 H 2.751396 4.143532 6.477890 6.199792 7.344970 43 H 3.084930 4.113282 6.090410 6.132870 7.408651 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455694 3.722907 32 H 11.919752 13.240223 13.622337 12.748769 11.372899 33 H 11.053151 12.175992 12.160690 11.019277 9.770205 34 H 6.953189 8.232091 8.680468 7.967996 6.638323 35 H 8.128425 8.984275 8.856046 7.845331 6.853573 36 H 6.264986 7.329795 7.313124 6.227926 4.937233 37 H 2.911319 4.245368 5.282066 5.311285 4.313314 38 H 1.084556 2.133318 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604397 9.719746 9.744415 8.660257 7.392390 43 H 8.499673 9.715737 9.968808 9.065230 7.750999 31 32 33 34 35 31 C 0.000000 32 H 15.035608 0.000000 33 H 13.451335 4.168234 0.000000 34 H 10.077225 5.535124 6.123599 0.000000 35 H 9.982333 7.894445 7.019762 4.186018 0.000000 36 H 8.632465 6.869212 4.860576 3.972649 5.117557 37 H 6.624296 9.746872 9.768086 4.956042 7.481310 38 H 4.586826 11.772939 11.264018 6.845255 8.501719 39 H 2.673777 14.053723 13.154568 9.015602 9.904604 40 H 2.673985 13.224172 11.203531 8.584154 8.006919 41 H 4.600515 10.744656 8.888635 6.237862 6.164587 42 H 11.052900 5.194037 2.567932 4.798252 6.240314 43 H 11.330597 4.807526 3.518181 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614249 2.249137 0.000000 39 H 8.328850 4.697403 2.460372 0.000000 40 H 6.550584 6.333417 4.958905 4.301268 0.000000 41 H 4.134815 4.787089 4.295933 4.958190 2.483075 42 H 2.486738 7.484863 8.832354 10.686580 8.928401 43 H 3.237852 6.969145 8.527076 10.583033 9.506599 41 42 43 41 H 0.000000 42 H 6.577331 0.000000 43 H 7.126968 1.780559 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): 0.3272174 0.0637437 0.0618390 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 2865.8979000207 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000069 -0.000052 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2546. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2230 2145. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2546. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2518 1760. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 5 cycles NFock= 5 Conv=0.14D-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 0.000000028 -0.000000113 -0.000001011 2 9 -0.000000174 0.000001478 0.000000306 3 9 -0.000000073 0.000001359 0.000000844 4 8 -0.000000141 0.000000855 -0.000000892 5 1 -0.000000234 0.000001335 -0.000001133 6 7 -0.000000324 0.000002624 -0.000000170 7 7 -0.000000302 0.000002059 -0.000000828 8 7 -0.000000138 0.000001703 -0.000000394 9 7 0.000000070 -0.000000687 -0.000000043 10 7 0.000000490 -0.000003936 0.000000978 11 6 -0.000000314 0.000002563 -0.000000819 12 6 -0.000000271 0.000002226 0.000000059 13 6 -0.000000157 0.000001034 -0.000000308 14 6 -0.000000056 0.000000972 -0.000000383 15 6 -0.000000164 0.000000836 0.000000153 16 6 -0.000000114 0.000001089 0.000000019 17 6 -0.000000102 0.000001410 0.000000502 18 6 -0.000000069 0.000001250 0.000001092 19 6 -0.000000101 0.000001159 0.000001261 20 6 -0.000000120 0.000001289 0.000000799 21 6 0.000000004 0.000000227 0.000000014 22 6 -0.000000024 -0.000000232 -0.000000382 23 6 -0.000000017 -0.000000896 -0.000000889 24 6 0.000000143 -0.000001147 -0.000000355 25 6 0.000000173 -0.000001727 -0.000000040 26 6 0.000000188 -0.000002160 -0.000000344 27 6 0.000000324 -0.000002627 -0.000000129 28 6 0.000000332 -0.000002863 0.000000525 29 6 0.000000250 -0.000002484 0.000000905 30 6 0.000000225 -0.000001812 0.000000558 31 6 0.000000446 -0.000003468 0.000000582 32 1 -0.000000367 0.000002968 -0.000001014 33 1 -0.000000193 0.000001982 0.000000354 34 1 -0.000000137 0.000001047 -0.000000459 35 1 -0.000000056 0.000001160 0.000001470 36 1 0.000000030 0.000000067 0.000000268 37 1 0.000000068 -0.000001099 -0.000001229 38 1 0.000000202 -0.000002082 -0.000000880 39 1 0.000000338 -0.000003067 -0.000000412 40 1 0.000000342 -0.000002540 0.000001270 41 1 0.000000207 -0.000001511 0.000000795 42 1 -0.000000094 0.000000913 0.000000102 43 1 -0.000000117 0.000000843 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003936 RMS 0.000001146 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 0.000000028 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 29 119 DE= 7.73D-12 DEPred=-1.40D-11 R=-5.51D-01 Trust test=-5.51D-01 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00038 0.00212 0.00327 0.00645 0.00881 Eigenvalues --- 0.01176 0.01442 0.01578 0.01681 0.01791 Eigenvalues --- 0.01839 0.01896 0.01961 0.02082 0.02085 Eigenvalues --- 0.02119 0.02146 0.02152 0.02175 0.02183 Eigenvalues --- 0.02201 0.02208 0.02245 0.02279 0.02408 Eigenvalues --- 0.02523 0.02539 0.02578 0.02606 0.02844 Eigenvalues --- 0.03052 0.03665 0.04548 0.05308 0.05720 Eigenvalues --- 0.05874 0.05967 0.06714 0.06835 0.07513 Eigenvalues --- 0.08182 0.08435 0.09160 0.10423 0.12533 Eigenvalues --- 0.13039 0.14328 0.15299 0.15825 0.15921 Eigenvalues --- 0.15990 0.15999 0.16006 0.16013 0.16082 Eigenvalues --- 0.16436 0.17069 0.19230 0.20083 0.21009 Eigenvalues --- 0.22008 0.22279 0.22724 0.22887 0.23890 Eigenvalues --- 0.24042 0.24376 0.24555 0.24828 0.24988 Eigenvalues --- 0.25256 0.25947 0.26515 0.27781 0.28939 Eigenvalues --- 0.29817 0.30496 0.31000 0.32521 0.32958 Eigenvalues --- 0.33182 0.33516 0.34346 0.34581 0.34970 Eigenvalues --- 0.35045 0.35281 0.35298 0.35343 0.35418 Eigenvalues --- 0.35434 0.35480 0.35585 0.35737 0.35963 Eigenvalues --- 0.36148 0.36377 0.39492 0.40482 0.42512 Eigenvalues --- 0.42710 0.44653 0.45813 0.45995 0.46594 Eigenvalues --- 0.46869 0.47954 0.48162 0.49249 0.50250 Eigenvalues --- 0.51010 0.51927 0.52108 0.52531 0.53785 Eigenvalues --- 0.54820 0.56079 0.56949 0.58489 0.61323 Eigenvalues --- 0.64556 0.68263 1.29920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-9.51643083D-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: 0.48018 0.51982 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 -0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 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D91 0.00695 -0.00000 0.00000 -0.00000 0.00000 0.00695 D92 -3.12607 0.00000 0.00001 0.00000 0.00001 -3.12607 D93 3.13518 0.00000 -0.00000 0.00000 -0.00000 3.13518 D94 -0.00504 0.00000 -0.00000 0.00000 -0.00000 -0.00504 D95 -0.00548 0.00000 -0.00000 0.00000 -0.00000 -0.00548 D96 3.13749 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 -0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12956 -0.00000 -0.00001 -0.00000 -0.00001 3.12956 D100 -0.00785 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D103 3.13611 -0.00000 -0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 -0.00000 -0.00000 0.00000 -0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 0.00000 0.00277 D106 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 -0.00000 0.00000 -3.13959 D112 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.406781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618128 5.312588 7.284431 2 9 0 -1.114000 7.942127 3.832624 3 9 0 3.890592 9.618383 3.870325 4 8 0 3.106222 5.627731 4.901540 5 1 0 3.255440 5.388008 3.965261 6 7 0 5.272910 7.439831 0.955621 7 7 0 4.363247 6.039332 2.465097 8 7 0 4.956401 7.080647 3.087588 9 7 0 2.048749 7.544107 8.478210 10 7 0 -0.372935 9.400898 15.457659 11 6 0 4.576205 6.301032 1.187999 12 6 0 5.490156 7.904708 2.173831 13 6 0 4.935428 7.172740 4.539297 14 6 0 3.532498 6.929901 5.061229 15 6 0 2.417083 8.010127 4.922024 16 6 0 1.059372 7.519467 4.584769 17 6 0 0.115831 8.375078 4.148255 18 6 0 0.349401 9.805987 4.257560 19 6 0 1.638405 10.186030 4.202716 20 6 0 2.662345 9.349265 4.360356 21 6 0 3.065467 7.582005 6.293759 22 6 0 2.282568 6.923120 7.359868 23 6 0 0.985116 5.532053 8.862342 24 6 0 1.313419 6.768398 9.347573 25 6 0 0.950695 7.317983 10.667573 26 6 0 0.329361 6.523594 11.640420 27 6 0 -0.014663 7.054609 12.873217 28 6 0 0.265965 8.398117 13.149937 29 6 0 0.891196 9.200910 12.189863 30 6 0 1.229510 8.659363 10.958749 31 6 0 -0.087941 8.953644 14.428296 32 1 0 4.216064 5.648213 0.406194 33 1 0 6.011137 8.812959 2.439977 34 1 0 0.827465 6.468512 4.705281 35 1 0 -0.477389 10.443501 4.565411 36 1 0 3.693268 8.374093 6.689692 37 1 0 0.411234 4.748236 9.334514 38 1 0 0.117362 5.478759 11.441324 39 1 0 -0.494736 6.436558 13.623386 40 1 0 1.106748 10.240145 12.411409 41 1 0 1.713423 9.271412 10.207059 42 1 0 5.320188 8.149263 4.822491 43 1 0 5.578065 6.392564 4.956271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127765 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826996 4.930445 4.195706 0.000000 5 H 3.701806 5.062916 4.278844 0.977932 0.000000 6 N 7.611598 7.022967 3.892607 4.852682 4.163904 7 N 5.593730 5.957432 3.873974 2.772324 1.975336 8 N 5.646556 6.176326 2.861596 2.970614 2.555113 9 N 2.567143 5.634081 5.378440 4.193247 5.145054 10 N 9.353089 11.739617 12.348736 11.737673 12.702110 11 C 6.847899 6.485805 4.320851 4.050255 3.207992 12 C 6.915918 6.809396 2.893679 4.278804 3.812736 13 C 4.690459 6.138967 2.742330 2.421625 2.517369 14 C 3.350096 4.911620 2.962165 1.379442 1.911895 15 C 3.673692 3.695939 2.421526 2.480150 2.914403 16 C 3.531388 2.338355 3.596066 2.805104 3.122439 17 C 4.633718 1.341475 3.983952 4.130108 4.337421 18 C 5.564375 2.407507 3.567238 5.047039 5.296135 19 C 5.766092 3.570406 2.346286 4.839518 5.068748 20 C 5.092678 4.064397 1.349499 3.786783 4.024850 21 C 2.868184 4.863622 3.271192 2.399818 3.204936 22 C 1.743842 5.001649 4.693303 2.898243 3.850507 23 C 1.714255 5.959262 7.075318 4.494018 5.399678 24 C 2.543381 6.138783 6.690627 4.927725 5.886103 25 C 3.989076 7.167220 7.754832 6.383603 7.345587 26 C 4.701287 8.065804 9.090350 7.343435 8.292139 27 C 6.077431 9.150330 10.142782 8.678914 9.634460 28 C 6.764096 9.429981 10.036840 9.153041 10.117113 29 C 6.301646 8.686126 8.853552 8.413894 9.368669 30 C 4.985232 7.535789 7.631962 7.028700 7.982170 31 C 8.197730 10.693186 11.302272 10.584114 11.548466 32 H 7.360167 6.738846 5.279051 4.630367 3.695600 33 H 7.417537 7.312004 2.681662 4.964222 4.653025 34 H 2.934846 2.588892 4.472313 2.436834 2.758655 35 H 6.173374 2.683119 4.499247 6.012229 6.312860 36 H 3.746029 5.608855 3.088046 3.329357 4.065824 37 H 2.444980 6.542023 8.104420 5.261913 6.109639 38 H 4.422632 8.091771 9.417738 7.191958 8.108471 39 H 6.775681 9.925182 11.156940 9.470570 10.413580 40 H 7.129392 9.154680 9.004805 9.037168 9.974845 41 H 4.921699 7.098925 6.709296 6.585198 7.511237 42 H 5.273815 6.513180 2.260238 3.356490 3.552824 43 H 4.718875 6.960421 3.799046 2.588044 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616554 6.142316 0.000000 10 N 15.685358 14.231592 13.667627 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418377 12 C 1.321871 2.198724 1.341240 7.191559 14.597072 13 C 3.609427 2.431936 1.454778 4.897537 12.343177 14 C 4.488327 2.867605 2.438336 3.775516 11.377345 15 C 4.920705 3.702442 3.267602 3.605455 10.987177 16 C 5.561561 4.195165 4.197732 4.017258 11.127040 17 C 6.137024 5.131206 5.121688 4.814062 11.366345 18 C 6.382981 5.788919 5.479121 5.081120 11.230676 19 C 5.594181 5.257299 4.679318 5.042617 11.460176 20 C 4.696084 4.176211 3.468323 4.537822 11.505030 21 C 5.778298 4.326976 3.755865 2.409768 9.955303 22 C 7.086855 5.391576 5.042477 1.300380 8.874982 23 C 9.194619 7.252161 7.177536 2.308080 7.765982 24 C 9.303400 7.563165 7.249567 1.377761 6.863454 25 C 10.631011 8.975582 8.576607 2.459708 5.388456 26 C 11.808603 10.034606 9.740161 3.741298 4.831502 27 C 13.043616 11.336924 10.975914 4.879893 3.508956 28 C 13.217002 11.684066 11.179748 5.072738 2.596025 29 C 12.186428 10.799157 10.191802 4.226262 3.509488 30 C 10.858127 9.424808 8.850833 2.840426 4.833000 31 C 14.578866 13.092915 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570246 16.176778 33 H 2.152620 3.226325 2.129031 7.332856 14.510758 34 H 5.896218 4.207657 4.476578 4.108946 11.209526 35 H 7.424187 6.873120 6.558874 5.486152 10.942532 36 H 6.020605 4.873109 4.030343 2.567512 9.719340 37 H 10.054174 8.029585 8.069868 3.351359 7.730142 38 H 11.848015 9.945574 9.786074 4.095847 5.635114 39 H 13.955091 12.176420 11.879931 5.845409 3.488080 40 H 12.507348 11.277444 10.570520 4.860662 3.489044 41 H 10.080364 8.798061 8.124236 2.466767 5.651412 42 H 3.931694 3.305277 2.069824 4.942956 12.127862 43 H 4.146695 2.794012 2.086120 5.117244 12.439599 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060383 3.622118 1.516442 0.000000 15 C 4.639585 4.124010 2.681372 1.558979 0.000000 16 C 5.038923 5.058941 3.891799 2.586688 1.482521 17 C 5.741056 5.744821 4.982675 3.820428 2.455131 18 C 6.290691 5.863800 5.295754 4.364615 2.818145 19 C 5.728211 4.914956 4.479237 3.863549 2.420392 20 C 4.797753 3.855406 3.152172 2.664904 1.472724 21 C 5.476495 4.791352 2.596610 1.470540 1.576498 22 C 6.613601 6.176335 3.880154 2.616507 2.672594 23 C 8.507807 8.406013 6.081573 4.784516 4.870060 24 C 8.800162 8.378479 6.033404 4.829404 4.727097 25 C 10.200041 9.648555 7.311290 6.184449 5.969983 26 C 11.284428 10.870032 8.489004 7.328774 7.190634 27 C 12.577291 12.062444 9.693894 8.580504 8.369461 28 C 12.886578 12.165957 9.871603 8.846077 8.513307 29 C 11.959498 11.097364 8.888220 7.934191 7.521156 30 C 10.593850 9.792722 7.559976 6.563196 6.186590 31 C 14.286220 13.505086 11.233795 10.244270 9.875960 32 H 1.080321 3.136817 4.463654 4.876406 5.404413 33 H 3.152183 1.080358 2.873084 4.069462 4.440982 34 H 5.143187 5.496507 4.171192 2.767088 2.224958 35 H 7.355663 6.912070 6.324329 5.354476 3.798217 36 H 5.945233 4.882841 2.758697 2.182529 2.210378 37 H 9.280294 9.329209 7.024290 5.723890 5.842382 38 H 11.211070 10.983559 8.586112 7.380690 7.361917 39 H 13.430251 13.002565 10.608926 9.474837 9.309592 40 H 12.390266 11.378776 9.275662 8.418262 7.923437 41 H 9.917767 8.981333 6.849033 5.938962 5.478829 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900253 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732627 4.058229 3.631791 2.650238 22 C 3.090795 4.137316 4.655360 4.585753 3.876530 23 C 4.717304 5.573245 6.314639 6.618036 6.136129 24 C 4.828348 5.572122 6.005374 6.185093 5.775189 25 C 6.087111 6.657023 6.902173 7.105843 6.843745 26 C 7.162883 7.720500 8.079674 8.393239 8.150250 27 C 8.370664 8.825283 9.051639 9.365682 9.214153 28 C 8.646596 9.002963 9.003523 9.226753 9.159915 29 C 7.790571 8.121000 7.973776 8.082283 8.028709 30 C 6.477340 6.906803 6.855311 6.938435 6.787325 31 C 10.013402 10.298325 10.215754 10.443253 10.444329 32 H 5.561186 6.184717 6.860845 6.453657 5.634468 33 H 5.549165 6.153421 6.028679 4.910536 3.897421 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375733 3.700085 2.727558 37 H 5.537137 6.335497 7.166599 7.576998 7.139973 38 H 7.215554 7.847134 8.389590 8.767520 8.461552 39 H 9.234963 9.690652 9.989210 10.361363 10.210521 40 H 8.286171 8.528781 8.200447 8.226070 8.248213 41 H 5.925136 6.329677 6.127223 6.074066 5.923719 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098631 4.722051 3.021736 2.507079 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127726 4.132242 3.772893 2.485695 1.400650 31 C 8.831539 7.726902 6.621071 5.705511 4.230507 32 H 6.302923 7.329213 9.053118 9.467228 10.897094 33 H 5.004383 6.455931 8.790449 8.600213 9.774271 34 H 2.961719 3.061179 4.264148 4.677281 6.023762 35 H 4.871055 5.274413 6.687665 6.291459 7.003190 36 H 1.085495 2.131791 4.486834 3.912322 4.945767 37 H 4.931673 3.482993 1.080118 2.212501 2.944769 38 H 6.293838 4.840721 2.721578 2.734504 2.162378 39 H 8.228641 6.868902 5.067113 4.654258 3.406319 40 H 6.951830 6.156564 5.897186 4.634958 3.406515 41 H 4.471693 3.734287 4.039988 2.676527 2.147024 42 H 2.751395 4.143530 6.477888 6.199786 7.344963 43 H 3.084929 4.113279 6.090406 6.132862 7.408639 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919756 13.240229 13.622343 12.748775 11.372904 33 H 11.053141 12.175983 12.160688 11.019283 9.770212 34 H 6.953222 8.232124 8.680488 7.968000 6.638323 35 H 8.128485 8.984339 8.856086 7.845338 6.853571 36 H 6.264976 7.329786 7.313121 6.227930 4.937239 37 H 2.911323 4.245370 5.282063 5.311279 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604377 9.719726 9.744406 8.660260 7.392396 43 H 8.499642 9.715706 9.968792 9.065231 7.751004 31 32 33 34 35 31 C 0.000000 32 H 15.035613 0.000000 33 H 13.451332 4.168234 0.000000 34 H 10.077245 5.535128 6.123601 0.000000 35 H 9.982377 7.894452 7.019766 4.186019 0.000000 36 H 8.632462 6.869213 4.860577 3.972650 5.117558 37 H 6.624292 9.746875 9.768087 4.956046 7.481313 38 H 4.586826 11.772942 11.264001 6.845300 8.501799 39 H 2.673777 14.053728 13.154554 9.015643 9.904686 40 H 2.673985 13.224178 11.203542 8.584150 8.006906 41 H 4.600515 10.744660 8.888649 6.237846 6.164547 42 H 11.052890 5.194037 2.567932 4.798252 6.240314 43 H 11.330579 4.807525 3.518181 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614232 2.249150 0.000000 39 H 8.328836 4.697407 2.460373 0.000000 40 H 6.550594 6.333410 4.958905 4.301268 0.000000 41 H 4.134831 4.787082 4.295933 4.958191 2.483075 42 H 2.486737 7.484862 8.832324 10.686554 8.928412 43 H 3.237849 6.969144 8.527030 10.582992 9.506611 41 42 43 41 H 0.000000 42 H 6.577350 0.000000 43 H 7.126990 1.780559 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): 0.3272166 0.0637437 0.0618389 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 2865.8972756574 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000054 0.000036 -0.000025 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 920 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2011 1920. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000044 -0.000000227 -0.000001051 2 9 -0.000000047 0.000001491 0.000000376 3 9 -0.000000203 0.000001334 0.000000904 4 8 -0.000000177 0.000000813 -0.000000919 5 1 -0.000000218 0.000001356 -0.000001100 6 7 -0.000000350 0.000002675 -0.000000442 7 7 -0.000000134 0.000002175 -0.000000703 8 7 -0.000000327 0.000001499 -0.000000491 9 7 0.000000034 -0.000000722 0.000000034 10 7 0.000000462 -0.000003915 0.000000945 11 6 -0.000000289 0.000002688 -0.000000654 12 6 -0.000000290 0.000002062 0.000000181 13 6 -0.000000109 0.000001028 -0.000000445 14 6 0.000000017 0.000000956 -0.000000363 15 6 -0.000000115 0.000000827 0.000000205 16 6 -0.000000239 0.000001120 -0.000000051 17 6 -0.000000178 0.000001580 0.000000403 18 6 -0.000000229 0.000001078 0.000001155 19 6 -0.000000245 0.000001373 0.000001249 20 6 0.000000243 0.000001211 0.000000733 21 6 -0.000000004 0.000000231 0.000000024 22 6 -0.000000012 -0.000000179 -0.000000241 23 6 0.000000068 -0.000000886 -0.000000809 24 6 0.000000163 -0.000001097 -0.000000523 25 6 0.000000196 -0.000001683 -0.000000056 26 6 0.000000185 -0.000002189 -0.000000379 27 6 0.000000250 -0.000002824 -0.000000169 28 6 0.000000339 -0.000002884 0.000000430 29 6 0.000000371 -0.000002372 0.000000761 30 6 0.000000273 -0.000001870 0.000000512 31 6 0.000000403 -0.000003387 0.000000902 32 1 -0.000000384 0.000002979 -0.000001020 33 1 -0.000000169 0.000002047 0.000000356 34 1 -0.000000135 0.000000982 -0.000000432 35 1 0.000000029 0.000001114 0.000001444 36 1 0.000000003 0.000000086 0.000000253 37 1 0.000000081 -0.000001078 -0.000001265 38 1 0.000000160 -0.000002035 -0.000000888 39 1 0.000000285 -0.000003045 -0.000000404 40 1 0.000000362 -0.000002532 0.000001306 41 1 0.000000220 -0.000001544 0.000000835 42 1 -0.000000101 0.000000912 0.000000102 43 1 -0.000000146 0.000000854 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003915 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000055 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 29 120 DE= -2.36D-11 DEPred=-6.41D-12 R= 3.69D+00 Trust test= 3.69D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00046 0.00212 0.00337 0.00642 0.00858 Eigenvalues --- 0.01150 0.01424 0.01587 0.01679 0.01793 Eigenvalues --- 0.01840 0.01902 0.01960 0.02080 0.02084 Eigenvalues --- 0.02117 0.02146 0.02153 0.02183 0.02199 Eigenvalues --- 0.02202 0.02209 0.02251 0.02279 0.02408 Eigenvalues --- 0.02520 0.02530 0.02584 0.02614 0.02860 Eigenvalues --- 0.03075 0.03679 0.04571 0.05426 0.05721 Eigenvalues --- 0.05857 0.05956 0.06714 0.06845 0.07512 Eigenvalues --- 0.08268 0.08506 0.09172 0.10369 0.12569 Eigenvalues --- 0.12981 0.14629 0.14972 0.15825 0.15924 Eigenvalues --- 0.15990 0.15999 0.16005 0.16010 0.16079 Eigenvalues --- 0.16373 0.17079 0.19220 0.20460 0.20977 Eigenvalues --- 0.22003 0.22215 0.22773 0.22899 0.23891 Eigenvalues --- 0.24053 0.24367 0.24595 0.24864 0.24986 Eigenvalues --- 0.25212 0.25966 0.26548 0.27627 0.28949 Eigenvalues --- 0.29883 0.30754 0.31023 0.32197 0.32774 Eigenvalues --- 0.33317 0.33859 0.34370 0.34586 0.34972 Eigenvalues --- 0.35045 0.35284 0.35326 0.35356 0.35419 Eigenvalues --- 0.35436 0.35481 0.35608 0.35733 0.35965 Eigenvalues --- 0.36136 0.36407 0.39000 0.40534 0.42509 Eigenvalues --- 0.42735 0.44704 0.45832 0.46084 0.46660 Eigenvalues --- 0.46849 0.47966 0.48115 0.49130 0.50350 Eigenvalues --- 0.51220 0.51967 0.52124 0.52827 0.53941 Eigenvalues --- 0.54903 0.56132 0.56940 0.58504 0.61313 Eigenvalues --- 0.64571 0.69082 1.29935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-5.32424914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.20014 0.79986 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 -0.00000 2.04151 R17 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R18 2.86566 -0.00000 0.00000 -0.00000 0.00000 2.86566 R19 2.05436 0.00000 -0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 -0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 0.00000 -0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 -0.00000 0.00000 0.00000 2.78305 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 -0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 0.00000 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D91 0.00695 0.00000 -0.00000 -0.00000 -0.00000 0.00695 D92 -3.12607 -0.00000 -0.00001 0.00000 -0.00001 -3.12607 D93 3.13518 -0.00000 0.00000 0.00000 0.00000 3.13518 D94 -0.00504 -0.00000 0.00000 0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 0.00000 0.00000 0.00000 -0.00548 D96 3.13748 -0.00000 0.00000 -0.00000 0.00000 3.13749 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D99 3.12956 0.00000 0.00000 -0.00000 0.00000 3.12956 D100 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00785 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 -0.00000 0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 -0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 -0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.623300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618156 5.312577 7.284440 2 9 0 -1.114002 7.942110 3.832645 3 9 0 3.890584 9.618385 3.870322 4 8 0 3.106234 5.627729 4.901542 5 1 0 3.255448 5.388007 3.965262 6 7 0 5.272894 7.439840 0.955613 7 7 0 4.363245 6.039337 2.465093 8 7 0 4.956399 7.080653 3.087582 9 7 0 2.048756 7.544105 8.478211 10 7 0 -0.372956 9.400911 15.457646 11 6 0 4.576195 6.301038 1.187994 12 6 0 5.490145 7.904718 2.173822 13 6 0 4.935432 7.172747 4.539291 14 6 0 3.532505 6.929902 5.061229 15 6 0 2.417086 8.010123 4.922028 16 6 0 1.059374 7.519458 4.584779 17 6 0 0.115829 8.375066 4.148271 18 6 0 0.349393 9.805976 4.257575 19 6 0 1.638396 10.186023 4.202726 20 6 0 2.662340 9.349263 4.360359 21 6 0 3.065477 7.582004 6.293760 22 6 0 2.282582 6.923116 7.359871 23 6 0 0.985139 5.532044 8.862348 24 6 0 1.313430 6.768394 9.347575 25 6 0 0.950698 7.317983 10.667572 26 6 0 0.329322 6.523608 11.640403 27 6 0 -0.014707 7.054626 12.873197 28 6 0 0.265957 8.398124 13.149930 29 6 0 0.891227 9.200903 12.189872 30 6 0 1.229547 8.659353 10.958760 31 6 0 -0.087956 8.953654 14.428286 32 1 0 4.216052 5.648219 0.406191 33 1 0 6.011124 8.812970 2.439966 34 1 0 0.827473 6.468502 4.705292 35 1 0 -0.477397 10.443487 4.565431 36 1 0 3.693275 8.374094 6.689692 37 1 0 0.411266 4.748223 9.334524 38 1 0 0.117292 5.478781 11.441297 39 1 0 -0.494813 6.436585 13.623353 40 1 0 1.106806 10.240130 12.411427 41 1 0 1.713491 9.271392 10.207081 42 1 0 5.320189 8.149271 4.822483 43 1 0 5.578074 6.392573 4.956261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127770 0.000000 3 F 5.946436 5.277992 0.000000 4 O 2.826995 4.930446 4.195706 0.000000 5 H 3.701805 5.062916 4.278844 0.977932 0.000000 6 N 7.611597 7.022965 3.892604 4.852681 4.163904 7 N 5.593729 5.957431 3.873973 2.772324 1.975336 8 N 5.646554 6.176326 2.861595 2.970614 2.555114 9 N 2.567143 5.634069 5.378439 4.193247 5.145053 10 N 9.353090 11.739586 12.348730 11.737674 12.702110 11 C 6.847897 6.485803 4.320849 4.050255 3.207992 12 C 6.915917 6.809395 2.893677 4.278804 3.812736 13 C 4.690458 6.138968 2.742330 2.421625 2.517369 14 C 3.350095 4.911620 2.962165 1.379442 1.911895 15 C 3.673694 3.695939 2.421526 2.480150 2.914402 16 C 3.531392 2.338355 3.596066 2.805105 3.122439 17 C 4.633723 1.341475 3.983952 4.130109 4.337421 18 C 5.564378 2.407507 3.567238 5.047040 5.296135 19 C 5.766094 3.570406 2.346286 4.839518 5.068748 20 C 5.092680 4.064397 1.349499 3.786784 4.024851 21 C 2.868184 4.863621 3.271193 2.399817 3.204936 22 C 1.743842 5.001646 4.693303 2.898243 3.850506 23 C 1.714255 5.959256 7.075317 4.494017 5.399676 24 C 2.543381 6.138769 6.690625 4.927725 5.886102 25 C 3.989076 7.167200 7.754829 6.383604 7.345586 26 C 4.701287 8.065756 9.090346 7.343439 8.292140 27 C 6.077432 9.150282 10.142776 8.678917 9.634461 28 C 6.764097 9.429954 10.036836 9.153041 10.117113 29 C 6.301647 8.686124 8.853549 8.413892 9.368667 30 C 4.985233 7.535793 7.631960 7.028698 7.982167 31 C 8.197731 10.693157 11.302267 10.584114 11.548465 32 H 7.360165 6.738843 5.279049 4.630367 3.695600 33 H 7.417536 7.312003 2.681661 4.964222 4.653025 34 H 2.934851 2.588892 4.472313 2.436835 2.758654 35 H 6.173377 2.683119 4.499247 6.012229 6.312860 36 H 3.746028 5.608854 3.088047 3.329357 4.065824 37 H 2.444979 6.542020 8.104420 5.261911 6.109637 38 H 4.422632 8.091703 9.417734 7.191965 8.108475 39 H 6.775681 9.925118 11.156934 9.470575 10.413582 40 H 7.129393 9.154692 9.004802 9.037164 9.974842 41 H 4.921700 7.098954 6.709296 6.585193 7.511233 42 H 5.273814 6.513180 2.260238 3.356490 3.552824 43 H 4.718872 6.960421 3.799046 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616554 6.142317 0.000000 10 N 15.685355 14.231592 13.667630 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418374 12 C 1.321871 2.198724 1.341240 7.191559 14.597072 13 C 3.609427 2.431936 1.454778 4.897540 12.343183 14 C 4.488326 2.867605 2.438336 3.775517 11.377346 15 C 4.920702 3.702440 3.267601 3.605451 10.987168 16 C 5.561558 4.195163 4.197731 4.017250 11.127024 17 C 6.137022 5.131205 5.121688 4.814051 11.366320 18 C 6.382978 5.788918 5.479121 5.081108 11.230648 19 C 5.594179 5.257298 4.679318 5.042608 11.460155 20 C 4.696082 4.176209 3.468322 4.537816 11.505018 21 C 5.778297 4.326976 3.755865 2.409768 9.955302 22 C 7.086853 5.391575 5.042477 1.300380 8.874982 23 C 9.194618 7.252160 7.177536 2.308080 7.765983 24 C 9.303398 7.563165 7.249568 1.377761 6.863454 25 C 10.631010 8.975582 8.576608 2.459708 5.388456 26 C 11.808604 10.034609 9.740169 3.741300 4.831502 27 C 13.043616 11.336927 10.975921 4.879895 3.508956 28 C 13.217000 11.684066 11.179750 5.072738 2.596025 29 C 12.186423 10.799154 10.191799 4.226260 3.509488 30 C 10.858122 9.424805 8.850829 2.840423 4.833000 31 C 14.578863 13.092915 12.552498 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570243 16.176773 33 H 2.152620 3.226325 2.129031 7.332857 14.510760 34 H 5.896215 4.207655 4.476577 4.108938 11.209512 35 H 7.424185 6.873120 6.558874 5.486137 10.942496 36 H 6.020605 4.873109 4.030343 2.567514 9.719342 37 H 10.054172 8.029583 8.069866 3.351359 7.730145 38 H 11.848019 9.945581 9.786087 4.095851 5.635113 39 H 13.955093 12.176425 11.879942 5.845411 3.488081 40 H 12.507341 11.277439 10.570513 4.860659 3.489044 41 H 10.080357 8.798055 8.124227 2.466762 5.651412 42 H 3.931693 3.305277 2.069824 4.942960 12.127868 43 H 4.146696 2.794012 2.086120 5.117250 12.439611 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639583 4.124008 2.681372 1.558979 0.000000 16 C 5.038920 5.058939 3.891799 2.586688 1.482521 17 C 5.741053 5.744820 4.982675 3.820428 2.455131 18 C 6.290689 5.863799 5.295754 4.364615 2.818145 19 C 5.728209 4.914955 4.479237 3.863548 2.420392 20 C 4.797751 3.855404 3.152172 2.664904 1.472724 21 C 5.476494 4.791352 2.596611 1.470540 1.576498 22 C 6.613600 6.176335 3.880155 2.616507 2.672593 23 C 8.507805 8.406012 6.081574 4.784516 4.870059 24 C 8.800160 8.378479 6.033407 4.829404 4.727093 25 C 10.200039 9.648555 7.311294 6.184450 5.969977 26 C 11.284428 10.870038 8.489018 7.328778 7.190623 27 C 12.577290 12.062449 9.693906 8.580508 8.369449 28 C 12.886575 12.165958 9.871608 8.846078 8.513299 29 C 11.959494 11.097360 8.888217 7.934188 7.521154 30 C 10.593846 9.792717 7.559972 6.563193 6.186589 31 C 14.286217 13.505086 11.233801 10.244270 9.875952 32 H 1.080321 3.136817 4.463654 4.876405 5.404410 33 H 3.152182 1.080358 2.873084 4.069462 4.440981 34 H 5.143184 5.496505 4.171192 2.767089 2.224958 35 H 7.355661 6.912069 6.324329 5.354476 3.798217 36 H 5.945232 4.882841 2.758698 2.182529 2.210378 37 H 9.280291 9.329208 7.024290 5.723889 5.842382 38 H 11.211072 10.983570 8.586133 7.380698 7.361903 39 H 13.430251 13.002573 10.608944 9.474842 9.309578 40 H 12.390260 11.378769 9.275654 8.418257 7.923438 41 H 9.917762 8.981324 6.849020 5.938955 5.478835 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900254 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732626 4.058228 3.631791 2.650238 22 C 3.090793 4.137313 4.655356 4.585750 3.876529 23 C 4.717301 5.573240 6.314634 6.618032 6.136128 24 C 4.828340 5.572110 6.005362 6.185084 5.775185 25 C 6.087099 6.657006 6.902155 7.105830 6.843737 26 C 7.162858 7.720462 8.079635 8.393212 8.150235 27 C 8.370639 8.825245 9.051599 9.365654 9.214138 28 C 8.646582 9.002940 9.003498 9.226734 9.159905 29 C 7.790569 8.120997 7.973771 8.082278 8.028705 30 C 6.477342 6.906805 6.855312 6.938435 6.787324 31 C 10.013387 10.298301 10.215727 10.443232 10.444318 32 H 5.561182 6.184714 6.860842 6.453655 5.634465 33 H 5.549164 6.153420 6.028678 4.910535 3.897420 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375731 3.700083 2.727558 37 H 5.537135 6.335495 7.166596 7.576996 7.139973 38 H 7.215520 7.847082 8.389538 8.767485 8.461535 39 H 9.234931 9.690603 9.989158 10.361326 10.210502 40 H 8.286177 8.528790 8.200455 8.226074 8.248213 41 H 5.925152 6.329701 6.127248 6.074082 5.923726 42 H 4.313666 5.252706 5.269972 4.253007 2.952576 43 H 4.671886 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098634 4.722053 3.021735 2.507080 1.401264 27 C 7.283862 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267449 2.792432 29 C 6.489401 5.518432 4.953963 3.764838 2.422049 30 C 5.127723 4.132240 3.772895 2.485695 1.400650 31 C 8.831538 7.726902 6.621073 5.705512 4.230507 32 H 6.302922 7.329211 9.053115 9.467225 10.897091 33 H 5.004383 6.455931 8.790449 8.600214 9.774272 34 H 2.961719 3.061178 4.264145 4.677273 6.023752 35 H 4.871053 5.274409 6.687659 6.291444 7.003167 36 H 1.085495 2.131791 4.486835 3.912324 4.945769 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293844 4.840725 2.721575 2.734505 2.162378 39 H 8.228644 6.868904 5.067111 4.654258 3.406319 40 H 6.951825 6.156562 5.897189 4.634958 3.406515 41 H 4.471687 3.734284 4.039991 2.676527 2.147024 42 H 2.751396 4.143532 6.477889 6.199790 7.344968 43 H 3.084930 4.113281 6.090409 6.132868 7.408647 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919753 13.240224 13.622338 12.748771 11.372900 33 H 11.053149 12.175990 12.160690 11.019279 9.770207 34 H 6.953198 8.232101 8.680475 7.968000 6.638325 35 H 8.128437 8.984288 8.856054 7.845332 6.853572 36 H 6.264984 7.329793 7.313123 6.227926 4.937234 37 H 2.911321 4.245369 5.282065 5.311284 4.313313 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604393 9.719741 9.744412 8.660257 7.392391 43 H 8.499666 9.715729 9.968802 9.065228 7.750998 31 32 33 34 35 31 C 0.000000 32 H 15.035609 0.000000 33 H 13.451334 4.168234 0.000000 34 H 10.077232 5.535124 6.123600 0.000000 35 H 9.982343 7.894449 7.019765 4.186019 0.000000 36 H 8.632464 6.869212 4.860577 3.972650 5.117555 37 H 6.624295 9.746872 9.768086 4.956045 7.481310 38 H 4.586826 11.772940 11.264015 6.845266 8.501734 39 H 2.673777 14.053724 13.154565 9.015613 9.904621 40 H 2.673985 13.224173 11.203534 8.584156 8.006916 41 H 4.600515 10.744657 8.888638 6.237861 6.164577 42 H 11.052896 5.194037 2.567932 4.798252 6.240313 43 H 11.330590 4.807526 3.518181 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614246 2.249140 0.000000 39 H 8.328847 4.697404 2.460372 0.000000 40 H 6.550585 6.333416 4.958905 4.301268 0.000000 41 H 4.134818 4.787088 4.295933 4.958190 2.483075 42 H 2.486738 7.484863 8.832347 10.686574 8.928402 43 H 3.237850 6.969144 8.527065 10.583023 9.506599 41 42 43 41 H 0.000000 42 H 6.577335 0.000000 43 H 7.126971 1.780559 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): 0.3272172 0.0637437 0.0618389 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 2865.8977443251 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000042 -0.000028 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3273. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2750 1278. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3273. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2928 1772. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000016 -0.000000138 -0.000001057 2 9 -0.000000219 0.000001481 0.000000313 3 9 -0.000000119 0.000001374 0.000000854 4 8 -0.000000138 0.000000915 -0.000000965 5 1 -0.000000203 0.000001362 -0.000001072 6 7 -0.000000300 0.000002702 -0.000000163 7 7 -0.000000310 0.000001958 -0.000000875 8 7 -0.000000170 0.000001787 -0.000000378 9 7 0.000000079 -0.000000765 0.000000059 10 7 0.000000482 -0.000003919 0.000000988 11 6 -0.000000319 0.000002592 -0.000000752 12 6 -0.000000217 0.000002152 -0.000000062 13 6 -0.000000153 0.000001034 -0.000000278 14 6 -0.000000114 0.000000857 -0.000000387 15 6 -0.000000152 0.000000903 0.000000147 16 6 -0.000000066 0.000001086 0.000000060 17 6 -0.000000070 0.000001250 0.000000491 18 6 -0.000000048 0.000001344 0.000001103 19 6 0.000000018 0.000001182 0.000001234 20 6 -0.000000166 0.000001222 0.000000781 21 6 -0.000000047 0.000000279 -0.000000033 22 6 0.000000023 -0.000000255 -0.000000380 23 6 0.000000083 -0.000000818 -0.000000872 24 6 0.000000063 -0.000001095 -0.000000280 25 6 0.000000191 -0.000001726 -0.000000082 26 6 0.000000270 -0.000002124 -0.000000453 27 6 0.000000308 -0.000002763 -0.000000144 28 6 0.000000345 -0.000002874 0.000000445 29 6 0.000000312 -0.000002403 0.000000772 30 6 0.000000199 -0.000001918 0.000000532 31 6 0.000000395 -0.000003410 0.000000799 32 1 -0.000000369 0.000002979 -0.000001003 33 1 -0.000000220 0.000001971 0.000000368 34 1 -0.000000137 0.000001076 -0.000000457 35 1 -0.000000100 0.000001174 0.000001479 36 1 0.000000008 0.000000078 0.000000287 37 1 0.000000051 -0.000001098 -0.000001227 38 1 0.000000195 -0.000002068 -0.000000867 39 1 0.000000327 -0.000003071 -0.000000382 40 1 0.000000326 -0.000002523 0.000001287 41 1 0.000000188 -0.000001512 0.000000806 42 1 -0.000000094 0.000000900 0.000000097 43 1 -0.000000112 0.000000825 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003919 RMS 0.000001146 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 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 29 121 DE= -9.09D-13 DEPred=-2.62D-11 R= 3.47D-02 Trust test= 3.47D-02 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00037 0.00212 0.00341 0.00545 0.00866 Eigenvalues --- 0.01157 0.01403 0.01584 0.01664 0.01792 Eigenvalues --- 0.01839 0.01897 0.01959 0.02081 0.02085 Eigenvalues --- 0.02119 0.02146 0.02152 0.02183 0.02190 Eigenvalues --- 0.02200 0.02208 0.02247 0.02279 0.02402 Eigenvalues --- 0.02521 0.02531 0.02585 0.02615 0.02835 Eigenvalues --- 0.03074 0.03660 0.04498 0.05282 0.05712 Eigenvalues --- 0.05889 0.05931 0.06714 0.06838 0.07534 Eigenvalues --- 0.08197 0.08371 0.09155 0.10121 0.12425 Eigenvalues --- 0.13029 0.14045 0.15055 0.15826 0.15925 Eigenvalues --- 0.15990 0.16000 0.16006 0.16010 0.16081 Eigenvalues --- 0.16343 0.17049 0.19225 0.20061 0.20972 Eigenvalues --- 0.22011 0.22229 0.22722 0.22888 0.23907 Eigenvalues --- 0.24043 0.24366 0.24572 0.24834 0.24988 Eigenvalues --- 0.25185 0.25931 0.26523 0.27651 0.28956 Eigenvalues --- 0.29774 0.30429 0.30905 0.32363 0.32804 Eigenvalues --- 0.33291 0.33611 0.34356 0.34597 0.34973 Eigenvalues --- 0.35054 0.35279 0.35300 0.35352 0.35419 Eigenvalues --- 0.35433 0.35484 0.35579 0.35733 0.35965 Eigenvalues --- 0.36150 0.36445 0.39060 0.40532 0.42510 Eigenvalues --- 0.42745 0.44697 0.45823 0.46131 0.46577 Eigenvalues --- 0.46855 0.47958 0.48139 0.49116 0.50235 Eigenvalues --- 0.51083 0.51921 0.52118 0.52596 0.53837 Eigenvalues --- 0.54804 0.56120 0.56876 0.58492 0.61413 Eigenvalues --- 0.64585 0.68334 1.29950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.35356531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.65558 0.34442 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 -0.00000 0.00000 -0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 -0.00000 0.00000 2.06623 R21 2.94604 -0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 0.00000 0.00000 2.78305 R25 2.97915 0.00000 -0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 0.00000 2.74759 R29 2.54164 -0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 0.00000 0.00000 -0.00000 0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 -0.00000 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0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 0.00000 0.00061 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 0.000008 0.000004 NO Predicted change in Energy=-5.144150D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618148 5.312581 7.284437 2 9 0 -1.114001 7.942116 3.832640 3 9 0 3.890587 9.618384 3.870323 4 8 0 3.106230 5.627729 4.901541 5 1 0 3.255445 5.388008 3.965262 6 7 0 5.272898 7.439838 0.955615 7 7 0 4.363245 6.039335 2.465094 8 7 0 4.956400 7.080651 3.087583 9 7 0 2.048754 7.544106 8.478211 10 7 0 -0.372951 9.400907 15.457649 11 6 0 4.576197 6.301037 1.187995 12 6 0 5.490148 7.904714 2.173825 13 6 0 4.935431 7.172744 4.539292 14 6 0 3.532503 6.929901 5.061229 15 6 0 2.417085 8.010124 4.922027 16 6 0 1.059374 7.519461 4.584776 17 6 0 0.115830 8.375070 4.148267 18 6 0 0.349396 9.805980 4.257571 19 6 0 1.638399 10.186025 4.202724 20 6 0 2.662342 9.349263 4.360359 21 6 0 3.065475 7.582004 6.293760 22 6 0 2.282578 6.923117 7.359870 23 6 0 0.985132 5.532047 8.862346 24 6 0 1.313427 6.768396 9.347574 25 6 0 0.950697 7.317983 10.667572 26 6 0 0.329335 6.523603 11.640409 27 6 0 -0.014693 7.054620 12.873203 28 6 0 0.265959 8.398122 13.149931 29 6 0 0.891215 9.200905 12.189868 30 6 0 1.229533 8.659357 10.958756 31 6 0 -0.087952 8.953651 14.428289 32 1 0 4.216054 5.648218 0.406191 33 1 0 6.011128 8.812966 2.439969 34 1 0 0.827471 6.468505 4.705289 35 1 0 -0.477393 10.443492 4.565427 36 1 0 3.693274 8.374094 6.689692 37 1 0 0.411256 4.748227 9.334520 38 1 0 0.117316 5.478774 11.441306 39 1 0 -0.494787 6.436576 13.623364 40 1 0 1.106784 10.240136 12.411420 41 1 0 1.713467 9.271399 10.207073 42 1 0 5.320190 8.149268 4.822485 43 1 0 5.578071 6.392569 4.956264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127768 0.000000 3 F 5.946436 5.277992 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701804 5.062916 4.278843 0.977932 0.000000 6 N 7.611597 7.022965 3.892604 4.852682 4.163904 7 N 5.593729 5.957431 3.873973 2.772325 1.975336 8 N 5.646554 6.176326 2.861595 2.970614 2.555114 9 N 2.567143 5.634072 5.378439 4.193247 5.145053 10 N 9.353089 11.739594 12.348732 11.737674 12.702110 11 C 6.847898 6.485803 4.320849 4.050255 3.207993 12 C 6.915917 6.809395 2.893677 4.278804 3.812736 13 C 4.690458 6.138968 2.742330 2.421625 2.517369 14 C 3.350095 4.911620 2.962165 1.379442 1.911895 15 C 3.673693 3.695939 2.421526 2.480150 2.914402 16 C 3.531391 2.338355 3.596066 2.805104 3.122438 17 C 4.633721 1.341475 3.983952 4.130109 4.337420 18 C 5.564377 2.407507 3.567238 5.047040 5.296134 19 C 5.766093 3.570406 2.346286 4.839518 5.068747 20 C 5.092680 4.064397 1.349499 3.786784 4.024850 21 C 2.868184 4.863622 3.271192 2.399817 3.204936 22 C 1.743842 5.001646 4.693303 2.898243 3.850506 23 C 1.714255 5.959257 7.075317 4.494017 5.399676 24 C 2.543381 6.138773 6.690626 4.927725 5.886102 25 C 3.989076 7.167205 7.754830 6.383603 7.345586 26 C 4.701287 8.065771 9.090347 7.343437 8.292139 27 C 6.077432 9.150296 10.142778 8.678915 9.634460 28 C 6.764096 9.429960 10.036837 9.153041 10.117113 29 C 6.301647 8.686122 8.853550 8.413892 9.368667 30 C 4.985233 7.535789 7.631961 7.028699 7.982168 31 C 8.197730 10.693164 11.302269 10.584114 11.548465 32 H 7.360165 6.738843 5.279049 4.630367 3.695600 33 H 7.417536 7.312003 2.681661 4.964222 4.653025 34 H 2.934849 2.588892 4.472313 2.436835 2.758654 35 H 6.173375 2.683119 4.499247 6.012229 6.312859 36 H 3.746029 5.608854 3.088047 3.329357 4.065824 37 H 2.444979 6.542020 8.104420 5.261911 6.109637 38 H 4.422632 8.091724 9.417735 7.191962 8.108472 39 H 6.775681 9.925138 11.156936 9.470573 10.413581 40 H 7.129393 9.154685 9.004803 9.037165 9.974842 41 H 4.921700 7.098942 6.709296 6.585195 7.511234 42 H 5.273814 6.513181 2.260239 3.356490 3.552824 43 H 4.718873 6.960421 3.799046 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616554 6.142317 0.000000 10 N 15.685356 14.231592 13.667629 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191559 14.597072 13 C 3.609427 2.431936 1.454778 4.897540 12.343182 14 C 4.488326 2.867605 2.438336 3.775517 11.377346 15 C 4.920702 3.702441 3.267601 3.605452 10.987171 16 C 5.561559 4.195163 4.197731 4.017252 11.127028 17 C 6.137022 5.131205 5.121688 4.814054 11.366327 18 C 6.382978 5.788918 5.479121 5.081111 11.230655 19 C 5.594179 5.257298 4.679318 5.042610 11.460161 20 C 4.696082 4.176209 3.468322 4.537818 11.505022 21 C 5.778297 4.326976 3.755865 2.409768 9.955302 22 C 7.086854 5.391575 5.042477 1.300380 8.874982 23 C 9.194618 7.252160 7.177536 2.308080 7.765983 24 C 9.303399 7.563165 7.249568 1.377761 6.863454 25 C 10.631010 8.975582 8.576608 2.459708 5.388456 26 C 11.808603 10.034608 9.740166 3.741299 4.831502 27 C 13.043616 11.336926 10.975918 4.879894 3.508956 28 C 13.217000 11.684066 11.179750 5.072738 2.596025 29 C 12.186424 10.799155 10.191800 4.226261 3.509489 30 C 10.858124 9.424806 8.850831 2.840424 4.833000 31 C 14.578864 13.092915 12.552498 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176774 33 H 2.152619 3.226325 2.129031 7.332856 14.510760 34 H 5.896216 4.207655 4.476577 4.108940 11.209516 35 H 7.424185 6.873120 6.558874 5.486141 10.942505 36 H 6.020605 4.873109 4.030343 2.567513 9.719342 37 H 10.054172 8.029583 8.069867 3.351359 7.730144 38 H 11.848017 9.945578 9.786083 4.095849 5.635114 39 H 13.955092 12.176423 11.879938 5.845410 3.488081 40 H 12.507343 11.277441 10.570516 4.860660 3.489045 41 H 10.080359 8.798057 8.124231 2.466764 5.651412 42 H 3.931693 3.305277 2.069824 4.942959 12.127868 43 H 4.146696 2.794012 2.086120 5.117248 12.439609 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639583 4.124008 2.681372 1.558979 0.000000 16 C 5.038921 5.058939 3.891799 2.586688 1.482521 17 C 5.741054 5.744820 4.982675 3.820428 2.455131 18 C 6.290689 5.863799 5.295754 4.364615 2.818145 19 C 5.728209 4.914955 4.479237 3.863548 2.420392 20 C 4.797751 3.855404 3.152172 2.664904 1.472724 21 C 5.476494 4.791352 2.596611 1.470540 1.576498 22 C 6.613600 6.176335 3.880155 2.616507 2.672594 23 C 8.507805 8.406012 6.081574 4.784516 4.870059 24 C 8.800160 8.378479 6.033406 4.829404 4.727094 25 C 10.200039 9.648555 7.311293 6.184449 5.969978 26 C 11.284428 10.870036 8.489014 7.328777 7.190626 27 C 12.577290 12.062447 9.693903 8.580507 8.369453 28 C 12.886576 12.165958 9.871607 8.846078 8.513301 29 C 11.959496 11.097361 8.888219 7.934189 7.521154 30 C 10.593847 9.792719 7.559974 6.563194 6.186589 31 C 14.286218 13.505086 11.233800 10.244270 9.875954 32 H 1.080321 3.136817 4.463654 4.876405 5.404411 33 H 3.152182 1.080358 2.873084 4.069461 4.440981 34 H 5.143184 5.496505 4.171192 2.767089 2.224958 35 H 7.355661 6.912069 6.324329 5.354475 3.798217 36 H 5.945232 4.882841 2.758698 2.182529 2.210378 37 H 9.280292 9.329208 7.024290 5.723889 5.842381 38 H 11.211071 10.983566 8.586126 7.380695 7.361907 39 H 13.430251 13.002570 10.608938 9.474840 9.309582 40 H 12.390262 11.378771 9.275658 8.418259 7.923437 41 H 9.917764 8.981327 6.849025 5.938958 5.478833 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900254 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058228 3.631791 2.650238 22 C 3.090793 4.137314 4.655357 4.585751 3.876529 23 C 4.717301 5.573241 6.314635 6.618032 6.136128 24 C 4.828342 5.572113 6.005365 6.185086 5.775186 25 C 6.087102 6.657010 6.902159 7.105833 6.843739 26 C 7.162865 7.720473 8.079646 8.393220 8.150240 27 C 8.370646 8.825256 9.051611 9.365662 9.214143 28 C 8.646585 9.002946 9.003504 9.226739 9.159908 29 C 7.790568 8.120996 7.973770 8.082278 8.028706 30 C 6.477340 6.906802 6.855309 6.938434 6.787324 31 C 10.013391 10.298307 10.215734 10.443238 10.444321 32 H 5.561183 6.184714 6.860842 6.453655 5.634465 33 H 5.549164 6.153420 6.028679 4.910535 3.897420 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375731 3.700083 2.727557 37 H 5.537135 6.335495 7.166596 7.576996 7.139973 38 H 7.215530 7.847099 8.389554 8.767496 8.461540 39 H 9.234940 9.690618 9.989174 10.361337 10.210508 40 H 8.286174 8.528785 8.200450 8.226071 8.248212 41 H 5.925145 6.329691 6.127237 6.074075 5.923723 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671886 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098633 4.722052 3.021735 2.507080 1.401264 27 C 7.283861 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267448 2.792432 29 C 6.489402 5.518432 4.953962 3.764837 2.422049 30 C 5.127724 4.132241 3.772894 2.485695 1.400650 31 C 8.831538 7.726903 6.621072 5.705512 4.230507 32 H 6.302922 7.329212 9.053116 9.467226 10.897091 33 H 5.004383 6.455931 8.790449 8.600214 9.774272 34 H 2.961720 3.061178 4.264146 4.677275 6.023755 35 H 4.871053 5.274410 6.687660 6.291447 7.003173 36 H 1.085495 2.131791 4.486835 3.912324 4.945768 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293842 4.840724 2.721576 2.734505 2.162378 39 H 8.228643 6.868903 5.067112 4.654258 3.406319 40 H 6.951827 6.156563 5.897188 4.634958 3.406515 41 H 4.471689 3.734285 4.039990 2.676527 2.147024 42 H 2.751396 4.143532 6.477889 6.199790 7.344967 43 H 3.084930 4.113281 6.090408 6.132866 7.408645 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919753 13.240225 13.622339 12.748772 11.372901 33 H 11.053146 12.175988 12.160689 11.019280 9.770209 34 H 6.953205 8.232108 8.680478 7.967999 6.638323 35 H 8.128451 8.984303 8.856062 7.845331 6.853568 36 H 6.264981 7.329791 7.313122 6.227928 4.937236 37 H 2.911321 4.245369 5.282064 5.311282 4.313311 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604388 9.719737 9.744411 8.660259 7.392394 43 H 8.499658 9.715722 9.968800 9.065231 7.751001 31 32 33 34 35 31 C 0.000000 32 H 15.035610 0.000000 33 H 13.451334 4.168234 0.000000 34 H 10.077235 5.535125 6.123600 0.000000 35 H 9.982351 7.894450 7.019765 4.186019 0.000000 36 H 8.632464 6.869212 4.860577 3.972650 5.117555 37 H 6.624294 9.746873 9.768086 4.956044 7.481310 38 H 4.586826 11.772940 11.264010 6.845277 8.501754 39 H 2.673777 14.053725 13.154561 9.015622 9.904641 40 H 2.673985 13.224174 11.203537 8.584153 8.006909 41 H 4.600515 10.744658 8.888642 6.237855 6.164564 42 H 11.052895 5.194037 2.567932 4.798252 6.240313 43 H 11.330588 4.807526 3.518181 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614241 2.249143 0.000000 39 H 8.328844 4.697405 2.460372 0.000000 40 H 6.550589 6.333414 4.958905 4.301268 0.000000 41 H 4.134823 4.787086 4.295933 4.958191 2.483075 42 H 2.486738 7.484863 8.832340 10.686568 8.928407 43 H 3.237850 6.969144 8.527053 10.583013 9.506605 41 42 43 41 H 0.000000 42 H 6.577341 0.000000 43 H 7.126979 1.780559 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): 0.3272171 0.0637437 0.0618389 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 2865.8976640456 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000013 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2475. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2854 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2475. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3117 3026. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000022 -0.000000147 -0.000001009 2 9 -0.000000159 0.000001498 0.000000330 3 9 -0.000000118 0.000001380 0.000000856 4 8 -0.000000123 0.000000914 -0.000000981 5 1 -0.000000205 0.000001338 -0.000001068 6 7 -0.000000314 0.000002712 -0.000000219 7 7 -0.000000258 0.000002006 -0.000000850 8 7 -0.000000200 0.000001743 -0.000000354 9 7 0.000000073 -0.000000708 -0.000000073 10 7 0.000000469 -0.000003902 0.000000991 11 6 -0.000000332 0.000002591 -0.000000726 12 6 -0.000000224 0.000002120 -0.000000040 13 6 -0.000000134 0.000001040 -0.000000327 14 6 -0.000000126 0.000000840 -0.000000368 15 6 -0.000000097 0.000000913 0.000000161 16 6 -0.000000110 0.000001114 0.000000027 17 6 -0.000000118 0.000001294 0.000000481 18 6 -0.000000088 0.000001274 0.000001126 19 6 -0.000000069 0.000001298 0.000001218 20 6 -0.000000101 0.000001141 0.000000809 21 6 -0.000000041 0.000000267 -0.000000041 22 6 0.000000029 -0.000000213 -0.000000325 23 6 0.000000061 -0.000000908 -0.000000918 24 6 0.000000105 -0.000001130 -0.000000312 25 6 0.000000195 -0.000001716 -0.000000069 26 6 0.000000185 -0.000002160 -0.000000367 27 6 0.000000292 -0.000002591 -0.000000106 28 6 0.000000322 -0.000002834 0.000000527 29 6 0.000000269 -0.000002494 0.000000923 30 6 0.000000247 -0.000001836 0.000000581 31 6 0.000000468 -0.000003534 0.000000564 32 1 -0.000000376 0.000002978 -0.000001008 33 1 -0.000000209 0.000001994 0.000000376 34 1 -0.000000137 0.000001069 -0.000000457 35 1 -0.000000065 0.000001146 0.000001466 36 1 -0.000000001 0.000000069 0.000000288 37 1 0.000000060 -0.000001095 -0.000001220 38 1 0.000000165 -0.000002067 -0.000000892 39 1 0.000000304 -0.000003053 -0.000000432 40 1 0.000000362 -0.000002559 0.000001279 41 1 0.000000236 -0.000001526 0.000000798 42 1 -0.000000097 0.000000902 0.000000099 43 1 -0.000000121 0.000000831 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003902 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000033 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 29 122 DE= 2.59D-11 DEPred=-5.14D-12 R=-5.04D+00 Trust test=-5.04D+00 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00039 0.00212 0.00344 0.00583 0.00859 Eigenvalues --- 0.01147 0.01414 0.01588 0.01671 0.01792 Eigenvalues --- 0.01840 0.01898 0.01959 0.02079 0.02085 Eigenvalues --- 0.02117 0.02146 0.02153 0.02183 0.02193 Eigenvalues --- 0.02200 0.02209 0.02250 0.02280 0.02411 Eigenvalues --- 0.02518 0.02530 0.02587 0.02618 0.02850 Eigenvalues --- 0.03091 0.03666 0.04560 0.05372 0.05734 Eigenvalues --- 0.05871 0.05946 0.06715 0.06837 0.07527 Eigenvalues --- 0.08248 0.08458 0.09170 0.10225 0.12521 Eigenvalues --- 0.13023 0.14364 0.14942 0.15827 0.15923 Eigenvalues --- 0.15990 0.16000 0.16005 0.16010 0.16080 Eigenvalues --- 0.16352 0.17062 0.19219 0.20410 0.20978 Eigenvalues --- 0.22010 0.22216 0.22745 0.22897 0.23910 Eigenvalues --- 0.24050 0.24358 0.24574 0.24848 0.24987 Eigenvalues --- 0.25200 0.25950 0.26556 0.27616 0.28963 Eigenvalues --- 0.29854 0.30632 0.30972 0.32196 0.32888 Eigenvalues --- 0.33284 0.33749 0.34389 0.34583 0.34974 Eigenvalues --- 0.35047 0.35284 0.35310 0.35357 0.35419 Eigenvalues --- 0.35435 0.35485 0.35587 0.35730 0.35968 Eigenvalues --- 0.36144 0.36411 0.39016 0.40564 0.42509 Eigenvalues --- 0.42784 0.44805 0.45840 0.46231 0.46712 Eigenvalues --- 0.46832 0.47963 0.48162 0.49087 0.50350 Eigenvalues --- 0.51197 0.51947 0.52144 0.52779 0.53973 Eigenvalues --- 0.54929 0.56171 0.56959 0.58490 0.61425 Eigenvalues --- 0.64603 0.68904 1.29944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.89237141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.37903 0.62097 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 0.00000 2.74913 R13 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-0.00000 0.01647 D91 0.00695 0.00000 -0.00000 -0.00000 -0.00000 0.00695 D92 -3.12607 -0.00000 -0.00000 -0.00000 -0.00000 -3.12607 D93 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D94 -0.00504 -0.00000 0.00000 0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 0.00000 0.00000 0.00000 -0.00548 D96 3.13749 -0.00000 0.00000 -0.00000 0.00000 3.13749 D97 -0.00358 -0.00000 0.00000 -0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 0.00000 0.00000 -0.00000 0.00000 3.12956 D100 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 -0.00000 0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 -0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.225293D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618151 5.312580 7.284438 2 9 0 -1.114003 7.942111 3.832641 3 9 0 3.890584 9.618384 3.870321 4 8 0 3.106232 5.627730 4.901542 5 1 0 3.255447 5.388008 3.965262 6 7 0 5.272899 7.439838 0.955615 7 7 0 4.363247 6.039336 2.465094 8 7 0 4.956400 7.080652 3.087583 9 7 0 2.048754 7.544106 8.478211 10 7 0 -0.372950 9.400907 15.457649 11 6 0 4.576199 6.301037 1.187995 12 6 0 5.490148 7.904716 2.173824 13 6 0 4.935431 7.172746 4.539292 14 6 0 3.532503 6.929902 5.061229 15 6 0 2.417084 8.010123 4.922026 16 6 0 1.059373 7.519459 4.584777 17 6 0 0.115828 8.375067 4.148267 18 6 0 0.349393 9.805977 4.257571 19 6 0 1.638396 10.186024 4.202722 20 6 0 2.662339 9.349263 4.360357 21 6 0 3.065474 7.582005 6.293760 22 6 0 2.282579 6.923117 7.359870 23 6 0 0.985135 5.532046 8.862347 24 6 0 1.313427 6.768396 9.347575 25 6 0 0.950698 7.317983 10.667572 26 6 0 0.329327 6.523606 11.640405 27 6 0 -0.014701 7.054623 12.873200 28 6 0 0.265959 8.398122 13.149931 29 6 0 0.891224 9.200903 12.189872 30 6 0 1.229542 8.659354 10.958760 31 6 0 -0.087951 8.953651 14.428289 32 1 0 4.216057 5.648217 0.406192 33 1 0 6.011127 8.812968 2.439968 34 1 0 0.827471 6.468503 4.705290 35 1 0 -0.477397 10.443488 4.565426 36 1 0 3.693272 8.374095 6.689691 37 1 0 0.411260 4.748225 9.334522 38 1 0 0.117300 5.478778 11.441300 39 1 0 -0.494802 6.436581 13.623358 40 1 0 1.106800 10.240131 12.411426 41 1 0 1.713482 9.271395 10.207079 42 1 0 5.320188 8.149271 4.822485 43 1 0 5.578072 6.392573 4.956264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127768 0.000000 3 F 5.946436 5.277992 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701805 5.062917 4.278843 0.977932 0.000000 6 N 7.611597 7.022968 3.892604 4.852682 4.163904 7 N 5.593729 5.957433 3.873972 2.772324 1.975336 8 N 5.646554 6.176327 2.861595 2.970614 2.555114 9 N 2.567143 5.634071 5.378440 4.193247 5.145053 10 N 9.353089 11.739594 12.348733 11.737674 12.702110 11 C 6.847898 6.485805 4.320849 4.050255 3.207992 12 C 6.915917 6.809397 2.893677 4.278804 3.812736 13 C 4.690458 6.138968 2.742330 2.421625 2.517369 14 C 3.350095 4.911620 2.962165 1.379442 1.911895 15 C 3.673694 3.695939 2.421526 2.480150 2.914402 16 C 3.531391 2.338355 3.596066 2.805104 3.122439 17 C 4.633721 1.341475 3.983952 4.130109 4.337421 18 C 5.564377 2.407507 3.567238 5.047040 5.296135 19 C 5.766094 3.570406 2.346286 4.839518 5.068747 20 C 5.092680 4.064397 1.349499 3.786783 4.024850 21 C 2.868184 4.863621 3.271193 2.399818 3.204936 22 C 1.743842 5.001646 4.693304 2.898243 3.850506 23 C 1.714255 5.959256 7.075318 4.494017 5.399677 24 C 2.543381 6.138772 6.690626 4.927725 5.886102 25 C 3.989076 7.167204 7.754831 6.383603 7.345586 26 C 4.701287 8.065764 9.090347 7.343438 8.292140 27 C 6.077432 9.150290 10.142778 8.678916 9.634460 28 C 6.764097 9.429960 10.036838 9.153041 10.117113 29 C 6.301647 8.686127 8.853551 8.413892 9.368667 30 C 4.985233 7.535795 7.631962 7.028698 7.982168 31 C 8.197730 10.693163 11.302270 10.584114 11.548465 32 H 7.360166 6.738846 5.279049 4.630367 3.695600 33 H 7.417536 7.312004 2.681662 4.964222 4.653025 34 H 2.934849 2.588892 4.472313 2.436835 2.758655 35 H 6.173376 2.683119 4.499247 6.012229 6.312860 36 H 3.746029 5.608854 3.088047 3.329357 4.065824 37 H 2.444979 6.542020 8.104420 5.261912 6.109637 38 H 4.422632 8.091712 9.417735 7.191963 8.108474 39 H 6.775681 9.925128 11.156936 9.470574 10.413582 40 H 7.129393 9.154694 9.004805 9.037165 9.974842 41 H 4.921700 7.098953 6.709298 6.585194 7.511234 42 H 5.273814 6.513181 2.260239 3.356490 3.552824 43 H 4.718872 6.960421 3.799046 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616554 6.142317 0.000000 10 N 15.685356 14.231592 13.667629 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418375 12 C 1.321871 2.198724 1.341240 7.191559 14.597072 13 C 3.609427 2.431936 1.454778 4.897539 12.343182 14 C 4.488327 2.867605 2.438336 3.775517 11.377346 15 C 4.920703 3.702441 3.267602 3.605452 10.987171 16 C 5.561560 4.195164 4.197732 4.017252 11.127028 17 C 6.137024 5.131206 5.121689 4.814053 11.366326 18 C 6.382980 5.788919 5.479122 5.081111 11.230655 19 C 5.594181 5.257298 4.679318 5.042611 11.460161 20 C 4.696083 4.176210 3.468322 4.537818 11.505022 21 C 5.778298 4.326976 3.755865 2.409768 9.955302 22 C 7.086854 5.391575 5.042477 1.300380 8.874982 23 C 9.194618 7.252161 7.177536 2.308080 7.765983 24 C 9.303399 7.563165 7.249568 1.377761 6.863454 25 C 10.631011 8.975582 8.576608 2.459708 5.388456 26 C 11.808604 10.034608 9.740168 3.741300 4.831502 27 C 13.043617 11.336927 10.975919 4.879894 3.508956 28 C 13.217001 11.684066 11.179750 5.072738 2.596025 29 C 12.186425 10.799155 10.191799 4.226260 3.509489 30 C 10.858124 9.424805 8.850829 2.840424 4.833000 31 C 14.578864 13.092915 12.552498 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176775 33 H 2.152619 3.226325 2.129031 7.332857 14.510759 34 H 5.896218 4.207656 4.476578 4.108940 11.209516 35 H 7.424187 6.873120 6.558874 5.486140 10.942505 36 H 6.020605 4.873109 4.030343 2.567513 9.719341 37 H 10.054173 8.029583 8.069867 3.351359 7.730144 38 H 11.848018 9.945580 9.786085 4.095850 5.635113 39 H 13.955093 12.176424 11.879940 5.845411 3.488081 40 H 12.507343 11.277440 10.570514 4.860660 3.489044 41 H 10.080359 8.798056 8.124228 2.466763 5.651412 42 H 3.931693 3.305277 2.069824 4.942959 12.127867 43 H 4.146696 2.794012 2.086120 5.117248 12.439608 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060383 3.622118 1.516442 0.000000 15 C 4.639584 4.124009 2.681372 1.558979 0.000000 16 C 5.038922 5.058941 3.891799 2.586688 1.482521 17 C 5.741056 5.744821 4.982675 3.820428 2.455131 18 C 6.290690 5.863801 5.295754 4.364615 2.818145 19 C 5.728210 4.914956 4.479237 3.863548 2.420392 20 C 4.797752 3.855405 3.152172 2.664904 1.472724 21 C 5.476495 4.791352 2.596610 1.470540 1.576498 22 C 6.613601 6.176335 3.880155 2.616507 2.672594 23 C 8.507806 8.406013 6.081574 4.784516 4.870059 24 C 8.800161 8.378479 6.033406 4.829404 4.727095 25 C 10.200040 9.648556 7.311293 6.184449 5.969979 26 C 11.284429 10.870037 8.489016 7.328778 7.190625 27 C 12.577291 12.062448 9.693904 8.580507 8.369452 28 C 12.886576 12.165958 9.871607 8.846078 8.513302 29 C 11.959496 11.097361 8.888217 7.934189 7.521156 30 C 10.593847 9.792718 7.559972 6.563193 6.186591 31 C 14.286218 13.505087 11.233799 10.244270 9.875954 32 H 1.080321 3.136817 4.463654 4.876406 5.404412 33 H 3.152183 1.080358 2.873084 4.069462 4.440982 34 H 5.143186 5.496506 4.171192 2.767089 2.224958 35 H 7.355663 6.912070 6.324329 5.354475 3.798217 36 H 5.945233 4.882841 2.758698 2.182529 2.210378 37 H 9.280292 9.329208 7.024290 5.723889 5.842382 38 H 11.211072 10.983568 8.586130 7.380697 7.361905 39 H 13.430252 13.002572 10.608941 9.474841 9.309580 40 H 12.390262 11.378770 9.275654 8.418258 7.923439 41 H 9.917764 8.981325 6.849021 5.938957 5.478836 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900253 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732626 4.058228 3.631791 2.650238 22 C 3.090793 4.137313 4.655357 4.585751 3.876529 23 C 4.717301 5.573240 6.314635 6.618033 6.136128 24 C 4.828342 5.572112 6.005364 6.185086 5.775186 25 C 6.087101 6.657009 6.902159 7.105833 6.843740 26 C 7.162862 7.720468 8.079642 8.393217 8.150238 27 C 8.370643 8.825251 9.051606 9.365659 9.214141 28 C 8.646585 9.002946 9.003504 9.226740 9.159908 29 C 7.790571 8.121000 7.973775 8.082282 8.028708 30 C 6.477343 6.906807 6.855314 6.938438 6.787326 31 C 10.013390 10.298307 10.215734 10.443238 10.444321 32 H 5.561184 6.184717 6.860844 6.453656 5.634466 33 H 5.549165 6.153422 6.028680 4.910536 3.897421 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375731 3.700083 2.727558 37 H 5.537135 6.335495 7.166597 7.576996 7.139973 38 H 7.215524 7.847090 8.389546 8.767491 8.461538 39 H 9.234936 9.690611 9.989167 10.361333 10.210506 40 H 8.286178 8.528792 8.200458 8.226077 8.248216 41 H 5.925152 6.329700 6.127248 6.074083 5.923728 42 H 4.313666 5.252706 5.269972 4.253007 2.952576 43 H 4.671886 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098634 4.722053 3.021735 2.507080 1.401264 27 C 7.283862 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267449 2.792432 29 C 6.489401 5.518432 4.953963 3.764837 2.422049 30 C 5.127724 4.132240 3.772895 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302923 7.329212 9.053116 9.467227 10.897092 33 H 5.004383 6.455931 8.790449 8.600214 9.774272 34 H 2.961719 3.061178 4.264145 4.677274 6.023754 35 H 4.871053 5.274410 6.687659 6.291447 7.003172 36 H 1.085495 2.131791 4.486835 3.912324 4.945768 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293843 4.840724 2.721575 2.734505 2.162378 39 H 8.228644 6.868904 5.067111 4.654258 3.406319 40 H 6.951826 6.156562 5.897188 4.634958 3.406515 41 H 4.471688 3.734284 4.039991 2.676527 2.147024 42 H 2.751395 4.143531 6.477889 6.199789 7.344967 43 H 3.084930 4.113281 6.090408 6.132866 7.408645 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919754 13.240226 13.622340 12.748773 11.372902 33 H 11.053148 12.175989 12.160689 11.019279 9.770208 34 H 6.953202 8.232105 8.680478 7.968001 6.638326 35 H 8.128445 8.984297 8.856062 7.845337 6.853575 36 H 6.264983 7.329792 7.313122 6.227926 4.937234 37 H 2.911321 4.245369 5.282065 5.311283 4.313312 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604390 9.719738 9.744410 8.660257 7.392391 43 H 8.499661 9.715724 9.968799 9.065227 7.750998 31 32 33 34 35 31 C 0.000000 32 H 15.035611 0.000000 33 H 13.451334 4.168234 0.000000 34 H 10.077235 5.535126 6.123601 0.000000 35 H 9.982351 7.894452 7.019766 4.186019 0.000000 36 H 8.632464 6.869213 4.860577 3.972650 5.117555 37 H 6.624295 9.746873 9.768086 4.956044 7.481310 38 H 4.586826 11.772940 11.264013 6.845271 8.501744 39 H 2.673777 14.053725 13.154563 9.015618 9.904632 40 H 2.673985 13.224175 11.203535 8.584157 8.006919 41 H 4.600515 10.744659 8.888640 6.237861 6.164576 42 H 11.052895 5.194037 2.567932 4.798252 6.240313 43 H 11.330587 4.807526 3.518180 4.757831 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614244 2.249141 0.000000 39 H 8.328845 4.697404 2.460372 0.000000 40 H 6.550586 6.333415 4.958905 4.301268 0.000000 41 H 4.134820 4.787087 4.295933 4.958190 2.483075 42 H 2.486737 7.484862 8.832343 10.686571 8.928403 43 H 3.237850 6.969144 8.527059 10.583017 9.506599 41 42 43 41 H 0.000000 42 H 6.577336 0.000000 43 H 7.126972 1.780559 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): 0.3272170 0.0637437 0.0618389 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 2865.8976203872 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000006 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 558. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1794 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 558. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2153 395. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 2 cycles NFock= 2 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 -0.000000031 -0.000000129 -0.000001017 2 9 -0.000000143 0.000001501 0.000000332 3 9 -0.000000116 0.000001369 0.000000860 4 8 -0.000000140 0.000000885 -0.000000948 5 1 -0.000000211 0.000001345 -0.000001078 6 7 -0.000000316 0.000002703 -0.000000256 7 7 -0.000000248 0.000002032 -0.000000811 8 7 -0.000000209 0.000001683 -0.000000409 9 7 0.000000120 -0.000000679 -0.000000041 10 7 0.000000461 -0.000003900 0.000001014 11 6 -0.000000321 0.000002627 -0.000000714 12 6 -0.000000242 0.000002120 0.000000010 13 6 -0.000000126 0.000001040 -0.000000340 14 6 -0.000000086 0.000000863 -0.000000373 15 6 -0.000000128 0.000000911 0.000000180 16 6 -0.000000126 0.000001113 0.000000014 17 6 -0.000000103 0.000001358 0.000000462 18 6 -0.000000136 0.000001249 0.000001128 19 6 -0.000000121 0.000001290 0.000001241 20 6 -0.000000029 0.000001155 0.000000801 21 6 -0.000000027 0.000000254 -0.000000024 22 6 0.000000002 -0.000000238 -0.000000327 23 6 0.000000031 -0.000000937 -0.000000909 24 6 0.000000128 -0.000001144 -0.000000378 25 6 0.000000194 -0.000001713 -0.000000074 26 6 0.000000202 -0.000002218 -0.000000294 27 6 0.000000367 -0.000002534 -0.000000059 28 6 0.000000301 -0.000002803 0.000000597 29 6 0.000000168 -0.000002522 0.000000963 30 6 0.000000211 -0.000001755 0.000000568 31 6 0.000000513 -0.000003587 0.000000415 32 1 -0.000000381 0.000002975 -0.000001007 33 1 -0.000000195 0.000001999 0.000000369 34 1 -0.000000141 0.000001052 -0.000000452 35 1 -0.000000041 0.000001134 0.000001452 36 1 0.000000001 0.000000067 0.000000276 37 1 0.000000059 -0.000001087 -0.000001234 38 1 0.000000222 -0.000002082 -0.000000880 39 1 0.000000367 -0.000003074 -0.000000428 40 1 0.000000313 -0.000002551 0.000001238 41 1 0.000000183 -0.000001514 0.000000768 42 1 -0.000000095 0.000000902 0.000000093 43 1 -0.000000131 0.000000840 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003900 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000051 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 29 123 DE= -2.05D-11 DEPred=-5.23D-12 R= 3.92D+00 Trust test= 3.92D+00 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00036 0.00212 0.00348 0.00517 0.00867 Eigenvalues --- 0.01163 0.01398 0.01585 0.01661 0.01792 Eigenvalues --- 0.01840 0.01898 0.01959 0.02079 0.02085 Eigenvalues --- 0.02117 0.02146 0.02152 0.02183 0.02195 Eigenvalues --- 0.02200 0.02208 0.02248 0.02278 0.02403 Eigenvalues --- 0.02516 0.02529 0.02585 0.02616 0.02840 Eigenvalues --- 0.03084 0.03655 0.04495 0.05319 0.05688 Eigenvalues --- 0.05903 0.05925 0.06714 0.06844 0.07525 Eigenvalues --- 0.08231 0.08361 0.09161 0.10061 0.12396 Eigenvalues --- 0.13059 0.14063 0.15045 0.15827 0.15925 Eigenvalues --- 0.15990 0.16000 0.16004 0.16010 0.16074 Eigenvalues --- 0.16337 0.17041 0.19213 0.20034 0.20985 Eigenvalues --- 0.22011 0.22232 0.22731 0.22894 0.23911 Eigenvalues --- 0.24047 0.24341 0.24570 0.24840 0.24988 Eigenvalues --- 0.25161 0.25933 0.26513 0.27635 0.28980 Eigenvalues --- 0.29805 0.30437 0.30863 0.32359 0.32804 Eigenvalues --- 0.33322 0.33833 0.34381 0.34626 0.34974 Eigenvalues --- 0.35062 0.35278 0.35311 0.35358 0.35421 Eigenvalues --- 0.35434 0.35489 0.35578 0.35732 0.35968 Eigenvalues --- 0.36153 0.36583 0.39127 0.40533 0.42509 Eigenvalues --- 0.42728 0.44742 0.45804 0.46069 0.46490 Eigenvalues --- 0.46794 0.47963 0.48170 0.49063 0.50305 Eigenvalues --- 0.51004 0.51928 0.52143 0.52695 0.53770 Eigenvalues --- 0.54667 0.56107 0.56897 0.58486 0.61523 Eigenvalues --- 0.64579 0.68589 1.29960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-6.48635394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.40890 0.59110 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 -0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 -0.00000 0.00000 0.00000 2.60359 R15 2.18821 0.00000 -0.00000 0.00000 0.00000 2.18821 R16 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R18 2.86566 -0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 0.00000 -0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 -0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 0.00000 0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 0.00000 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-0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.740604D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618153 5.312578 7.284439 2 9 0 -1.114000 7.942115 3.832642 3 9 0 3.890588 9.618384 3.870325 4 8 0 3.106232 5.627729 4.901542 5 1 0 3.255444 5.388007 3.965261 6 7 0 5.272894 7.439841 0.955614 7 7 0 4.363243 6.039337 2.465092 8 7 0 4.956399 7.080651 3.087582 9 7 0 2.048755 7.544105 8.478211 10 7 0 -0.372956 9.400910 15.457646 11 6 0 4.576192 6.301040 1.187994 12 6 0 5.490146 7.904716 2.173824 13 6 0 4.935432 7.172743 4.539291 14 6 0 3.532505 6.929900 5.061229 15 6 0 2.417086 8.010123 4.922028 16 6 0 1.059375 7.519460 4.584778 17 6 0 0.115831 8.375069 4.148269 18 6 0 0.349397 9.805979 4.257573 19 6 0 1.638400 10.186025 4.202726 20 6 0 2.662343 9.349263 4.360360 21 6 0 3.065477 7.582003 6.293761 22 6 0 2.282581 6.923115 7.359871 23 6 0 0.985136 5.532045 8.862348 24 6 0 1.313429 6.768394 9.347575 25 6 0 0.950698 7.317983 10.667572 26 6 0 0.329333 6.523604 11.640408 27 6 0 -0.014697 7.054622 12.873201 28 6 0 0.265956 8.398123 13.149930 29 6 0 0.891216 9.200905 12.189868 30 6 0 1.229536 8.659356 10.958756 31 6 0 -0.087956 8.953653 14.428286 32 1 0 4.216048 5.648222 0.406190 33 1 0 6.011127 8.812966 2.439968 34 1 0 0.827472 6.468504 4.705291 35 1 0 -0.477392 10.443491 4.565429 36 1 0 3.693276 8.374093 6.689692 37 1 0 0.411261 4.748224 9.334522 38 1 0 0.117311 5.478775 11.441305 39 1 0 -0.494794 6.436579 13.623361 40 1 0 1.106787 10.240135 12.411420 41 1 0 1.713472 9.271398 10.207074 42 1 0 5.320191 8.149267 4.822484 43 1 0 5.578072 6.392568 4.956261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127770 0.000000 3 F 5.946436 5.277992 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701804 5.062914 4.278844 0.977932 0.000000 6 N 7.611597 7.022962 3.892603 4.852682 4.163904 7 N 5.593729 5.957428 3.873972 2.772325 1.975337 8 N 5.646554 6.176324 2.861595 2.970614 2.555114 9 N 2.567143 5.634070 5.378438 4.193247 5.145053 10 N 9.353089 11.739589 12.348729 11.737674 12.702109 11 C 6.847898 6.485799 4.320848 4.050256 3.207993 12 C 6.915917 6.809393 2.893676 4.278804 3.812737 13 C 4.690457 6.138967 2.742330 2.421625 2.517370 14 C 3.350095 4.911620 2.962164 1.379442 1.911895 15 C 3.673694 3.695938 2.421526 2.480150 2.914401 16 C 3.531393 2.338355 3.596066 2.805105 3.122437 17 C 4.633723 1.341475 3.983952 4.130109 4.337419 18 C 5.564379 2.407507 3.567238 5.047040 5.296134 19 C 5.766095 3.570406 2.346286 4.839518 5.068746 20 C 5.092680 4.064397 1.349499 3.786784 4.024850 21 C 2.868184 4.863622 3.271192 2.399817 3.204936 22 C 1.743842 5.001647 4.693303 2.898243 3.850506 23 C 1.714255 5.959258 7.075317 4.494017 5.399676 24 C 2.543381 6.138771 6.690624 4.927725 5.886102 25 C 3.989076 7.167202 7.754828 6.383603 7.345586 26 C 4.701287 8.065766 9.090346 7.343438 8.292140 27 C 6.077432 9.150291 10.142776 8.678916 9.634460 28 C 6.764097 9.429956 10.036835 9.153041 10.117113 29 C 6.301647 8.686119 8.853548 8.413892 9.368667 30 C 4.985233 7.535788 7.631959 7.028699 7.982167 31 C 8.197730 10.693159 11.302266 10.584114 11.548465 32 H 7.360165 6.738838 5.279048 4.630367 3.695600 33 H 7.417536 7.312002 2.681661 4.964222 4.653026 34 H 2.934851 2.588892 4.472314 2.436835 2.758653 35 H 6.173378 2.683119 4.499247 6.012229 6.312859 36 H 3.746028 5.608854 3.088045 3.329357 4.065824 37 H 2.444979 6.542021 8.104420 5.261911 6.109637 38 H 4.422632 8.091719 9.417734 7.191963 8.108473 39 H 6.775681 9.925131 11.156934 9.470573 10.413581 40 H 7.129393 9.154683 9.004800 9.037165 9.974842 41 H 4.921700 7.098942 6.709294 6.585194 7.511233 42 H 5.273814 6.513181 2.260238 3.356490 3.552825 43 H 4.718872 6.960421 3.799046 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185072 6.616553 6.142317 0.000000 10 N 15.685354 14.231592 13.667629 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815396 15.418373 12 C 1.321871 2.198724 1.341240 7.191559 14.597072 13 C 3.609427 2.431936 1.454778 4.897540 12.343183 14 C 4.488326 2.867605 2.438336 3.775517 11.377346 15 C 4.920701 3.702439 3.267601 3.605451 10.987168 16 C 5.561557 4.195161 4.197731 4.017251 11.127025 17 C 6.137019 5.131203 5.121687 4.814052 11.366322 18 C 6.382975 5.788915 5.479120 5.081110 11.230650 19 C 5.594176 5.257296 4.679317 5.042609 11.460156 20 C 4.696080 4.176208 3.468321 4.537817 11.505019 21 C 5.778296 4.326976 3.755864 2.409768 9.955302 22 C 7.086853 5.391575 5.042477 1.300380 8.874982 23 C 9.194618 7.252160 7.177536 2.308080 7.765983 24 C 9.303398 7.563165 7.249568 1.377761 6.863454 25 C 10.631009 8.975582 8.576608 2.459708 5.388455 26 C 11.808603 10.034608 9.740168 3.741300 4.831501 27 C 13.043615 11.336926 10.975919 4.879894 3.508956 28 C 13.216999 11.684065 11.179750 5.072738 2.596025 29 C 12.186423 10.799155 10.191800 4.226261 3.509488 30 C 10.858122 9.424805 8.850830 2.840424 4.833000 31 C 14.578862 13.092915 12.552498 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570243 16.176772 33 H 2.152619 3.226325 2.129031 7.332856 14.510759 34 H 5.896215 4.207654 4.476577 4.108939 11.209513 35 H 7.424181 6.873117 6.558872 5.486139 10.942499 36 H 6.020604 4.873109 4.030343 2.567514 9.719342 37 H 10.054172 8.029583 8.069867 3.351359 7.730144 38 H 11.848017 9.945580 9.786084 4.095850 5.635113 39 H 13.955091 12.176423 11.879940 5.845411 3.488080 40 H 12.507341 11.277440 10.570516 4.860660 3.489044 41 H 10.080357 8.798056 8.124230 2.466764 5.651412 42 H 3.931693 3.305277 2.069824 4.942960 12.127868 43 H 4.146697 2.794013 2.086120 5.117250 12.439612 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639581 4.124007 2.681372 1.558979 0.000000 16 C 5.038918 5.058938 3.891799 2.586688 1.482521 17 C 5.741050 5.744818 4.982674 3.820428 2.455131 18 C 6.290685 5.863797 5.295754 4.364615 2.818145 19 C 5.728206 4.914953 4.479237 3.863548 2.420392 20 C 4.797749 3.855403 3.152172 2.664904 1.472724 21 C 5.476494 4.791351 2.596611 1.470540 1.576499 22 C 6.613600 6.176334 3.880155 2.616507 2.672593 23 C 8.507805 8.406012 6.081574 4.784516 4.870059 24 C 8.800160 8.378479 6.033407 4.829404 4.727094 25 C 10.200039 9.648555 7.311294 6.184450 5.969977 26 C 11.284428 10.870036 8.489016 7.328777 7.190624 27 C 12.577290 12.062448 9.693904 8.580507 8.369451 28 C 12.886575 12.165957 9.871608 8.846078 8.513300 29 C 11.959494 11.097360 8.888219 7.934189 7.521153 30 C 10.593846 9.792718 7.559975 6.563194 6.186588 31 C 14.286216 13.505086 11.233801 10.244270 9.875952 32 H 1.080321 3.136817 4.463654 4.876405 5.404409 33 H 3.152182 1.080358 2.873084 4.069461 4.440981 34 H 5.143183 5.496505 4.171192 2.767089 2.224958 35 H 7.355657 6.912067 6.324329 5.354476 3.798217 36 H 5.945232 4.882840 2.758698 2.182529 2.210378 37 H 9.280292 9.329208 7.024290 5.723889 5.842382 38 H 11.211071 10.983567 8.586128 7.380696 7.361906 39 H 13.430251 13.002571 10.608940 9.474841 9.309580 40 H 12.390260 11.378770 9.275658 8.418258 7.923436 41 H 9.917762 8.981325 6.849025 5.938957 5.478832 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900254 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090793 4.137314 4.655358 4.585751 3.876529 23 C 4.717302 5.573241 6.314636 6.618033 6.136128 24 C 4.828341 5.572112 6.005364 6.185085 5.775185 25 C 6.087100 6.657008 6.902157 7.105831 6.843738 26 C 7.162863 7.720470 8.079643 8.393217 8.150238 27 C 8.370643 8.825252 9.051606 9.365658 9.214140 28 C 8.646582 9.002942 9.003501 9.226736 9.159905 29 C 7.790566 8.120994 7.973768 8.082276 8.028704 30 C 6.477339 6.906801 6.855308 6.938432 6.787322 31 C 10.013387 10.298303 10.215730 10.443233 10.444318 32 H 5.561180 6.184710 6.860837 6.453651 5.634463 33 H 5.549164 6.153419 6.028678 4.910534 3.897419 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700083 2.727557 37 H 5.537136 6.335496 7.166597 7.576997 7.139973 38 H 7.215527 7.847095 8.389550 8.767493 8.461538 39 H 9.234937 9.690613 9.989169 10.361333 10.210506 40 H 8.286172 8.528783 8.200448 8.226068 8.248210 41 H 5.925145 6.329691 6.127237 6.074074 5.923722 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098633 4.722053 3.021735 2.507080 1.401264 27 C 7.283862 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267448 2.792432 29 C 6.489402 5.518432 4.953963 3.764838 2.422049 30 C 5.127724 4.132240 3.772895 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302921 7.329211 9.053115 9.467225 10.897090 33 H 5.004382 6.455931 8.790449 8.600214 9.774272 34 H 2.961720 3.061178 4.264146 4.677274 6.023753 35 H 4.871054 5.274410 6.687660 6.291446 7.003170 36 H 1.085495 2.131791 4.486835 3.912324 4.945769 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293843 4.840724 2.721576 2.734505 2.162378 39 H 8.228643 6.868904 5.067112 4.654258 3.406319 40 H 6.951826 6.156562 5.897188 4.634958 3.406515 41 H 4.471688 3.734285 4.039990 2.676527 2.147024 42 H 2.751396 4.143532 6.477889 6.199790 7.344968 43 H 3.084930 4.113281 6.090409 6.132868 7.408648 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919753 13.240224 13.622338 12.748770 11.372900 33 H 11.053147 12.175988 12.160689 11.019280 9.770208 34 H 6.953203 8.232105 8.680476 7.967997 6.638322 35 H 8.128446 8.984298 8.856057 7.845328 6.853567 36 H 6.264982 7.329792 7.313123 6.227928 4.937236 37 H 2.911322 4.245369 5.282065 5.311283 4.313312 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604390 9.719739 9.744412 8.660260 7.392394 43 H 8.499662 9.715725 9.968803 9.065233 7.751003 31 32 33 34 35 31 C 0.000000 32 H 15.035608 0.000000 33 H 13.451333 4.168234 0.000000 34 H 10.077232 5.535122 6.123600 0.000000 35 H 9.982346 7.894445 7.019764 4.186019 0.000000 36 H 8.632464 6.869212 4.860576 3.972650 5.117556 37 H 6.624294 9.746872 9.768086 4.956045 7.481311 38 H 4.586826 11.772940 11.264011 6.845274 8.501749 39 H 2.673777 14.053724 13.154562 9.015619 9.904634 40 H 2.673985 13.224172 11.203536 8.584151 8.006907 41 H 4.600514 10.744656 8.888641 6.237855 6.164564 42 H 11.052896 5.194037 2.567932 4.798252 6.240314 43 H 11.330590 4.807527 3.518181 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614242 2.249143 0.000000 39 H 8.328844 4.697405 2.460372 0.000000 40 H 6.550588 6.333415 4.958905 4.301268 0.000000 41 H 4.134822 4.787086 4.295933 4.958190 2.483075 42 H 2.486738 7.484863 8.832342 10.686570 8.928407 43 H 3.237851 6.969144 8.527058 10.583018 9.506606 41 42 43 41 H 0.000000 42 H 6.577341 0.000000 43 H 7.126979 1.780559 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): 0.3272172 0.0637437 0.0618389 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 2865.8978025002 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000001 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1794 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2695 2494. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000048 -0.000000185 -0.000001033 2 9 -0.000000140 0.000001501 0.000000337 3 9 -0.000000113 0.000001384 0.000000846 4 8 -0.000000142 0.000000943 -0.000000976 5 1 -0.000000188 0.000001350 -0.000001072 6 7 -0.000000281 0.000002697 -0.000000223 7 7 -0.000000268 0.000002024 -0.000000858 8 7 -0.000000219 0.000001746 -0.000000356 9 7 0.000000088 -0.000000750 -0.000000003 10 7 0.000000495 -0.000003930 0.000000954 11 6 -0.000000322 0.000002572 -0.000000701 12 6 -0.000000245 0.000002120 -0.000000045 13 6 -0.000000137 0.000001044 -0.000000347 14 6 -0.000000127 0.000000786 -0.000000373 15 6 -0.000000055 0.000000916 0.000000190 16 6 -0.000000138 0.000001119 0.000000021 17 6 -0.000000139 0.000001300 0.000000467 18 6 -0.000000058 0.000001270 0.000001133 19 6 -0.000000098 0.000001291 0.000001209 20 6 -0.000000111 0.000001160 0.000000806 21 6 -0.000000044 0.000000286 -0.000000064 22 6 0.000000007 -0.000000195 -0.000000289 23 6 0.000000074 -0.000000856 -0.000000909 24 6 0.000000090 -0.000001105 -0.000000317 25 6 0.000000184 -0.000001719 -0.000000071 26 6 0.000000228 -0.000002151 -0.000000449 27 6 0.000000272 -0.000002796 -0.000000162 28 6 0.000000352 -0.000002885 0.000000433 29 6 0.000000362 -0.000002386 0.000000744 30 6 0.000000239 -0.000001895 0.000000521 31 6 0.000000356 -0.000003371 0.000000919 32 1 -0.000000365 0.000002974 -0.000001011 33 1 -0.000000207 0.000002002 0.000000377 34 1 -0.000000137 0.000001041 -0.000000451 35 1 -0.000000063 0.000001145 0.000001459 36 1 0.000000005 0.000000070 0.000000297 37 1 0.000000066 -0.000001085 -0.000001226 38 1 0.000000179 -0.000002053 -0.000000875 39 1 0.000000305 -0.000003066 -0.000000386 40 1 0.000000351 -0.000002519 0.000001300 41 1 0.000000209 -0.000001529 0.000000814 42 1 -0.000000098 0.000000902 0.000000105 43 1 -0.000000121 0.000000832 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003930 RMS 0.000001146 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 0.000000025 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 29 124 DE= 2.14D-11 DEPred=-5.74D-12 R=-3.72D+00 Trust test=-3.72D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00041 0.00213 0.00344 0.00553 0.00860 Eigenvalues --- 0.01158 0.01407 0.01585 0.01666 0.01792 Eigenvalues --- 0.01840 0.01897 0.01959 0.02078 0.02085 Eigenvalues --- 0.02117 0.02146 0.02152 0.02183 0.02189 Eigenvalues --- 0.02200 0.02208 0.02248 0.02280 0.02406 Eigenvalues --- 0.02518 0.02530 0.02585 0.02615 0.02839 Eigenvalues --- 0.03090 0.03658 0.04548 0.05349 0.05713 Eigenvalues --- 0.05888 0.05937 0.06715 0.06838 0.07524 Eigenvalues --- 0.08233 0.08397 0.09167 0.10139 0.12444 Eigenvalues --- 0.13058 0.14246 0.15012 0.15827 0.15924 Eigenvalues --- 0.15989 0.15999 0.16005 0.16010 0.16074 Eigenvalues --- 0.16348 0.17049 0.19210 0.20157 0.20964 Eigenvalues --- 0.22011 0.22235 0.22737 0.22896 0.23910 Eigenvalues --- 0.24050 0.24345 0.24568 0.24840 0.24987 Eigenvalues --- 0.25179 0.25943 0.26526 0.27663 0.28964 Eigenvalues --- 0.29835 0.30506 0.30870 0.32324 0.32851 Eigenvalues --- 0.33305 0.33765 0.34380 0.34609 0.34974 Eigenvalues --- 0.35056 0.35280 0.35312 0.35351 0.35420 Eigenvalues --- 0.35434 0.35488 0.35582 0.35731 0.35968 Eigenvalues --- 0.36151 0.36502 0.39109 0.40538 0.42508 Eigenvalues --- 0.42715 0.44756 0.45808 0.46083 0.46547 Eigenvalues --- 0.46805 0.47968 0.48171 0.49064 0.50346 Eigenvalues --- 0.51022 0.51943 0.52143 0.52766 0.53778 Eigenvalues --- 0.54692 0.56111 0.56915 0.58487 0.61479 Eigenvalues --- 0.64582 0.68563 1.29950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.24214578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.78084 0.21916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 0.00000 -0.00000 0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 -0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 -0.00000 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-0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 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=-2.654579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618140 5.312584 7.284435 2 9 0 -1.114004 7.942111 3.832632 3 9 0 3.890582 9.618386 3.870320 4 8 0 3.106230 5.627731 4.901541 5 1 0 3.255448 5.388008 3.965263 6 7 0 5.272907 7.439834 0.955618 7 7 0 4.363253 6.039333 2.465097 8 7 0 4.956401 7.080652 3.087587 9 7 0 2.048750 7.544108 8.478210 10 7 0 -0.372937 9.400902 15.457656 11 6 0 4.576208 6.301032 1.187999 12 6 0 5.490151 7.904715 2.173827 13 6 0 4.935429 7.172748 4.539295 14 6 0 3.532500 6.929904 5.061229 15 6 0 2.417081 8.010125 4.922023 16 6 0 1.059371 7.519460 4.584771 17 6 0 0.115826 8.375067 4.148260 18 6 0 0.349391 9.805977 4.257564 19 6 0 1.638394 10.186025 4.202717 20 6 0 2.662337 9.349264 4.360354 21 6 0 3.065469 7.582007 6.293758 22 6 0 2.282572 6.923120 7.359868 23 6 0 0.985126 5.532050 8.862344 24 6 0 1.313423 6.768397 9.347574 25 6 0 0.950696 7.317983 10.667573 26 6 0 0.329330 6.523605 11.640407 27 6 0 -0.014694 7.054621 12.873204 28 6 0 0.265965 8.398120 13.149935 29 6 0 0.891226 9.200902 12.189874 30 6 0 1.229541 8.659355 10.958760 31 6 0 -0.087942 8.953647 14.428294 32 1 0 4.216070 5.648209 0.406196 33 1 0 6.011127 8.812969 2.439971 34 1 0 0.827469 6.468503 4.705284 35 1 0 -0.477400 10.443488 4.565417 36 1 0 3.693266 8.374098 6.689691 37 1 0 0.411250 4.748230 9.334518 38 1 0 0.117304 5.478777 11.441302 39 1 0 -0.494793 6.436577 13.623362 40 1 0 1.106802 10.240130 12.411429 41 1 0 1.713478 9.271397 10.207079 42 1 0 5.320185 8.149273 4.822487 43 1 0 5.578070 6.392575 4.956269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127764 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826996 4.930445 4.195706 0.000000 5 H 3.701806 5.062919 4.278844 0.977932 0.000000 6 N 7.611598 7.022970 3.892607 4.852681 4.163903 7 N 5.593730 5.957437 3.873975 2.772324 1.975336 8 N 5.646555 6.176328 2.861596 2.970614 2.555113 9 N 2.567143 5.634077 5.378441 4.193247 5.145054 10 N 9.353089 11.739610 12.348735 11.737674 12.702110 11 C 6.847899 6.485810 4.320852 4.050255 3.207992 12 C 6.915918 6.809397 2.893678 4.278804 3.812735 13 C 4.690459 6.138968 2.742330 2.421625 2.517369 14 C 3.350096 4.911620 2.962165 1.379442 1.911895 15 C 3.673692 3.695939 2.421526 2.480150 2.914403 16 C 3.531389 2.338355 3.596066 2.805104 3.122440 17 C 4.633718 1.341475 3.983952 4.130109 4.337423 18 C 5.564374 2.407507 3.567238 5.047039 5.296137 19 C 5.766092 3.570406 2.346286 4.839518 5.068749 20 C 5.092678 4.064396 1.349499 3.786783 4.024851 21 C 2.868184 4.863621 3.271193 2.399818 3.204936 22 C 1.743842 5.001647 4.693304 2.898243 3.850507 23 C 1.714255 5.959258 7.075318 4.494018 5.399678 24 C 2.543381 6.138778 6.690627 4.927725 5.886103 25 C 3.989076 7.167213 7.754832 6.383603 7.345587 26 C 4.701287 8.065776 9.090349 7.343438 8.292140 27 C 6.077432 9.150304 10.142780 8.678916 9.634461 28 C 6.764097 9.429974 10.036840 9.153041 10.117114 29 C 6.301647 8.686139 8.853554 8.413892 9.368668 30 C 4.985233 7.535804 7.631964 7.028699 7.982169 31 C 8.197730 10.693179 11.302272 10.584114 11.548466 32 H 7.360167 6.738853 5.279053 4.630367 3.695600 33 H 7.417537 7.312003 2.681661 4.964221 4.653024 34 H 2.934847 2.588892 4.472313 2.436835 2.758656 35 H 6.173372 2.683119 4.499247 6.012229 6.312862 36 H 3.746029 5.608854 3.088047 3.329357 4.065824 37 H 2.444979 6.542021 8.104421 5.261912 6.109639 38 H 4.422632 8.091724 9.417736 7.191963 8.108474 39 H 6.775681 9.925143 11.156937 9.470573 10.413582 40 H 7.129393 9.154706 9.004807 9.037165 9.974843 41 H 4.921700 7.098960 6.709300 6.585194 7.511235 42 H 5.273815 6.513180 2.260239 3.356490 3.552824 43 H 4.718874 6.960422 3.799046 2.588045 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616555 6.142316 0.000000 10 N 15.685358 14.231593 13.667627 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815399 15.418377 12 C 1.321871 2.198724 1.341240 7.191559 14.597071 13 C 3.609427 2.431936 1.454778 4.897537 12.343177 14 C 4.488327 2.867606 2.438336 3.775516 11.377345 15 C 4.920705 3.702443 3.267602 3.605455 10.987175 16 C 5.561562 4.195167 4.197733 4.017256 11.127037 17 C 6.137027 5.131211 5.121690 4.814058 11.366339 18 C 6.382984 5.788923 5.479123 5.081115 11.230669 19 C 5.594184 5.257303 4.679320 5.042614 11.460171 20 C 4.696086 4.176213 3.468324 4.537820 11.505028 21 C 5.778298 4.326977 3.755865 2.409768 9.955302 22 C 7.086855 5.391576 5.042477 1.300380 8.874982 23 C 9.194619 7.252161 7.177536 2.308080 7.765983 24 C 9.303400 7.563166 7.249568 1.377761 6.863454 25 C 10.631011 8.975583 8.576607 2.459708 5.388456 26 C 11.808605 10.034608 9.740166 3.741300 4.831502 27 C 13.043617 11.336926 10.975918 4.879894 3.508956 28 C 13.217002 11.684066 11.179748 5.072738 2.596025 29 C 12.186426 10.799156 10.191798 4.226261 3.509488 30 C 10.858125 9.424806 8.850829 2.840424 4.833000 31 C 14.578865 13.092915 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570247 16.176778 33 H 2.152620 3.226325 2.129031 7.332855 14.510757 34 H 5.896218 4.207658 4.476578 4.108944 11.209524 35 H 7.424191 6.873125 6.558875 5.486146 10.942522 36 H 6.020606 4.873110 4.030343 2.567512 9.719339 37 H 10.054173 8.029584 8.069867 3.351358 7.730144 38 H 11.848018 9.945579 9.786083 4.095850 5.635113 39 H 13.955093 12.176423 11.879938 5.845411 3.488081 40 H 12.507345 11.277441 10.570514 4.860660 3.489044 41 H 10.080361 8.798058 8.124228 2.466763 5.651412 42 H 3.931694 3.305277 2.069824 4.942957 12.127862 43 H 4.146695 2.794011 2.086120 5.117244 12.439600 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060383 3.622118 1.516442 0.000000 15 C 4.639587 4.124009 2.681372 1.558979 0.000000 16 C 5.038926 5.058941 3.891799 2.586688 1.482521 17 C 5.741060 5.744822 4.982675 3.820428 2.455131 18 C 6.290696 5.863802 5.295754 4.364615 2.818144 19 C 5.728215 4.914957 4.479237 3.863548 2.420392 20 C 4.797756 3.855406 3.152172 2.664904 1.472724 21 C 5.476496 4.791352 2.596610 1.470540 1.576499 22 C 6.613602 6.176335 3.880154 2.616507 2.672594 23 C 8.507807 8.406013 6.081574 4.784516 4.870059 24 C 8.800162 8.378479 6.033404 4.829404 4.727097 25 C 10.200041 9.648555 7.311291 6.184449 5.969982 26 C 11.284430 10.870036 8.489012 7.328777 7.190628 27 C 12.577292 12.062447 9.693900 8.580507 8.369455 28 C 12.886578 12.165957 9.871603 8.846077 8.513306 29 C 11.959498 11.097360 8.888214 7.934189 7.521159 30 C 10.593849 9.792718 7.559970 6.563193 6.186594 31 C 14.286220 13.505086 11.233795 10.244269 9.875959 32 H 1.080321 3.136817 4.463654 4.876407 5.404415 33 H 3.152183 1.080358 2.873084 4.069461 4.440980 34 H 5.143188 5.496506 4.171192 2.767089 2.224958 35 H 7.355668 6.912072 6.324329 5.354475 3.798217 36 H 5.945234 4.882841 2.758697 2.182529 2.210378 37 H 9.280293 9.329208 7.024290 5.723889 5.842382 38 H 11.211072 10.983567 8.586126 7.380696 7.361908 39 H 13.430252 13.002570 10.608936 9.474840 9.309584 40 H 12.390265 11.378770 9.275652 8.418258 7.923443 41 H 9.917767 8.981326 6.849020 5.938957 5.478839 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900252 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732626 4.058228 3.631791 2.650238 22 C 3.090794 4.137314 4.655358 4.585752 3.876530 23 C 4.717302 5.573242 6.314636 6.618033 6.136129 24 C 4.828346 5.572117 6.005369 6.185089 5.775188 25 C 6.087107 6.657017 6.902166 7.105839 6.843743 26 C 7.162869 7.720477 8.079651 8.393224 8.150242 27 C 8.370651 8.825262 9.051617 9.365667 9.214146 28 C 8.646593 9.002957 9.003516 9.226748 9.159913 29 C 7.790578 8.121010 7.973785 8.082289 8.028713 30 C 6.477349 6.906815 6.855322 6.938444 6.787330 31 C 10.013399 10.298319 10.215747 10.443247 10.444327 32 H 5.561189 6.184723 6.860851 6.453663 5.634471 33 H 5.549164 6.153420 6.028679 4.910535 3.897420 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375731 3.700083 2.727558 37 H 5.537136 6.335495 7.166597 7.576997 7.139973 38 H 7.215531 7.847099 8.389554 8.767497 8.461541 39 H 9.234944 9.690622 9.989179 10.361342 10.210511 40 H 8.286185 8.528802 8.200468 8.226085 8.248220 41 H 5.925157 6.329707 6.127254 6.074088 5.923731 42 H 4.313666 5.252706 5.269972 4.253006 2.952576 43 H 4.671886 5.866793 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098633 4.722053 3.021735 2.507080 1.401264 27 C 7.283862 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267449 2.792432 29 C 6.489402 5.518432 4.953963 3.764837 2.422049 30 C 5.127724 4.132240 3.772895 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302924 7.329214 9.053118 9.467229 10.897095 33 H 5.004382 6.455930 8.790449 8.600213 9.774271 34 H 2.961720 3.061179 4.264147 4.677279 6.023760 35 H 4.871053 5.274410 6.687660 6.291452 7.003181 36 H 1.085495 2.131791 4.486834 3.912323 4.945767 37 H 4.931673 3.482992 1.080118 2.212502 2.944770 38 H 6.293843 4.840724 2.721576 2.734505 2.162378 39 H 8.228643 6.868904 5.067112 4.654258 3.406319 40 H 6.951826 6.156562 5.897188 4.634958 3.406515 41 H 4.471688 3.734285 4.039990 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199788 7.344964 43 H 3.084929 4.113279 6.090407 6.132863 7.408640 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919756 13.240228 13.622343 12.748776 11.372905 33 H 11.053146 12.175986 12.160687 11.019278 9.770207 34 H 6.953209 8.232112 8.680486 7.968008 6.638332 35 H 8.128456 8.984311 8.856076 7.845349 6.853585 36 H 6.264981 7.329790 7.313120 6.227925 4.937233 37 H 2.911321 4.245369 5.282065 5.311283 4.313312 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604386 9.719734 9.744406 8.660253 7.392388 43 H 8.499655 9.715717 9.968793 9.065221 7.750993 31 32 33 34 35 31 C 0.000000 32 H 15.035614 0.000000 33 H 13.451332 4.168234 0.000000 34 H 10.077244 5.535130 6.123599 0.000000 35 H 9.982367 7.894459 7.019765 4.186019 0.000000 36 H 8.632462 6.869214 4.860576 3.972650 5.117555 37 H 6.624294 9.746875 9.768086 4.956046 7.481310 38 H 4.586826 11.772942 11.264011 6.845278 8.501754 39 H 2.673777 14.053727 13.154561 9.015626 9.904646 40 H 2.673985 13.224179 11.203534 8.584163 8.006932 41 H 4.600515 10.744662 8.888639 6.237866 6.164584 42 H 11.052890 5.194037 2.567932 4.798252 6.240313 43 H 11.330579 4.807525 3.518181 4.757832 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614242 2.249142 0.000000 39 H 8.328843 4.697405 2.460372 0.000000 40 H 6.550585 6.333415 4.958905 4.301268 0.000000 41 H 4.134819 4.787086 4.295933 4.958190 2.483075 42 H 2.486737 7.484862 8.832340 10.686566 8.928400 43 H 3.237849 6.969143 8.527053 10.583010 9.506594 41 42 43 41 H 0.000000 42 H 6.577334 0.000000 43 H 7.126969 1.780559 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): 0.3272166 0.0637437 0.0618389 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 2865.8973243779 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000009 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 920 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3129 2943. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 2 cycles NFock= 2 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 0.000000033 -0.000000135 -0.000001050 2 9 -0.000000201 0.000001486 0.000000331 3 9 -0.000000115 0.000001355 0.000000854 4 8 -0.000000148 0.000000833 -0.000000902 5 1 -0.000000234 0.000001356 -0.000001090 6 7 -0.000000375 0.000002703 -0.000000252 7 7 -0.000000283 0.000001986 -0.000000777 8 7 -0.000000169 0.000001608 -0.000000462 9 7 0.000000036 -0.000000672 0.000000033 10 7 0.000000437 -0.000003905 0.000000958 11 6 -0.000000320 0.000002735 -0.000000752 12 6 -0.000000193 0.000002159 0.000000008 13 6 -0.000000118 0.000001037 -0.000000282 14 6 -0.000000053 0.000000946 -0.000000392 15 6 -0.000000232 0.000000889 0.000000177 16 6 -0.000000051 0.000001068 0.000000023 17 6 -0.000000050 0.000001376 0.000000481 18 6 -0.000000178 0.000001300 0.000001098 19 6 -0.000000071 0.000001218 0.000001283 20 6 -0.000000017 0.000001188 0.000000773 21 6 -0.000000015 0.000000230 -0.000000049 22 6 0.000000007 -0.000000286 -0.000000367 23 6 0.000000045 -0.000000909 -0.000000832 24 6 0.000000128 -0.000001092 -0.000000380 25 6 0.000000192 -0.000001723 -0.000000047 26 6 0.000000235 -0.000002173 -0.000000386 27 6 0.000000284 -0.000002832 -0.000000178 28 6 0.000000331 -0.000002840 0.000000447 29 6 0.000000313 -0.000002380 0.000000760 30 6 0.000000237 -0.000001859 0.000000535 31 6 0.000000434 -0.000003418 0.000000820 32 1 -0.000000405 0.000002989 -0.000000986 33 1 -0.000000183 0.000001968 0.000000358 34 1 -0.000000140 0.000001085 -0.000000451 35 1 -0.000000047 0.000001141 0.000001470 36 1 0.000000008 0.000000068 0.000000263 37 1 0.000000070 -0.000001093 -0.000001247 38 1 0.000000206 -0.000002051 -0.000000865 39 1 0.000000322 -0.000003062 -0.000000381 40 1 0.000000316 -0.000002520 0.000001283 41 1 0.000000191 -0.000001520 0.000000815 42 1 -0.000000090 0.000000901 0.000000079 43 1 -0.000000133 0.000000844 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003905 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000054 Search for a local minimum. Step number 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 29 125 DE= -1.46D-11 DEPred=-2.65D-12 R= 5.48D+00 Trust test= 5.48D+00 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00038 0.00212 0.00349 0.00639 0.00860 Eigenvalues --- 0.01166 0.01418 0.01585 0.01668 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02085 Eigenvalues --- 0.02116 0.02146 0.02153 0.02183 0.02189 Eigenvalues --- 0.02200 0.02208 0.02248 0.02278 0.02415 Eigenvalues --- 0.02517 0.02529 0.02585 0.02613 0.02877 Eigenvalues --- 0.03089 0.03654 0.04592 0.05359 0.05714 Eigenvalues --- 0.05917 0.05946 0.06715 0.06844 0.07525 Eigenvalues --- 0.08233 0.08395 0.09168 0.10189 0.12449 Eigenvalues --- 0.13105 0.14272 0.15053 0.15827 0.15924 Eigenvalues --- 0.15989 0.15999 0.16005 0.16011 0.16073 Eigenvalues --- 0.16355 0.17041 0.19210 0.20148 0.20981 Eigenvalues --- 0.22012 0.22245 0.22743 0.22897 0.23910 Eigenvalues --- 0.24051 0.24343 0.24570 0.24852 0.24989 Eigenvalues --- 0.25199 0.25943 0.26531 0.27686 0.28985 Eigenvalues --- 0.29838 0.30486 0.30882 0.32399 0.32883 Eigenvalues --- 0.33310 0.33777 0.34379 0.34621 0.34974 Eigenvalues --- 0.35061 0.35279 0.35313 0.35358 0.35421 Eigenvalues --- 0.35434 0.35488 0.35581 0.35732 0.35967 Eigenvalues --- 0.36152 0.36545 0.39242 0.40530 0.42508 Eigenvalues --- 0.42704 0.44724 0.45796 0.46059 0.46550 Eigenvalues --- 0.46822 0.47966 0.48185 0.49074 0.50359 Eigenvalues --- 0.51017 0.51941 0.52144 0.52826 0.53682 Eigenvalues --- 0.54648 0.56078 0.56924 0.58486 0.61487 Eigenvalues --- 0.64561 0.68509 1.29948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-7.34222710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.44824 0.55176 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 -0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 0.00000 -0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 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0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.316994D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618162 5.312574 7.284443 2 9 0 -1.114000 7.942115 3.832651 3 9 0 3.890589 9.618382 3.870326 4 8 0 3.106234 5.627727 4.901541 5 1 0 3.255442 5.388008 3.965260 6 7 0 5.272889 7.439844 0.955611 7 7 0 4.363235 6.039341 2.465088 8 7 0 4.956397 7.080651 3.087579 9 7 0 2.048759 7.544103 8.478212 10 7 0 -0.372968 9.400915 15.457640 11 6 0 4.576183 6.301046 1.187990 12 6 0 5.490147 7.904716 2.173821 13 6 0 4.935434 7.172741 4.539288 14 6 0 3.532507 6.929899 5.061229 15 6 0 2.417089 8.010121 4.922031 16 6 0 1.059377 7.519460 4.584783 17 6 0 0.115832 8.375069 4.148276 18 6 0 0.349399 9.805979 4.257581 19 6 0 1.638402 10.186024 4.202731 20 6 0 2.662345 9.349261 4.360363 21 6 0 3.065482 7.582000 6.293762 22 6 0 2.282587 6.923112 7.359873 23 6 0 0.985143 5.532042 8.862350 24 6 0 1.313433 6.768393 9.347576 25 6 0 0.950699 7.317982 10.667571 26 6 0 0.329332 6.523605 11.640407 27 6 0 -0.014701 7.054624 12.873199 28 6 0 0.265951 8.398126 13.149926 29 6 0 0.891212 9.200907 12.189864 30 6 0 1.229535 8.659356 10.958754 31 6 0 -0.087965 8.953657 14.428281 32 1 0 4.216034 5.648231 0.406185 33 1 0 6.011132 8.812963 2.439967 34 1 0 0.827474 6.468504 4.705296 35 1 0 -0.477389 10.443491 4.565438 36 1 0 3.693282 8.374089 6.689693 37 1 0 0.411270 4.748221 9.334525 38 1 0 0.117312 5.478775 11.441304 39 1 0 -0.494799 6.436581 13.623358 40 1 0 1.106782 10.240137 12.411416 41 1 0 1.713472 9.271397 10.207073 42 1 0 5.320194 8.149264 4.822482 43 1 0 5.578074 6.392565 4.956256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127773 0.000000 3 F 5.946436 5.277992 0.000000 4 O 2.826994 4.930445 4.195706 0.000000 5 H 3.701803 5.062911 4.278842 0.977932 0.000000 6 N 7.611598 7.022962 3.892601 4.852683 4.163906 7 N 5.593728 5.957422 3.873967 2.772325 1.975337 8 N 5.646554 6.176323 2.861593 2.970615 2.555115 9 N 2.567143 5.634065 5.378437 4.193247 5.145052 10 N 9.353089 11.739573 12.348727 11.737674 12.702109 11 C 6.847898 6.485794 4.320843 4.050256 3.207994 12 C 6.915917 6.809395 2.893677 4.278805 3.812739 13 C 4.690457 6.138967 2.742329 2.421625 2.517370 14 C 3.350095 4.911620 2.962164 1.379442 1.911894 15 C 3.673695 3.695938 2.421526 2.480150 2.914400 16 C 3.531395 2.338355 3.596066 2.805104 3.122434 17 C 4.633726 1.341475 3.983952 4.130109 4.337416 18 C 5.564381 2.407507 3.567238 5.047040 5.296131 19 C 5.766097 3.570406 2.346286 4.839518 5.068744 20 C 5.092681 4.064397 1.349499 3.786784 4.024848 21 C 2.868184 4.863622 3.271192 2.399817 3.204935 22 C 1.743842 5.001645 4.693303 2.898243 3.850505 23 C 1.714255 5.959256 7.075317 4.494017 5.399675 24 C 2.543381 6.138766 6.690624 4.927725 5.886101 25 C 3.989076 7.167193 7.754827 6.383604 7.345585 26 C 4.701287 8.065756 9.090344 7.343438 8.292139 27 C 6.077432 9.150279 10.142774 8.678916 9.634460 28 C 6.764097 9.429943 10.036833 9.153041 10.117112 29 C 6.301647 8.686106 8.853546 8.413893 9.368666 30 C 4.985233 7.535777 7.631957 7.028699 7.982167 31 C 8.197730 10.693144 11.302264 10.584115 11.548464 32 H 7.360165 6.738830 5.279042 4.630368 3.695601 33 H 7.417537 7.312008 2.681666 4.964224 4.653028 34 H 2.934852 2.588891 4.472314 2.436835 2.758651 35 H 6.173381 2.683119 4.499247 6.012229 6.312856 36 H 3.746028 5.608854 3.088046 3.329357 4.065824 37 H 2.444979 6.542020 8.104420 5.261911 6.109636 38 H 4.422632 8.091710 9.417733 7.191964 8.108473 39 H 6.775681 9.925119 11.156932 9.470574 10.413581 40 H 7.129393 9.154669 9.004798 9.037165 9.974841 41 H 4.921700 7.098932 6.709292 6.585194 7.511232 42 H 5.273813 6.513181 2.260239 3.356489 3.552825 43 H 4.718870 6.960420 3.799046 2.588043 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185072 6.616552 6.142318 0.000000 10 N 15.685354 14.231591 13.667631 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815395 15.418372 12 C 1.321871 2.198724 1.341240 7.191560 14.597074 13 C 3.609427 2.431936 1.454778 4.897542 12.343187 14 C 4.488326 2.867603 2.438336 3.775517 11.377346 15 C 4.920701 3.702435 3.267600 3.605449 10.987164 16 C 5.561557 4.195156 4.197730 4.017247 11.127017 17 C 6.137019 5.131196 5.121685 4.814048 11.366309 18 C 6.382974 5.788909 5.479118 5.081105 11.230637 19 C 5.594174 5.257289 4.679315 5.042606 11.460147 20 C 4.696079 4.176202 3.468320 4.537814 11.505013 21 C 5.778297 4.326974 3.755864 2.409768 9.955302 22 C 7.086853 5.391574 5.042477 1.300380 8.874982 23 C 9.194618 7.252160 7.177536 2.308080 7.765983 24 C 9.303398 7.563164 7.249569 1.377761 6.863454 25 C 10.631009 8.975581 8.576609 2.459708 5.388456 26 C 11.808604 10.034608 9.740169 3.741300 4.831501 27 C 13.043616 11.336926 10.975921 4.879894 3.508956 28 C 13.216999 11.684065 11.179752 5.072738 2.596025 29 C 12.186422 10.799153 10.191801 4.226261 3.509488 30 C 10.858122 9.424804 8.850831 2.840424 4.833000 31 C 14.578862 13.092914 12.552500 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570241 16.176769 33 H 2.152619 3.226325 2.129031 7.332858 14.510763 34 H 5.896216 4.207650 4.476577 4.108935 11.209504 35 H 7.424180 6.873110 6.558871 5.486134 10.942482 36 H 6.020604 4.873107 4.030343 2.567515 9.719344 37 H 10.054173 8.029582 8.069867 3.351359 7.730144 38 H 11.848018 9.945580 9.786086 4.095850 5.635113 39 H 13.955092 12.176424 11.879941 5.845411 3.488080 40 H 12.507340 11.277438 10.570516 4.860660 3.489045 41 H 10.080356 8.798054 8.124230 2.466763 5.651412 42 H 3.931693 3.305276 2.069824 4.942961 12.127873 43 H 4.146696 2.794015 2.086120 5.117253 12.439619 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060381 3.622119 1.516442 0.000000 15 C 4.639578 4.124009 2.681372 1.558979 0.000000 16 C 5.038915 5.058940 3.891799 2.586688 1.482521 17 C 5.741045 5.744820 4.982674 3.820428 2.455131 18 C 6.290679 5.863799 5.295754 4.364615 2.818145 19 C 5.728200 4.914954 4.479236 3.863548 2.420392 20 C 4.797744 3.855404 3.152172 2.664904 1.472724 21 C 5.476493 4.791352 2.596611 1.470540 1.576498 22 C 6.613599 6.176335 3.880156 2.616507 2.672593 23 C 8.507805 8.406013 6.081575 4.784516 4.870058 24 C 8.800159 8.378480 6.033408 4.829404 4.727092 25 C 10.200038 9.648556 7.311297 6.184450 5.969974 26 C 11.284427 10.870038 8.489018 7.328778 7.190622 27 C 12.577289 12.062449 9.693908 8.580508 8.369448 28 C 12.886573 12.165959 9.871612 8.846078 8.513296 29 C 11.959492 11.097361 8.888222 7.934189 7.521149 30 C 10.593844 9.792719 7.559977 6.563194 6.186584 31 C 14.286215 13.505088 11.233805 10.244271 9.875948 32 H 1.080321 3.136817 4.463654 4.876404 5.404405 33 H 3.152182 1.080358 2.873083 4.069463 4.440985 34 H 5.143181 5.496507 4.171192 2.767089 2.224958 35 H 7.355651 6.912069 6.324329 5.354476 3.798217 36 H 5.945230 4.882841 2.758699 2.182529 2.210378 37 H 9.280292 9.329209 7.024290 5.723889 5.842381 38 H 11.211072 10.983569 8.586131 7.380697 7.361903 39 H 13.430250 13.002573 10.608944 9.474841 9.309577 40 H 12.390257 11.378771 9.275661 8.418258 7.923431 41 H 9.917760 8.981326 6.849027 5.938957 5.478828 42 H 4.144755 2.665350 1.087123 2.177080 2.908142 43 H 3.900255 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732627 4.058229 3.631791 2.650238 22 C 3.090792 4.137313 4.655357 4.585751 3.876528 23 C 4.717300 5.573240 6.314635 6.618032 6.136128 24 C 4.828337 5.572107 6.005359 6.185082 5.775183 25 C 6.087094 6.657000 6.902150 7.105826 6.843735 26 C 7.162857 7.720462 8.079635 8.393212 8.150234 27 C 8.370636 8.825242 9.051597 9.365652 9.214136 28 C 8.646575 9.002931 9.003489 9.226728 9.159901 29 C 7.790559 8.120983 7.973757 8.082268 8.028699 30 C 6.477332 6.906792 6.855298 6.938425 6.787318 31 C 10.013379 10.298291 10.215717 10.443225 10.444313 32 H 5.561174 6.184702 6.860829 6.453643 5.634456 33 H 5.549168 6.153425 6.028683 4.910540 3.897424 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700083 2.727557 37 H 5.537135 6.335495 7.166597 7.576996 7.139972 38 H 7.215523 7.847088 8.389544 8.767488 8.461536 39 H 9.234930 9.690603 9.989159 10.361327 10.210502 40 H 8.286164 8.528771 8.200436 8.226060 8.248205 41 H 5.925139 6.329682 6.127228 6.074068 5.923718 42 H 4.313667 5.252707 5.269974 4.253008 2.952577 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098633 4.722053 3.021735 2.507080 1.401264 27 C 7.283862 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267449 2.792432 29 C 6.489402 5.518432 4.953963 3.764837 2.422049 30 C 5.127724 4.132240 3.772895 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302919 7.329210 9.053115 9.467224 10.897088 33 H 5.004384 6.455933 8.790451 8.600216 9.774274 34 H 2.961719 3.061176 4.264144 4.677270 6.023747 35 H 4.871054 5.274409 6.687659 6.291441 7.003161 36 H 1.085495 2.131792 4.486835 3.912325 4.945770 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293843 4.840724 2.721576 2.734505 2.162378 39 H 8.228643 6.868904 5.067112 4.654258 3.406319 40 H 6.951826 6.156562 5.897188 4.634958 3.406515 41 H 4.471688 3.734284 4.039990 2.676527 2.147024 42 H 2.751396 4.143532 6.477890 6.199792 7.344970 43 H 3.084931 4.113283 6.090410 6.132871 7.408652 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919751 13.240222 13.622335 12.748766 11.372896 33 H 11.053150 12.175991 12.160692 11.019283 9.770211 34 H 6.953197 8.232098 8.680468 7.967990 6.638315 35 H 8.128437 8.984286 8.856044 7.845315 6.853555 36 H 6.264983 7.329793 7.313124 6.227929 4.937237 37 H 2.911321 4.245369 5.282065 5.311283 4.313312 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604393 9.719742 9.744416 8.660263 7.392397 43 H 8.499667 9.715732 9.968810 9.065239 7.751008 31 32 33 34 35 31 C 0.000000 32 H 15.035605 0.000000 33 H 13.451337 4.168234 0.000000 34 H 10.077224 5.535119 6.123604 0.000000 35 H 9.982331 7.894436 7.019770 4.186018 0.000000 36 H 8.632466 6.869210 4.860578 3.972650 5.117556 37 H 6.624294 9.746872 9.768088 4.956043 7.481311 38 H 4.586826 11.772939 11.264014 6.845269 8.501742 39 H 2.673777 14.053722 13.154565 9.015612 9.904622 40 H 2.673985 13.224168 11.203539 8.584143 8.006892 41 H 4.600515 10.744652 8.888643 6.237849 6.164553 42 H 11.052900 5.194036 2.567931 4.798252 6.240314 43 H 11.330598 4.807528 3.518178 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614243 2.249142 0.000000 39 H 8.328846 4.697405 2.460372 0.000000 40 H 6.550590 6.333415 4.958905 4.301268 0.000000 41 H 4.134824 4.787087 4.295933 4.958191 2.483075 42 H 2.486738 7.484863 8.832344 10.686574 8.928410 43 H 3.237852 6.969145 8.527062 10.583024 9.506613 41 42 43 41 H 0.000000 42 H 6.577343 0.000000 43 H 7.126984 1.780559 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): 0.3272175 0.0637438 0.0618390 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 2865.8980505811 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000018 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1794. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1937 29. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1794. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2736 1271. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000078 -0.000000166 -0.000001018 2 9 -0.000000104 0.000001512 0.000000325 3 9 -0.000000098 0.000001393 0.000000862 4 8 -0.000000150 0.000000963 -0.000000993 5 1 -0.000000168 0.000001320 -0.000001079 6 7 -0.000000274 0.000002685 -0.000000194 7 7 -0.000000231 0.000002008 -0.000000863 8 7 -0.000000239 0.000001800 -0.000000288 9 7 0.000000124 -0.000000762 -0.000000069 10 7 0.000000512 -0.000003924 0.000000995 11 6 -0.000000300 0.000002534 -0.000000715 12 6 -0.000000285 0.000002124 -0.000000084 13 6 -0.000000145 0.000001045 -0.000000374 14 6 -0.000000135 0.000000773 -0.000000365 15 6 0.000000004 0.000000927 0.000000193 16 6 -0.000000165 0.000001127 0.000000035 17 6 -0.000000198 0.000001295 0.000000465 18 6 -0.000000030 0.000001251 0.000001135 19 6 -0.000000092 0.000001308 0.000001206 20 6 -0.000000155 0.000001153 0.000000800 21 6 -0.000000047 0.000000284 -0.000000058 22 6 0.000000016 -0.000000149 -0.000000278 23 6 0.000000045 -0.000000879 -0.000000947 24 6 0.000000109 -0.000001137 -0.000000311 25 6 0.000000180 -0.000001721 -0.000000069 26 6 0.000000200 -0.000002149 -0.000000391 27 6 0.000000320 -0.000002618 -0.000000095 28 6 0.000000338 -0.000002855 0.000000522 29 6 0.000000278 -0.000002479 0.000000875 30 6 0.000000220 -0.000001840 0.000000567 31 6 0.000000419 -0.000003497 0.000000614 32 1 -0.000000349 0.000002962 -0.000001015 33 1 -0.000000221 0.000002021 0.000000385 34 1 -0.000000136 0.000001030 -0.000000453 35 1 -0.000000069 0.000001145 0.000001447 36 1 -0.000000003 0.000000071 0.000000300 37 1 0.000000060 -0.000001087 -0.000001216 38 1 0.000000179 -0.000002071 -0.000000881 39 1 0.000000331 -0.000003061 -0.000000415 40 1 0.000000349 -0.000002548 0.000001282 41 1 0.000000207 -0.000001522 0.000000791 42 1 -0.000000099 0.000000903 0.000000109 43 1 -0.000000121 0.000000827 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003924 RMS 0.000001146 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 0.000000048 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 29 126 DE= -6.82D-12 DEPred=-1.32D-11 R= 5.18D-01 Trust test= 5.18D-01 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00041 0.00213 0.00354 0.00615 0.00865 Eigenvalues --- 0.01162 0.01421 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01898 0.01960 0.02079 0.02086 Eigenvalues --- 0.02120 0.02147 0.02152 0.02183 0.02190 Eigenvalues --- 0.02200 0.02208 0.02248 0.02281 0.02412 Eigenvalues --- 0.02523 0.02534 0.02584 0.02613 0.02867 Eigenvalues --- 0.03097 0.03652 0.04606 0.05369 0.05748 Eigenvalues --- 0.05914 0.05962 0.06717 0.06840 0.07524 Eigenvalues --- 0.08236 0.08427 0.09170 0.10249 0.12472 Eigenvalues --- 0.13087 0.14419 0.15074 0.15827 0.15924 Eigenvalues --- 0.15989 0.15999 0.16005 0.16013 0.16076 Eigenvalues --- 0.16380 0.17050 0.19208 0.20237 0.20978 Eigenvalues --- 0.22012 0.22253 0.22741 0.22898 0.23910 Eigenvalues --- 0.24051 0.24359 0.24572 0.24857 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27713 0.28988 Eigenvalues --- 0.29858 0.30574 0.30888 0.32389 0.32911 Eigenvalues --- 0.33307 0.33780 0.34385 0.34616 0.34974 Eigenvalues --- 0.35059 0.35281 0.35316 0.35359 0.35421 Eigenvalues --- 0.35435 0.35488 0.35583 0.35732 0.35968 Eigenvalues --- 0.36152 0.36533 0.39299 0.40531 0.42510 Eigenvalues --- 0.42719 0.44747 0.45822 0.46138 0.46618 Eigenvalues --- 0.46799 0.47971 0.48183 0.49085 0.50360 Eigenvalues --- 0.51026 0.51954 0.52144 0.52826 0.53770 Eigenvalues --- 0.54708 0.56098 0.56935 0.58486 0.61474 Eigenvalues --- 0.64569 0.68679 1.29947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-5.70356981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83326 0.16674 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 0.00000 -0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 -0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 -0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 0.00000 0.00000 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D109 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.627242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618120 5.312593 7.284428 2 9 0 -1.114004 7.942113 3.832611 3 9 0 3.890583 9.618388 3.870322 4 8 0 3.106225 5.627734 4.901542 5 1 0 3.255451 5.388008 3.965265 6 7 0 5.272915 7.439828 0.955625 7 7 0 4.363266 6.039325 2.465105 8 7 0 4.956404 7.080651 3.087593 9 7 0 2.048744 7.544110 8.478209 10 7 0 -0.372914 9.400892 15.457669 11 6 0 4.576224 6.301021 1.188007 12 6 0 5.490151 7.904715 2.173833 13 6 0 4.935426 7.172750 4.539301 14 6 0 3.532495 6.929906 5.061229 15 6 0 2.417077 8.010127 4.922018 16 6 0 1.059368 7.519462 4.584761 17 6 0 0.115825 8.375069 4.148245 18 6 0 0.349389 9.805980 4.257548 19 6 0 1.638392 10.186028 4.202707 20 6 0 2.662334 9.349266 4.360350 21 6 0 3.065459 7.582012 6.293756 22 6 0 2.282561 6.923125 7.359865 23 6 0 0.985110 5.532057 8.862339 24 6 0 1.313415 6.768401 9.347572 25 6 0 0.950694 7.317984 10.667574 26 6 0 0.329338 6.523602 11.640412 27 6 0 -0.014680 7.054615 12.873211 28 6 0 0.265976 8.398114 13.149943 29 6 0 0.891227 9.200901 12.189878 30 6 0 1.229535 8.659356 10.958761 31 6 0 -0.087924 8.953639 14.428305 32 1 0 4.216094 5.648193 0.406204 33 1 0 6.011119 8.812973 2.439976 34 1 0 0.827466 6.468506 4.705274 35 1 0 -0.477403 10.443491 4.565396 36 1 0 3.693255 8.374103 6.689690 37 1 0 0.411230 4.748239 9.334512 38 1 0 0.117316 5.478773 11.441307 39 1 0 -0.494770 6.436568 13.623373 40 1 0 1.106800 10.240129 12.411433 41 1 0 1.713465 9.271401 10.207077 42 1 0 5.320181 8.149276 4.822493 43 1 0 5.578065 6.392578 4.956279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127759 0.000000 3 F 5.946434 5.277992 0.000000 4 O 2.826997 4.930445 4.195706 0.000000 5 H 3.701808 5.062923 4.278846 0.977932 0.000000 6 N 7.611596 7.022967 3.892611 4.852679 4.163900 7 N 5.593732 5.957445 3.873984 2.772325 1.975335 8 N 5.646556 6.176328 2.861599 2.970613 2.555111 9 N 2.567143 5.634089 5.378441 4.193247 5.145055 10 N 9.353089 11.739643 12.348738 11.737672 12.702111 11 C 6.847898 6.485816 4.320861 4.050254 3.207990 12 C 6.915916 6.809391 2.893678 4.278801 3.812732 13 C 4.690461 6.138968 2.742330 2.421625 2.517367 14 C 3.350096 4.911620 2.962165 1.379442 1.911895 15 C 3.673690 3.695939 2.421526 2.480149 2.914406 16 C 3.531384 2.338355 3.596066 2.805104 3.122444 17 C 4.633713 1.341475 3.983952 4.130109 4.337427 18 C 5.564369 2.407507 3.567238 5.047039 5.296140 19 C 5.766089 3.570407 2.346286 4.839519 5.068753 20 C 5.092676 4.064396 1.349499 3.786784 4.024854 21 C 2.868184 4.863622 3.271191 2.399818 3.204937 22 C 1.743842 5.001651 4.693303 2.898243 3.850508 23 C 1.714255 5.959263 7.075317 4.494018 5.399679 24 C 2.543381 6.138791 6.690627 4.927725 5.886104 25 C 3.989076 7.167233 7.754833 6.383603 7.345588 26 C 4.701287 8.065802 9.090350 7.343436 8.292140 27 C 6.077432 9.150334 10.142782 8.678914 9.634461 28 C 6.764097 9.430002 10.036843 9.153040 10.117115 29 C 6.301647 8.686162 8.853556 8.413892 9.368669 30 C 4.985233 7.535823 7.631965 7.028699 7.982170 31 C 8.197730 10.693210 11.302275 10.584113 11.548467 32 H 7.360167 6.738863 5.279064 4.630366 3.695598 33 H 7.417534 7.311991 2.681652 4.964219 4.653021 34 H 2.934843 2.588892 4.472313 2.436834 2.758660 35 H 6.173367 2.683118 4.499247 6.012229 6.312866 36 H 3.746030 5.608855 3.088045 3.329357 4.065824 37 H 2.444979 6.542024 8.104420 5.261913 6.109640 38 H 4.422632 8.091752 9.417737 7.191960 8.108473 39 H 6.775681 9.925176 11.156940 9.470571 10.413582 40 H 7.129393 9.154727 9.004809 9.037165 9.974845 41 H 4.921700 7.098972 6.709301 6.585195 7.511237 42 H 5.273817 6.513180 2.260237 3.356490 3.552823 43 H 4.718877 6.960422 3.799046 2.588045 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616556 6.142315 0.000000 10 N 15.685358 14.231594 13.667624 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815400 15.418380 12 C 1.321871 2.198724 1.341240 7.191557 14.597068 13 C 3.609427 2.431935 1.454778 4.897534 12.343170 14 C 4.488326 2.867608 2.438336 3.775516 11.377344 15 C 4.920704 3.702450 3.267603 3.605459 10.987184 16 C 5.561560 4.195175 4.197733 4.017264 11.127054 17 C 6.137025 5.131220 5.121690 4.814069 11.366365 18 C 6.382983 5.788933 5.479124 5.081126 11.230696 19 C 5.594185 5.257313 4.679322 5.042622 11.460191 20 C 4.696087 4.176222 3.468326 4.537825 11.505038 21 C 5.778298 4.326980 3.755865 2.409768 9.955302 22 C 7.086854 5.391578 5.042476 1.300380 8.874982 23 C 9.194617 7.252163 7.177535 2.308080 7.765983 24 C 9.303399 7.563167 7.249566 1.377761 6.863454 25 C 10.631011 8.975584 8.576605 2.459708 5.388456 26 C 11.808603 10.034608 9.740162 3.741299 4.831502 27 C 13.043616 11.336926 10.975914 4.879894 3.508956 28 C 13.217002 11.684067 11.179746 5.072738 2.596025 29 C 12.186427 10.799159 10.191797 4.226261 3.509488 30 C 10.858126 9.424809 8.850828 2.840425 4.833000 31 C 14.578865 13.092917 12.552493 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570250 16.176784 33 H 2.152620 3.226325 2.129031 7.332851 14.510750 34 H 5.896215 4.207664 4.476578 4.108952 11.209541 35 H 7.424190 6.873134 6.558876 5.486158 10.942557 36 H 6.020606 4.873112 4.030343 2.567510 9.719336 37 H 10.054172 8.029585 8.069867 3.351358 7.730144 38 H 11.848015 9.945577 9.786078 4.095849 5.635114 39 H 13.955091 12.176422 11.879933 5.845410 3.488081 40 H 12.507347 11.277445 10.570513 4.860661 3.489044 41 H 10.080363 8.798062 8.124229 2.466765 5.651412 42 H 3.931694 3.305277 2.069824 4.942953 12.127854 43 H 4.146696 2.794007 2.086119 5.117238 12.439586 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060384 3.622116 1.516442 0.000000 15 C 4.639591 4.124006 2.681372 1.558979 0.000000 16 C 5.038930 5.058936 3.891799 2.586688 1.482521 17 C 5.741066 5.744817 4.982675 3.820428 2.455131 18 C 6.290703 5.863797 5.295754 4.364615 2.818144 19 C 5.728224 4.914953 4.479237 3.863549 2.420393 20 C 4.797763 3.855403 3.152172 2.664904 1.472724 21 C 5.476498 4.791350 2.596610 1.470540 1.576499 22 C 6.613603 6.176333 3.880153 2.616507 2.672595 23 C 8.507807 8.406011 6.081573 4.784516 4.870060 24 C 8.800163 8.378477 6.033401 4.829403 4.727100 25 C 10.200043 9.648552 7.311286 6.184448 5.969987 26 C 11.284430 10.870032 8.489005 7.328775 7.190634 27 C 12.577293 12.062443 9.693893 8.580505 8.369463 28 C 12.886580 12.165954 9.871597 8.846076 8.513313 29 C 11.959502 11.097358 8.888209 7.934189 7.521166 30 C 10.593853 9.792717 7.559966 6.563193 6.186600 31 C 14.286222 13.505082 11.233788 10.244268 9.875967 32 H 1.080321 3.136817 4.463654 4.876408 5.404422 33 H 3.152183 1.080358 2.873084 4.069458 4.440973 34 H 5.143190 5.496501 4.171192 2.767089 2.224958 35 H 7.355675 6.912067 6.324330 5.354476 3.798217 36 H 5.945235 4.882840 2.758697 2.182529 2.210378 37 H 9.280294 9.329207 7.024290 5.723890 5.842383 38 H 11.211071 10.983562 8.586118 7.380693 7.361914 39 H 13.430252 13.002565 10.608928 9.474838 9.309592 40 H 12.390269 11.378769 9.275648 8.418258 7.923450 41 H 9.917771 8.981326 6.849019 5.938958 5.478844 42 H 4.144757 2.665352 1.087123 2.177080 2.908140 43 H 3.900250 3.168011 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366590 1.344980 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636092 3.732627 4.058228 3.631791 2.650238 22 C 3.090796 4.137317 4.655360 4.585754 3.876530 23 C 4.717305 5.573245 6.314638 6.618035 6.136129 24 C 4.828354 5.572128 6.005379 6.185096 5.775192 25 C 6.087119 6.657033 6.902183 7.105850 6.843749 26 C 7.162883 7.720498 8.079671 8.393238 8.150249 27 C 8.370667 8.825286 9.051641 9.365684 9.214155 28 C 8.646608 9.002979 9.003540 9.226765 9.159922 29 C 7.790591 8.121029 7.973805 8.082304 8.028720 30 C 6.477360 6.906830 6.855338 6.938455 6.787336 31 C 10.013415 10.298344 10.215773 10.443266 10.444336 32 H 5.561197 6.184733 6.860863 6.453675 5.634481 33 H 5.549155 6.153409 6.028666 4.910524 3.897410 34 H 1.082964 2.109905 3.401139 3.837987 3.432855 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375731 3.700083 2.727557 37 H 5.537138 6.335497 7.166598 7.576998 7.139973 38 H 7.215545 7.847120 8.389575 8.767511 8.461548 39 H 9.234961 9.690648 9.989205 10.361360 10.210520 40 H 8.286197 8.528819 8.200487 8.226099 8.248228 41 H 5.925164 6.329717 6.127265 6.074096 5.923736 42 H 4.313665 5.252705 5.269971 4.253006 2.952575 43 H 4.671886 5.866793 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098632 4.722052 3.021736 2.507080 1.401264 27 C 7.283861 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267448 2.792432 29 C 6.489402 5.518432 4.953962 3.764837 2.422049 30 C 5.127725 4.132241 3.772894 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302927 7.329216 9.053119 9.467232 10.897098 33 H 5.004378 6.455927 8.790445 8.600209 9.774265 34 H 2.961720 3.061182 4.264151 4.677287 6.023771 35 H 4.871054 5.274413 6.687664 6.291464 7.003201 36 H 1.085495 2.131790 4.486834 3.912321 4.945765 37 H 4.931673 3.482992 1.080118 2.212501 2.944770 38 H 6.293841 4.840723 2.721577 2.734505 2.162378 39 H 8.228642 6.868903 5.067112 4.654258 3.406319 40 H 6.951827 6.156563 5.897188 4.634958 3.406515 41 H 4.471689 3.734285 4.039989 2.676527 2.147024 42 H 2.751395 4.143530 6.477888 6.199785 7.344959 43 H 3.084929 4.113278 6.090405 6.132857 7.408632 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919758 13.240232 13.622348 12.748782 11.372911 33 H 11.053139 12.175980 12.160681 11.019273 9.770202 34 H 6.953223 8.232128 8.680501 7.968020 6.638342 35 H 8.128482 8.984341 8.856106 7.845375 6.853604 36 H 6.264977 7.329786 7.313117 6.227923 4.937232 37 H 2.911322 4.245370 5.282064 5.311281 4.313311 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604379 9.719726 9.744400 8.660249 7.392385 43 H 8.499643 9.715704 9.968781 9.065212 7.750986 31 32 33 34 35 31 C 0.000000 32 H 15.035619 0.000000 33 H 13.451325 4.168234 0.000000 34 H 10.077259 5.535135 6.123591 0.000000 35 H 9.982400 7.894471 7.019752 4.186019 0.000000 36 H 8.632458 6.869217 4.860573 3.972651 5.117556 37 H 6.624294 9.746876 9.768083 4.956048 7.481312 38 H 4.586826 11.772943 11.264003 6.845292 8.501780 39 H 2.673777 14.053730 13.154553 9.015643 9.904679 40 H 2.673985 13.224186 11.203530 8.584175 8.006956 41 H 4.600515 10.744669 8.888636 6.237873 6.164598 42 H 11.052883 5.194038 2.567933 4.798251 6.240313 43 H 11.330566 4.807521 3.518186 4.757832 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560005 0.000000 38 H 6.614238 2.249145 0.000000 39 H 8.328839 4.697406 2.460372 0.000000 40 H 6.550584 6.333413 4.958905 4.301268 0.000000 41 H 4.134819 4.787085 4.295933 4.958190 2.483075 42 H 2.486737 7.484862 8.832332 10.686557 8.928396 43 H 3.237848 6.969143 8.527039 10.582994 9.506586 41 42 43 41 H 0.000000 42 H 6.577333 0.000000 43 H 7.126965 1.780559 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): 0.3272160 0.0637436 0.0618389 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 2865.8968669933 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000040 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1773. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2230 2145. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1875 37. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000036 -0.000000102 -0.000001069 2 9 -0.000000225 0.000001454 0.000000327 3 9 -0.000000203 0.000001302 0.000000884 4 8 -0.000000160 0.000000772 -0.000000846 5 1 -0.000000235 0.000001399 -0.000001077 6 7 -0.000000337 0.000002643 -0.000000278 7 7 -0.000000274 0.000002026 -0.000000708 8 7 -0.000000216 0.000001553 -0.000000612 9 7 0.000000072 -0.000000648 0.000000077 10 7 0.000000451 -0.000003911 0.000000995 11 6 -0.000000235 0.000002800 -0.000000787 12 6 -0.000000260 0.000002186 0.000000084 13 6 -0.000000098 0.000001035 -0.000000304 14 6 -0.000000040 0.000000924 -0.000000366 15 6 -0.000000281 0.000000983 0.000000233 16 6 -0.000000047 0.000001026 0.000000001 17 6 -0.000000014 0.000001447 0.000000469 18 6 -0.000000204 0.000001334 0.000001074 19 6 -0.000000081 0.000001073 0.000001305 20 6 0.000000116 0.000001300 0.000000722 21 6 -0.000000032 0.000000226 -0.000000017 22 6 -0.000000020 -0.000000329 -0.000000417 23 6 0.000000037 -0.000000921 -0.000000777 24 6 0.000000116 -0.000001117 -0.000000438 25 6 0.000000187 -0.000001699 -0.000000059 26 6 0.000000197 -0.000002209 -0.000000329 27 6 0.000000274 -0.000002825 -0.000000181 28 6 0.000000330 -0.000002838 0.000000486 29 6 0.000000326 -0.000002393 0.000000791 30 6 0.000000248 -0.000001811 0.000000534 31 6 0.000000447 -0.000003429 0.000000719 32 1 -0.000000393 0.000002977 -0.000000971 33 1 -0.000000184 0.000001953 0.000000341 34 1 -0.000000143 0.000001066 -0.000000444 35 1 -0.000000043 0.000001144 0.000001476 36 1 0.000000018 0.000000056 0.000000236 37 1 0.000000069 -0.000001089 -0.000001266 38 1 0.000000193 -0.000002043 -0.000000879 39 1 0.000000319 -0.000003060 -0.000000400 40 1 0.000000335 -0.000002524 0.000001278 41 1 0.000000195 -0.000001524 0.000000828 42 1 -0.000000087 0.000000921 0.000000074 43 1 -0.000000154 0.000000870 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003911 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 0.000000144 RMS 0.000000039 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 29 127 DE= 2.09D-11 DEPred=-1.63D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00040 0.00213 0.00357 0.00615 0.00864 Eigenvalues --- 0.01164 0.01422 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01898 0.01960 0.02079 0.02086 Eigenvalues --- 0.02120 0.02147 0.02152 0.02183 0.02190 Eigenvalues --- 0.02200 0.02208 0.02248 0.02281 0.02411 Eigenvalues --- 0.02523 0.02534 0.02584 0.02613 0.02867 Eigenvalues --- 0.03097 0.03651 0.04603 0.05368 0.05748 Eigenvalues --- 0.05919 0.05962 0.06716 0.06842 0.07525 Eigenvalues --- 0.08236 0.08426 0.09170 0.10251 0.12471 Eigenvalues --- 0.13090 0.14415 0.15080 0.15827 0.15924 Eigenvalues --- 0.15989 0.15999 0.16005 0.16013 0.16076 Eigenvalues --- 0.16381 0.17050 0.19209 0.20233 0.20983 Eigenvalues --- 0.22013 0.22254 0.22737 0.22897 0.23910 Eigenvalues --- 0.24051 0.24359 0.24570 0.24855 0.24988 Eigenvalues --- 0.25201 0.25953 0.26532 0.27715 0.28991 Eigenvalues --- 0.29857 0.30575 0.30889 0.32395 0.32910 Eigenvalues --- 0.33309 0.33786 0.34385 0.34618 0.34974 Eigenvalues --- 0.35060 0.35281 0.35316 0.35360 0.35421 Eigenvalues --- 0.35435 0.35488 0.35583 0.35732 0.35968 Eigenvalues --- 0.36152 0.36544 0.39303 0.40532 0.42510 Eigenvalues --- 0.42721 0.44748 0.45822 0.46138 0.46617 Eigenvalues --- 0.46803 0.47971 0.48185 0.49087 0.50359 Eigenvalues --- 0.51023 0.51954 0.52145 0.52824 0.53770 Eigenvalues --- 0.54708 0.56099 0.56935 0.58486 0.61484 Eigenvalues --- 0.64569 0.68680 1.29948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.46136911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.02739012D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 0.00000 -0.00000 -0.00000 2.51659 R32 2.79248 -0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 0.00000 0.00000 0.00000 0.00000 2.78759 R37 2.64801 0.00000 0.00000 0.00000 0.00000 2.64801 R38 2.64685 0.00000 0.00000 0.00000 0.00000 2.64685 R39 2.61856 -0.00000 0.00000 -0.00000 -0.00000 2.61856 R40 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R42 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 0.00000 0.00000 0.00000 0.00000 2.64368 R44 2.71757 0.00000 0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 0.00000 0.00000 0.00000 0.00000 1.55344 A2 1.87034 -0.00000 0.00000 -0.00000 -0.00000 1.87034 A3 1.79467 -0.00000 0.00000 -0.00000 -0.00000 1.79467 A4 1.79475 -0.00000 0.00000 -0.00000 -0.00000 1.79475 A5 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A6 2.09724 0.00000 0.00000 0.00000 0.00000 2.09725 A7 2.27403 -0.00000 0.00000 -0.00000 -0.00000 2.27402 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99894 0.00000 0.00000 0.00000 0.00000 1.99894 A10 2.15931 -0.00000 0.00000 0.00000 0.00000 2.15931 A11 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21673 -0.00000 0.00000 -0.00000 -0.00000 2.21673 A14 2.14194 0.00000 0.00000 0.00000 0.00000 2.14195 A15 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A16 1.88779 -0.00000 0.00000 -0.00000 -0.00000 1.88779 A17 1.90382 0.00000 0.00000 0.00000 0.00000 1.90383 A18 1.96234 0.00000 0.00000 0.00000 0.00000 1.96234 A19 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A20 1.91090 0.00000 0.00000 -0.00000 -0.00000 1.91090 A21 1.97927 0.00000 0.00000 -0.00000 -0.00000 1.97927 A22 2.00717 -0.00000 0.00000 0.00000 0.00000 2.00717 A23 2.00148 -0.00000 0.00000 -0.00000 -0.00000 2.00148 A24 2.11791 -0.00000 0.00000 0.00000 0.00000 2.11791 A25 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A26 2.03335 0.00000 0.00000 0.00000 0.00000 2.03335 A27 2.14713 -0.00000 0.00000 -0.00000 -0.00000 2.14713 A28 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A29 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A30 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A31 2.10042 -0.00000 0.00000 0.00000 0.00000 2.10042 A32 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A33 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A34 2.11021 -0.00000 0.00000 -0.00000 -0.00000 2.11021 A35 2.07440 0.00000 0.00000 0.00000 0.00000 2.07440 A36 2.08110 0.00000 0.00000 0.00000 0.00000 2.08110 A37 2.01416 -0.00000 0.00000 -0.00000 -0.00000 2.01415 A38 2.06650 0.00000 0.00000 0.00000 0.00000 2.06650 A39 2.18219 0.00000 0.00000 0.00000 0.00000 2.18219 A40 2.15857 0.00000 0.00000 0.00000 0.00000 2.15858 A41 2.06166 -0.00000 0.00000 0.00000 0.00000 2.06167 A42 2.13118 0.00000 0.00000 0.00000 0.00000 2.13119 A43 2.08110 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A44 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3.12743 -0.00000 0.00000 -0.00000 -0.00000 3.12742 D5 -0.89478 -0.00000 0.00000 -0.00001 -0.00001 -0.89479 D6 1.65036 -0.00000 0.00000 -0.00001 -0.00001 1.65035 D7 2.87010 -0.00000 0.00000 -0.00001 -0.00001 2.87009 D8 -0.00694 -0.00000 0.00000 -0.00000 -0.00000 -0.00694 D9 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D10 0.00581 0.00000 0.00000 0.00000 0.00000 0.00581 D11 -3.13010 -0.00000 0.00000 -0.00000 -0.00000 -3.13010 D12 -0.00114 -0.00000 0.00000 0.00000 0.00000 -0.00114 D13 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D14 0.00510 0.00000 0.00000 -0.00000 -0.00000 0.00510 D15 -3.13624 0.00000 0.00000 -0.00000 -0.00000 -3.13624 D16 -0.00313 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D17 3.13306 0.00000 0.00000 0.00000 0.00000 3.13306 D18 -3.13736 0.00000 0.00000 0.00000 0.00000 -3.13736 D19 -0.00117 0.00000 0.00000 0.00001 0.00001 -0.00117 D20 -0.83326 0.00000 0.00000 0.00001 0.00001 -0.83325 D21 -2.98573 0.00000 0.00000 0.00001 0.00001 -2.98571 D22 1.22034 0.00000 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-2.56092 D41 2.45235 -0.00000 0.00000 -0.00000 -0.00000 2.45235 D42 -0.06735 -0.00000 0.00000 -0.00000 -0.00000 -0.06735 D43 0.07414 -0.00000 0.00000 -0.00000 -0.00000 0.07413 D44 2.66745 0.00000 0.00000 -0.00000 -0.00000 2.66745 D45 -2.39448 -0.00000 0.00000 -0.00000 -0.00000 -2.39449 D46 0.19883 -0.00000 0.00000 -0.00000 -0.00000 0.19883 D47 -2.87590 -0.00000 0.00000 0.00000 0.00000 -2.87590 D48 0.28043 0.00000 0.00000 0.00000 0.00000 0.28044 D49 -0.28707 -0.00000 0.00000 -0.00000 -0.00000 -0.28707 D50 2.86927 -0.00000 0.00000 -0.00000 -0.00000 2.86927 D51 2.29126 0.00000 0.00000 0.00000 0.00000 2.29126 D52 -0.83559 0.00000 0.00000 0.00000 0.00000 -0.83559 D53 0.07328 0.00000 0.00000 0.00000 0.00000 0.07328 D54 3.07234 0.00000 0.00000 -0.00000 -0.00000 3.07233 D55 -2.47346 0.00000 0.00000 0.00000 0.00000 -2.47345 D56 0.52560 0.00000 0.00000 0.00000 0.00000 0.52560 D57 1.24221 0.00000 0.00000 0.00000 0.00000 1.24221 D58 -2.04192 -0.00000 0.00000 -0.00000 -0.00000 -2.04192 D59 -0.20288 0.00000 0.00000 -0.00000 -0.00000 -0.20288 D60 -2.55640 0.00000 0.00000 -0.00000 -0.00000 -2.55640 D61 2.32291 0.00000 0.00000 0.00000 0.00000 2.32291 D62 -0.03062 0.00000 0.00000 0.00000 0.00000 -0.03061 D63 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D64 -0.20872 -0.00000 0.00000 0.00000 0.00000 -0.20872 D65 -0.02157 -0.00000 0.00000 -0.00000 -0.00000 -0.02157 D66 2.91803 -0.00000 0.00000 -0.00000 -0.00000 2.91802 D67 -2.83055 -0.00000 0.00000 -0.00000 -0.00000 -2.83055 D68 0.51542 0.00000 0.00000 0.00000 0.00000 0.51542 D69 0.50887 -0.00000 0.00000 -0.00000 -0.00000 0.50887 D70 -2.42834 0.00000 0.00000 0.00000 0.00000 -2.42834 D71 -0.27323 0.00000 0.00000 0.00000 0.00000 -0.27323 D72 2.64857 -0.00000 0.00000 -0.00000 -0.00000 2.64857 D73 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 D74 -0.25356 -0.00000 0.00000 -0.00000 -0.00000 -0.25356 D75 -0.12377 0.00000 0.00000 0.00001 0.00001 -0.12376 D76 3.00471 0.00000 0.00000 0.00001 0.00001 3.00473 D77 1.19503 0.00000 0.00000 0.00001 0.00001 1.19504 D78 -1.95967 0.00000 0.00000 0.00001 0.00001 -1.95966 D79 -2.73951 0.00000 0.00000 0.00001 0.00001 -2.73950 D80 0.38898 0.00000 0.00000 0.00001 0.00001 0.38899 D81 0.00978 -0.00000 0.00000 -0.00000 -0.00000 0.00978 D82 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D83 -3.12743 0.00000 0.00000 0.00000 0.00000 -3.12743 D84 0.00656 -0.00000 0.00000 0.00000 0.00000 0.00657 D85 -3.02175 -0.00000 0.00000 0.00002 0.00002 -3.02173 D86 0.12079 0.00000 0.00000 0.00002 0.00002 0.12081 D87 0.12776 0.00000 0.00000 0.00002 0.00002 0.12778 D88 -3.01288 0.00000 0.00000 0.00002 0.00002 -3.01286 D89 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D90 0.01647 0.00000 0.00000 0.00000 0.00000 0.01647 D91 0.00695 0.00000 0.00000 0.00000 0.00000 0.00695 D92 -3.12607 -0.00000 0.00000 0.00000 0.00000 -3.12607 D93 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D94 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D95 -0.00548 -0.00000 0.00000 -0.00000 -0.00000 -0.00548 D96 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12956 0.00000 0.00000 -0.00000 -0.00000 3.12956 D100 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14059 D103 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 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 0.000021 0.000004 NO Predicted change in Energy=-6.768577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618140 5.312583 7.284435 2 9 0 -1.113998 7.942126 3.832632 3 9 0 3.890595 9.618381 3.870325 4 8 0 3.106225 5.627729 4.901542 5 1 0 3.255437 5.388008 3.965262 6 7 0 5.272900 7.439836 0.955617 7 7 0 4.363242 6.039334 2.465093 8 7 0 4.956400 7.080646 3.087585 9 7 0 2.048752 7.544106 8.478211 10 7 0 -0.372948 9.400902 15.457652 11 6 0 4.576194 6.301037 1.187995 12 6 0 5.490152 7.904710 2.173828 13 6 0 4.935431 7.172738 4.539294 14 6 0 3.532502 6.929900 5.061230 15 6 0 2.417087 8.010125 4.922027 16 6 0 1.059375 7.519466 4.584774 17 6 0 0.115834 8.375078 4.148262 18 6 0 0.349403 9.805987 4.257567 19 6 0 1.638408 10.186028 4.202723 20 6 0 2.662349 9.349264 4.360359 21 6 0 3.065474 7.582003 6.293761 22 6 0 2.282575 6.923117 7.359870 23 6 0 0.985125 5.532050 8.862344 24 6 0 1.313423 6.768397 9.347574 25 6 0 0.950695 7.317983 10.667572 26 6 0 0.329357 6.523596 11.640418 27 6 0 -0.014670 7.054612 12.873213 28 6 0 0.265959 8.398120 13.149933 29 6 0 0.891193 9.200911 12.189861 30 6 0 1.229510 8.659363 10.958748 31 6 0 -0.087950 8.953648 14.428291 32 1 0 4.216049 5.648221 0.406191 33 1 0 6.011136 8.812958 2.439974 34 1 0 0.827468 6.468511 4.705285 35 1 0 -0.477384 10.443501 4.565422 36 1 0 3.693275 8.374091 6.689693 37 1 0 0.411244 4.748232 9.334516 38 1 0 0.117358 5.478761 11.441322 39 1 0 -0.494745 6.436562 13.623381 40 1 0 1.106745 10.240146 12.411406 41 1 0 1.713426 9.271412 10.207058 42 1 0 5.320192 8.149261 4.822487 43 1 0 5.578068 6.392562 4.956266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127769 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826993 4.930445 4.195706 0.000000 5 H 3.701802 5.062911 4.278842 0.977932 0.000000 6 N 7.611597 7.022960 3.892601 4.852683 4.163906 7 N 5.593729 5.957427 3.873970 2.772326 1.975339 8 N 5.646554 6.176324 2.861594 2.970615 2.555116 9 N 2.567143 5.634076 5.378440 4.193246 5.145052 10 N 9.353088 11.739603 12.348735 11.737672 12.702107 11 C 6.847898 6.485797 4.320845 4.050257 3.207995 12 C 6.915916 6.809392 2.893675 4.278805 3.812739 13 C 4.690458 6.138967 2.742329 2.421626 2.517371 14 C 3.350095 4.911620 2.962164 1.379442 1.911894 15 C 3.673693 3.695939 2.421526 2.480150 2.914400 16 C 3.531391 2.338355 3.596065 2.805105 3.122435 17 C 4.633722 1.341475 3.983952 4.130109 4.337417 18 C 5.564378 2.407507 3.567238 5.047040 5.296132 19 C 5.766092 3.570406 2.346286 4.839517 5.068744 20 C 5.092679 4.064397 1.349498 3.786784 4.024848 21 C 2.868184 4.863623 3.271192 2.399817 3.204935 22 C 1.743841 5.001649 4.693303 2.898242 3.850504 23 C 1.714256 5.959261 7.075318 4.494016 5.399674 24 C 2.543381 6.138778 6.690626 4.927723 5.886099 25 C 3.989076 7.167211 7.754832 6.383602 7.345584 26 C 4.701287 8.065793 9.090350 7.343434 8.292136 27 C 6.077431 9.150317 10.142781 8.678912 9.634457 28 C 6.764096 9.429968 10.036839 9.153039 10.117111 29 C 6.301646 8.686115 8.853552 8.413892 9.368666 30 C 4.985233 7.535780 7.631961 7.028699 7.982167 31 C 8.197729 10.693172 11.302271 10.584112 11.548463 32 H 7.360165 6.738835 5.279045 4.630369 3.695602 33 H 7.417536 7.312002 2.681661 4.964223 4.653028 34 H 2.934850 2.588891 4.472313 2.436835 2.758650 35 H 6.173376 2.683120 4.499247 6.012229 6.312857 36 H 3.746029 5.608855 3.088046 3.329357 4.065823 37 H 2.444980 6.542022 8.104420 5.261910 6.109635 38 H 4.422632 8.091759 9.417737 7.191956 8.108468 39 H 6.775681 9.925168 11.156939 9.470569 10.413577 40 H 7.129392 9.154669 9.004804 9.037166 9.974842 41 H 4.921700 7.098918 6.709295 6.585197 7.511234 42 H 5.273814 6.513181 2.260238 3.356490 3.552826 43 H 4.718872 6.960420 3.799045 2.588044 2.717689 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616554 6.142317 0.000000 10 N 15.685356 14.231592 13.667630 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191558 14.597072 13 C 3.609427 2.431936 1.454778 4.897539 12.343182 14 C 4.488326 2.867605 2.438336 3.775516 11.377346 15 C 4.920702 3.702440 3.267602 3.605453 10.987172 16 C 5.561556 4.195161 4.197731 4.017254 11.127032 17 C 6.137018 5.131202 5.121687 4.814057 11.366333 18 C 6.382975 5.788915 5.479121 5.081115 11.230663 19 C 5.594175 5.257294 4.679316 5.042612 11.460166 20 C 4.696079 4.176207 3.468322 4.537819 11.505025 21 C 5.778297 4.326976 3.755865 2.409768 9.955302 22 C 7.086853 5.391575 5.042477 1.300380 8.874982 23 C 9.194618 7.252161 7.177536 2.308080 7.765981 24 C 9.303398 7.563165 7.249568 1.377761 6.863454 25 C 10.631010 8.975582 8.576608 2.459708 5.388455 26 C 11.808602 10.034606 9.740163 3.741298 4.831501 27 C 13.043614 11.336924 10.975916 4.879893 3.508955 28 C 13.217000 11.684065 11.179750 5.072738 2.596025 29 C 12.186425 10.799157 10.191804 4.226262 3.509488 30 C 10.858125 9.424807 8.850834 2.840426 4.833000 31 C 14.578863 13.092915 12.552498 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570243 16.176774 33 H 2.152619 3.226326 2.129031 7.332856 14.510760 34 H 5.896214 4.207653 4.476577 4.108943 11.209519 35 H 7.424181 6.873117 6.558873 5.486144 10.942513 36 H 6.020604 4.873109 4.030344 2.567513 9.719342 37 H 10.054172 8.029583 8.069867 3.351359 7.730142 38 H 11.848014 9.945574 9.786076 4.095847 5.635113 39 H 13.955089 12.176420 11.879934 5.845409 3.488080 40 H 12.507345 11.277444 10.570522 4.860662 3.489045 41 H 10.080361 8.798061 8.124238 2.466767 5.651412 42 H 3.931692 3.305276 2.069823 4.942960 12.127868 43 H 4.146697 2.794014 2.086121 5.117247 12.439607 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639582 4.124008 2.681372 1.558979 0.000000 16 C 5.038918 5.058938 3.891799 2.586688 1.482521 17 C 5.741049 5.744818 4.982674 3.820428 2.455131 18 C 6.290684 5.863798 5.295754 4.364615 2.818145 19 C 5.728204 4.914953 4.479236 3.863547 2.420391 20 C 4.797748 3.855402 3.152171 2.664903 1.472724 21 C 5.476494 4.791351 2.596611 1.470540 1.576498 22 C 6.613600 6.176334 3.880155 2.616507 2.672593 23 C 8.507806 8.406012 6.081574 4.784516 4.870059 24 C 8.800160 8.378478 6.033406 4.829403 4.727095 25 C 10.200039 9.648555 7.311293 6.184449 5.969979 26 C 11.284427 10.870032 8.489008 7.328775 7.190630 27 C 12.577290 12.062445 9.693898 8.580505 8.369456 28 C 12.886575 12.165958 9.871607 8.846078 8.513302 29 C 11.959496 11.097364 8.888223 7.934191 7.521152 30 C 10.593847 9.792722 7.559980 6.563196 6.186586 31 C 14.286217 13.505086 11.233799 10.244269 9.875955 32 H 1.080321 3.136817 4.463654 4.876405 5.404409 33 H 3.152182 1.080358 2.873083 4.069462 4.440982 34 H 5.143182 5.496504 4.171192 2.767089 2.224958 35 H 7.355656 6.912067 6.324329 5.354476 3.798217 36 H 5.945231 4.882840 2.758698 2.182528 2.210378 37 H 9.280292 9.329208 7.024290 5.723889 5.842381 38 H 11.211069 10.983560 8.586115 7.380690 7.361913 39 H 13.430250 13.002566 10.608930 9.474837 9.309588 40 H 12.390263 11.378776 9.275666 8.418261 7.923433 41 H 9.917765 8.981332 6.849036 5.938962 5.478826 42 H 4.144755 2.665350 1.087123 2.177080 2.908142 43 H 3.900255 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442959 2.734732 2.359847 1.331720 0.000000 21 C 2.636092 3.732628 4.058229 3.631790 2.650238 22 C 3.090794 4.137316 4.655359 4.585751 3.876529 23 C 4.717303 5.573244 6.314638 6.618033 6.136129 24 C 4.828344 5.572117 6.005369 6.185087 5.775187 25 C 6.087105 6.657015 6.902165 7.105836 6.843741 26 C 7.162877 7.720491 8.079664 8.393231 8.150246 27 C 8.370656 8.825272 9.051628 9.365673 9.214149 28 C 8.646588 9.002952 9.003511 9.226743 9.159910 29 C 7.790564 8.120991 7.973765 8.082274 8.028704 30 C 6.477334 6.906794 6.855301 6.938427 6.787321 31 C 10.013394 10.298313 10.215741 10.443242 10.444324 32 H 5.561178 6.184708 6.860836 6.453649 5.634461 33 H 5.549165 6.153420 6.028679 4.910536 3.897420 34 H 1.082964 2.109905 3.401139 3.837984 3.432856 35 H 3.303329 2.191873 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375733 3.700083 2.727557 37 H 5.537136 6.335497 7.166598 7.576996 7.139973 38 H 7.215548 7.847125 8.389580 8.767512 8.461549 39 H 9.234955 9.690641 9.989198 10.361353 10.210517 40 H 8.286165 8.528771 8.200436 8.226061 8.248208 41 H 5.925131 6.329670 6.127216 6.074059 5.923715 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098631 4.722051 3.021736 2.507080 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489403 5.518433 4.953961 3.764837 2.422049 30 C 5.127726 4.132242 3.772893 2.485695 1.400650 31 C 8.831538 7.726902 6.621071 5.705511 4.230507 32 H 6.302921 7.329211 9.053116 9.467225 10.897091 33 H 5.004383 6.455931 8.790449 8.600214 9.774272 34 H 2.961721 3.061179 4.264148 4.677277 6.023757 35 H 4.871054 5.274412 6.687663 6.291451 7.003179 36 H 1.085495 2.131792 4.486835 3.912324 4.945769 37 H 4.931673 3.482992 1.080118 2.212502 2.944770 38 H 6.293839 4.840721 2.721577 2.734504 2.162378 39 H 8.228641 6.868902 5.067112 4.654258 3.406319 40 H 6.951829 6.156564 5.897186 4.634958 3.406515 41 H 4.471692 3.734287 4.039989 2.676528 2.147024 42 H 2.751396 4.143532 6.477890 6.199790 7.344967 43 H 3.084930 4.113280 6.090407 6.132865 7.408644 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919753 13.240225 13.622339 12.748771 11.372900 33 H 11.053143 12.175985 12.160690 11.019284 9.770213 34 H 6.953216 8.232117 8.680481 7.967995 6.638318 35 H 8.128472 8.984324 8.856070 7.845323 6.853558 36 H 6.264978 7.329788 7.313123 6.227932 4.937241 37 H 2.911324 4.245370 5.282063 5.311280 4.313309 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393863 2.147683 1.083428 42 H 8.604383 9.719732 9.744411 8.660266 7.392401 43 H 8.499648 9.715713 9.968798 9.065237 7.751009 31 32 33 34 35 31 C 0.000000 32 H 15.035609 0.000000 33 H 13.451334 4.168234 0.000000 34 H 10.077238 5.535121 6.123600 0.000000 35 H 9.982359 7.894443 7.019765 4.186019 0.000000 36 H 8.632464 6.869211 4.860576 3.972651 5.117556 37 H 6.624293 9.746872 9.768086 4.956045 7.481312 38 H 4.586826 11.772939 11.264003 6.845294 8.501786 39 H 2.673777 14.053725 13.154556 9.015636 9.904670 40 H 2.673985 13.224173 11.203544 8.584144 8.006890 41 H 4.600514 10.744656 8.888650 6.237843 6.164536 42 H 11.052896 5.194036 2.567930 4.798253 6.240314 43 H 11.330586 4.807528 3.518180 4.757831 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614234 2.249149 0.000000 39 H 8.328839 4.697407 2.460373 0.000000 40 H 6.550596 6.333411 4.958905 4.301268 0.000000 41 H 4.134833 4.787083 4.295933 4.958191 2.483075 42 H 2.486738 7.484864 8.832329 10.686560 8.928417 43 H 3.237850 6.969144 8.527036 10.583000 9.506617 41 42 43 41 H 0.000000 42 H 6.577355 0.000000 43 H 7.126995 1.780559 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): 0.3272171 0.0637437 0.0618389 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 2865.8976889166 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000008 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3261. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2230 2145. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3261. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3204 3161. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000128 -0.000000289 -0.000001001 2 9 -0.000000100 0.000001545 0.000000330 3 9 0.000000081 0.000001527 0.000000780 4 8 -0.000000059 0.000001129 -0.000001154 5 1 -0.000000166 0.000001263 -0.000001065 6 7 -0.000000264 0.000002812 -0.000000289 7 7 -0.000000211 0.000002048 -0.000001040 8 7 -0.000000303 0.000001845 -0.000000022 9 7 0.000000043 -0.000000848 -0.000000065 10 7 0.000000523 -0.000003921 0.000000921 11 6 -0.000000458 0.000002318 -0.000000539 12 6 -0.000000137 0.000002042 -0.000000153 13 6 -0.000000187 0.000001048 -0.000000326 14 6 -0.000000219 0.000000771 -0.000000382 15 6 0.000000070 0.000000743 0.000000048 16 6 -0.000000152 0.000001255 0.000000085 17 6 -0.000000169 0.000001075 0.000000507 18 6 0.000000055 0.000001200 0.000001193 19 6 -0.000000110 0.000001646 0.000001085 20 6 -0.000000439 0.000000847 0.000000986 21 6 -0.000000019 0.000000327 -0.000000181 22 6 0.000000057 -0.000000085 -0.000000146 23 6 0.000000128 -0.000000800 -0.000001058 24 6 0.000000100 -0.000001029 -0.000000154 25 6 0.000000179 -0.000001752 -0.000000056 26 6 0.000000311 -0.000002048 -0.000000615 27 6 0.000000276 -0.000002707 -0.000000111 28 6 0.000000373 -0.000002904 0.000000377 29 6 0.000000354 -0.000002396 0.000000770 30 6 0.000000200 -0.000002052 0.000000510 31 6 0.000000300 -0.000003389 0.000001014 32 1 -0.000000346 0.000002980 -0.000001063 33 1 -0.000000235 0.000002074 0.000000420 34 1 -0.000000133 0.000001089 -0.000000465 35 1 -0.000000090 0.000001147 0.000001444 36 1 -0.000000017 0.000000098 0.000000372 37 1 0.000000049 -0.000001092 -0.000001181 38 1 0.000000158 -0.000002066 -0.000000865 39 1 0.000000286 -0.000003056 -0.000000371 40 1 0.000000357 -0.000002534 0.000001327 41 1 0.000000236 -0.000001522 0.000000789 42 1 -0.000000118 0.000000867 0.000000126 43 1 -0.000000077 0.000000795 -0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003921 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 0.000000233 RMS 0.000000069 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 29 128 DE= -1.00D-11 DEPred=-6.77D-12 R= 1.48D+00 Trust test= 1.48D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-8.38656469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.06468 0.93532 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 -0.00000 2.74913 R13 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-0.00000 0.01647 D91 0.00695 0.00000 -0.00000 0.00000 -0.00000 0.00695 D92 -3.12607 -0.00000 -0.00000 -0.00000 -0.00000 -3.12607 D93 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 0.00000 0.00000 0.00000 -0.00548 D96 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13749 D97 -0.00358 -0.00000 0.00000 -0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 -0.00000 0.00000 0.00000 0.00000 3.12956 D100 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 -0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.146912D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618146 5.312582 7.284437 2 9 0 -1.114000 7.942117 3.832635 3 9 0 3.890589 9.618383 3.870323 4 8 0 3.106229 5.627729 4.901543 5 1 0 3.255442 5.388008 3.965263 6 7 0 5.272899 7.439838 0.955616 7 7 0 4.363244 6.039335 2.465094 8 7 0 4.956400 7.080649 3.087584 9 7 0 2.048753 7.544106 8.478211 10 7 0 -0.372948 9.400905 15.457651 11 6 0 4.576196 6.301037 1.187996 12 6 0 5.490149 7.904713 2.173826 13 6 0 4.935431 7.172743 4.539293 14 6 0 3.532503 6.929901 5.061229 15 6 0 2.417085 8.010124 4.922027 16 6 0 1.059374 7.519462 4.584775 17 6 0 0.115831 8.375071 4.148264 18 6 0 0.349397 9.805981 4.257568 19 6 0 1.638401 10.186025 4.202722 20 6 0 2.662343 9.349263 4.360358 21 6 0 3.065474 7.582004 6.293760 22 6 0 2.282577 6.923117 7.359870 23 6 0 0.985130 5.532048 8.862346 24 6 0 1.313425 6.768396 9.347574 25 6 0 0.950696 7.317983 10.667572 26 6 0 0.329339 6.523602 11.640411 27 6 0 -0.014688 7.054618 12.873206 28 6 0 0.265960 8.398121 13.149932 29 6 0 0.891211 9.200906 12.189867 30 6 0 1.229529 8.659358 10.958755 31 6 0 -0.087950 8.953649 14.428290 32 1 0 4.216053 5.648219 0.406192 33 1 0 6.011131 8.812964 2.439971 34 1 0 0.827470 6.468506 4.705288 35 1 0 -0.477392 10.443494 4.565422 36 1 0 3.693273 8.374094 6.689692 37 1 0 0.411253 4.748228 9.334519 38 1 0 0.117324 5.478771 11.441309 39 1 0 -0.494778 6.436573 13.623368 40 1 0 1.106777 10.240137 12.411419 41 1 0 1.713459 9.271402 10.207071 42 1 0 5.320190 8.149267 4.822486 43 1 0 5.578070 6.392568 4.956265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127769 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826994 4.930445 4.195706 0.000000 5 H 3.701803 5.062913 4.278843 0.977932 0.000000 6 N 7.611597 7.022963 3.892602 4.852683 4.163906 7 N 5.593729 5.957429 3.873971 2.772326 1.975338 8 N 5.646554 6.176324 2.861594 2.970615 2.555115 9 N 2.567143 5.634074 5.378440 4.193246 5.145052 10 N 9.353089 11.739600 12.348734 11.737672 12.702108 11 C 6.847898 6.485800 4.320847 4.050257 3.207994 12 C 6.915916 6.809393 2.893675 4.278805 3.812738 13 C 4.690457 6.138967 2.742329 2.421626 2.517370 14 C 3.350095 4.911620 2.962164 1.379442 1.911895 15 C 3.673693 3.695939 2.421526 2.480150 2.914401 16 C 3.531391 2.338355 3.596065 2.805105 3.122436 17 C 4.633722 1.341475 3.983952 4.130109 4.337418 18 C 5.564378 2.407507 3.567238 5.047040 5.296133 19 C 5.766093 3.570406 2.346286 4.839518 5.068745 20 C 5.092679 4.064397 1.349499 3.786784 4.024849 21 C 2.868184 4.863622 3.271192 2.399817 3.204935 22 C 1.743842 5.001648 4.693304 2.898242 3.850505 23 C 1.714255 5.959259 7.075318 4.494016 5.399675 24 C 2.543381 6.138776 6.690626 4.927724 5.886100 25 C 3.989076 7.167209 7.754831 6.383602 7.345584 26 C 4.701287 8.065778 9.090348 7.343436 8.292138 27 C 6.077431 9.150304 10.142779 8.678914 9.634458 28 C 6.764096 9.429966 10.036839 9.153040 10.117111 29 C 6.301647 8.686124 8.853552 8.413892 9.368666 30 C 4.985233 7.535791 7.631962 7.028698 7.982167 31 C 8.197730 10.693170 11.302270 10.584113 11.548463 32 H 7.360165 6.738839 5.279046 4.630368 3.695601 33 H 7.417536 7.312003 2.681661 4.964223 4.653027 34 H 2.934849 2.588891 4.472313 2.436835 2.758652 35 H 6.173377 2.683120 4.499247 6.012230 6.312858 36 H 3.746028 5.608855 3.088047 3.329357 4.065823 37 H 2.444979 6.542022 8.104420 5.261910 6.109635 38 H 4.422632 8.091733 9.417736 7.191960 8.108470 39 H 6.775681 9.925147 11.156937 9.470571 10.413579 40 H 7.129393 9.154686 9.004805 9.037165 9.974842 41 H 4.921700 7.098940 6.709297 6.585195 7.511234 42 H 5.273814 6.513180 2.260238 3.356490 3.552825 43 H 4.718872 6.960420 3.799045 2.588044 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616554 6.142317 0.000000 10 N 15.685356 14.231592 13.667629 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191559 14.597072 13 C 3.609427 2.431936 1.454778 4.897540 12.343182 14 C 4.488326 2.867605 2.438336 3.775516 11.377345 15 C 4.920703 3.702441 3.267602 3.605452 10.987171 16 C 5.561558 4.195162 4.197731 4.017253 11.127031 17 C 6.137020 5.131203 5.121687 4.814056 11.366331 18 C 6.382976 5.788916 5.479121 5.081114 11.230661 19 C 5.594177 5.257296 4.679317 5.042611 11.460165 20 C 4.696081 4.176208 3.468322 4.537819 11.505024 21 C 5.778297 4.326976 3.755865 2.409768 9.955302 22 C 7.086854 5.391575 5.042477 1.300380 8.874982 23 C 9.194618 7.252161 7.177536 2.308080 7.765982 24 C 9.303398 7.563165 7.249568 1.377761 6.863454 25 C 10.631010 8.975582 8.576608 2.459708 5.388455 26 C 11.808603 10.034607 9.740166 3.741299 4.831501 27 C 13.043615 11.336926 10.975918 4.879894 3.508956 28 C 13.217000 11.684066 11.179750 5.072738 2.596025 29 C 12.186425 10.799156 10.191801 4.226261 3.509488 30 C 10.858124 9.424806 8.850832 2.840425 4.833000 31 C 14.578864 13.092915 12.552498 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176774 33 H 2.152619 3.226325 2.129031 7.332856 14.510759 34 H 5.896216 4.207655 4.476577 4.108941 11.209518 35 H 7.424183 6.873118 6.558873 5.486144 10.942512 36 H 6.020605 4.873109 4.030344 2.567513 9.719342 37 H 10.054172 8.029583 8.069867 3.351359 7.730143 38 H 11.848016 9.945578 9.786081 4.095849 5.635113 39 H 13.955091 12.176422 11.879937 5.845410 3.488080 40 H 12.507344 11.277442 10.570518 4.860661 3.489045 41 H 10.080360 8.798058 8.124232 2.466765 5.651412 42 H 3.931692 3.305276 2.069823 4.942959 12.127867 43 H 4.146697 2.794013 2.086120 5.117248 12.439607 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060383 3.622118 1.516442 0.000000 15 C 4.639583 4.124008 2.681372 1.558979 0.000000 16 C 5.038919 5.058939 3.891799 2.586688 1.482521 17 C 5.741051 5.744819 4.982674 3.820428 2.455131 18 C 6.290686 5.863798 5.295754 4.364615 2.818145 19 C 5.728206 4.914953 4.479236 3.863547 2.420391 20 C 4.797749 3.855403 3.152171 2.664903 1.472724 21 C 5.476494 4.791352 2.596611 1.470540 1.576498 22 C 6.613600 6.176334 3.880155 2.616507 2.672593 23 C 8.507806 8.406012 6.081574 4.784516 4.870059 24 C 8.800160 8.378479 6.033406 4.829404 4.727094 25 C 10.200039 9.648555 7.311293 6.184449 5.969979 26 C 11.284428 10.870035 8.489013 7.328776 7.190627 27 C 12.577290 12.062447 9.693901 8.580506 8.369453 28 C 12.886576 12.165958 9.871607 8.846078 8.513302 29 C 11.959496 11.097362 8.888219 7.934190 7.521154 30 C 10.593847 9.792720 7.559975 6.563194 6.186589 31 C 14.286217 13.505086 11.233799 10.244270 9.875954 32 H 1.080321 3.136817 4.463654 4.876405 5.404410 33 H 3.152182 1.080358 2.873083 4.069462 4.440982 34 H 5.143184 5.496505 4.171192 2.767089 2.224958 35 H 7.355658 6.912068 6.324329 5.354476 3.798217 36 H 5.945232 4.882840 2.758698 2.182528 2.210378 37 H 9.280292 9.329208 7.024290 5.723889 5.842381 38 H 11.211070 10.983565 8.586124 7.380694 7.361908 39 H 13.430251 13.002569 10.608936 9.474839 9.309583 40 H 12.390262 11.378772 9.275659 8.418259 7.923437 41 H 9.917764 8.981328 6.849027 5.938959 5.478832 42 H 4.144755 2.665350 1.087123 2.177080 2.908142 43 H 3.900255 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442958 2.734732 2.359847 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090794 4.137315 4.655359 4.585751 3.876529 23 C 4.717302 5.573243 6.314637 6.618033 6.136129 24 C 4.828343 5.572115 6.005367 6.185087 5.775186 25 C 6.087103 6.657013 6.902163 7.105835 6.843741 26 C 7.162868 7.720479 8.079653 8.393224 8.150242 27 C 8.370649 8.825262 9.051617 9.365666 9.214145 28 C 8.646587 9.002950 9.003509 9.226742 9.159910 29 C 7.790569 8.120998 7.973773 8.082280 8.028707 30 C 6.477340 6.906803 6.855311 6.938434 6.787324 31 C 10.013393 10.298312 10.215740 10.443241 10.444323 32 H 5.561181 6.184711 6.860839 6.453651 5.634463 33 H 5.549165 6.153420 6.028679 4.910535 3.897420 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375733 3.700083 2.727557 37 H 5.537136 6.335496 7.166598 7.576996 7.139973 38 H 7.215534 7.847106 8.389562 8.767500 8.461542 39 H 9.234944 9.690625 9.989182 10.361342 10.210511 40 H 8.286173 8.528785 8.200451 8.226072 8.248213 41 H 5.925144 6.329689 6.127236 6.074074 5.923723 42 H 4.313666 5.252706 5.269973 4.253006 2.952575 43 H 4.671885 5.866792 6.283199 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098633 4.722052 3.021735 2.507080 1.401264 27 C 7.283861 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267448 2.792432 29 C 6.489402 5.518432 4.953962 3.764838 2.422049 30 C 5.127725 4.132241 3.772894 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302922 7.329211 9.053116 9.467226 10.897091 33 H 5.004383 6.455931 8.790449 8.600214 9.774272 34 H 2.961720 3.061178 4.264146 4.677276 6.023756 35 H 4.871055 5.274412 6.687662 6.291450 7.003177 36 H 1.085495 2.131792 4.486835 3.912324 4.945769 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293841 4.840723 2.721576 2.734505 2.162378 39 H 8.228642 6.868903 5.067112 4.654258 3.406319 40 H 6.951828 6.156563 5.897188 4.634958 3.406515 41 H 4.471690 3.734286 4.039990 2.676528 2.147024 42 H 2.751396 4.143532 6.477889 6.199790 7.344967 43 H 3.084930 4.113280 6.090407 6.132865 7.408644 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919753 13.240225 13.622339 12.748772 11.372901 33 H 11.053146 12.175987 12.160689 11.019281 9.770210 34 H 6.953208 8.232110 8.680480 7.967999 6.638323 35 H 8.128458 8.984311 8.856068 7.845334 6.853570 36 H 6.264981 7.329790 7.313122 6.227929 4.937237 37 H 2.911322 4.245369 5.282064 5.311282 4.313311 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604387 9.719736 9.744411 8.660261 7.392395 43 H 8.499656 9.715719 9.968799 9.065231 7.751002 31 32 33 34 35 31 C 0.000000 32 H 15.035610 0.000000 33 H 13.451334 4.168234 0.000000 34 H 10.077237 5.535124 6.123600 0.000000 35 H 9.982358 7.894446 7.019765 4.186019 0.000000 36 H 8.632464 6.869212 4.860576 3.972651 5.117557 37 H 6.624294 9.746872 9.768086 4.956045 7.481312 38 H 4.586826 11.772940 11.264009 6.845280 8.501763 39 H 2.673777 14.053725 13.154560 9.015626 9.904650 40 H 2.673985 13.224174 11.203539 8.584152 8.006910 41 H 4.600514 10.744658 8.888644 6.237853 6.164562 42 H 11.052895 5.194036 2.567931 4.798252 6.240314 43 H 11.330586 4.807527 3.518180 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614240 2.249144 0.000000 39 H 8.328843 4.697406 2.460372 0.000000 40 H 6.550590 6.333414 4.958905 4.301268 0.000000 41 H 4.134825 4.787086 4.295933 4.958191 2.483075 42 H 2.486738 7.484863 8.832338 10.686567 8.928409 43 H 3.237850 6.969144 8.527049 10.583010 9.506606 41 42 43 41 H 0.000000 42 H 6.577344 0.000000 43 H 7.126982 1.780559 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): 0.3272171 0.0637437 0.0618389 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 2865.8976509593 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000014 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2303 1640. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 420. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2279 1518. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000224 -0.000000987 2 9 -0.000000053 0.000001544 0.000000350 3 9 -0.000000024 0.000001442 0.000000823 4 8 -0.000000108 0.000001009 -0.000001095 5 1 -0.000000188 0.000001306 -0.000001066 6 7 -0.000000303 0.000002749 -0.000000194 7 7 -0.000000267 0.000002040 -0.000000935 8 7 -0.000000207 0.000001872 -0.000000142 9 7 0.000000083 -0.000000787 -0.000000071 10 7 0.000000488 -0.000003916 0.000000950 11 6 -0.000000412 0.000002448 -0.000000708 12 6 -0.000000168 0.000002027 -0.000000102 13 6 -0.000000135 0.000001043 -0.000000367 14 6 -0.000000149 0.000000781 -0.000000389 15 6 0.000000067 0.000000813 0.000000127 16 6 -0.000000200 0.000001185 0.000000039 17 6 -0.000000256 0.000001208 0.000000449 18 6 0.000000040 0.000001223 0.000001170 19 6 -0.000000105 0.000001411 0.000001177 20 6 -0.000000286 0.000001104 0.000000845 21 6 -0.000000041 0.000000316 -0.000000051 22 6 0.000000045 -0.000000139 -0.000000234 23 6 0.000000094 -0.000000823 -0.000001010 24 6 0.000000091 -0.000001127 -0.000000233 25 6 0.000000194 -0.000001729 -0.000000064 26 6 0.000000293 -0.000002117 -0.000000471 27 6 0.000000348 -0.000002615 -0.000000069 28 6 0.000000337 -0.000002880 0.000000458 29 6 0.000000238 -0.000002447 0.000000839 30 6 0.000000176 -0.000001926 0.000000534 31 6 0.000000394 -0.000003466 0.000000770 32 1 -0.000000371 0.000002982 -0.000001040 33 1 -0.000000221 0.000002025 0.000000403 34 1 -0.000000134 0.000001030 -0.000000459 35 1 -0.000000074 0.000001143 0.000001457 36 1 -0.000000005 0.000000099 0.000000332 37 1 0.000000054 -0.000001085 -0.000001200 38 1 0.000000221 -0.000002090 -0.000000859 39 1 0.000000355 -0.000003072 -0.000000385 40 1 0.000000303 -0.000002532 0.000001277 41 1 0.000000185 -0.000001508 0.000000764 42 1 -0.000000109 0.000000886 0.000000123 43 1 -0.000000095 0.000000796 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003916 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000055 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 129 DE= -5.91D-12 DEPred=-1.15D-11 R= 5.15D-01 Trust test= 5.15D-01 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-7.10370259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.38143 0.61857 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 -0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 -0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 -0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 -0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 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-0.00089 D109 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D110 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 0.00000 0.00061 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 0.000016 0.000004 NO Predicted change in Energy=-4.025617D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618117 5.312593 7.284427 2 9 0 -1.114002 7.942116 3.832610 3 9 0 3.890587 9.618387 3.870326 4 8 0 3.106223 5.627733 4.901541 5 1 0 3.255448 5.388008 3.965264 6 7 0 5.272915 7.439829 0.955625 7 7 0 4.363261 6.039327 2.465104 8 7 0 4.956404 7.080650 3.087593 9 7 0 2.048744 7.544109 8.478210 10 7 0 -0.372915 9.400892 15.457669 11 6 0 4.576220 6.301024 1.188006 12 6 0 5.490154 7.904713 2.173834 13 6 0 4.935426 7.172747 4.539301 14 6 0 3.532495 6.929905 5.061229 15 6 0 2.417078 8.010127 4.922019 16 6 0 1.059369 7.519464 4.584761 17 6 0 0.115827 8.375071 4.148244 18 6 0 0.349393 9.805981 4.257547 19 6 0 1.638396 10.186029 4.202707 20 6 0 2.662337 9.349266 4.360351 21 6 0 3.065460 7.582010 6.293757 22 6 0 2.282560 6.923124 7.359866 23 6 0 0.985107 5.532057 8.862339 24 6 0 1.313414 6.768401 9.347572 25 6 0 0.950694 7.317984 10.667574 26 6 0 0.329348 6.523599 11.640416 27 6 0 -0.014671 7.054612 12.873215 28 6 0 0.265975 8.398115 13.149942 29 6 0 0.891217 9.200903 12.189874 30 6 0 1.229526 8.659358 10.958758 31 6 0 -0.087925 8.953639 14.428305 32 1 0 4.216088 5.648199 0.406202 33 1 0 6.011125 8.812969 2.439978 34 1 0 0.827465 6.468507 4.705274 35 1 0 -0.477400 10.443493 4.565394 36 1 0 3.693256 8.374101 6.689691 37 1 0 0.411225 4.748241 9.334511 38 1 0 0.117334 5.478768 11.441314 39 1 0 -0.494754 6.436563 13.623380 40 1 0 1.106783 10.240134 12.411426 41 1 0 1.713449 9.271405 10.207071 42 1 0 5.320183 8.149271 4.822495 43 1 0 5.578064 6.392573 4.956278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127759 0.000000 3 F 5.946433 5.277993 0.000000 4 O 2.826998 4.930444 4.195706 0.000000 5 H 3.701808 5.062920 4.278846 0.977932 0.000000 6 N 7.611597 7.022965 3.892613 4.852679 4.163901 7 N 5.593732 5.957440 3.873983 2.772324 1.975335 8 N 5.646556 6.176325 2.861599 2.970613 2.555111 9 N 2.567143 5.634091 5.378439 4.193247 5.145055 10 N 9.353089 11.739644 12.348735 11.737673 12.702111 11 C 6.847899 6.485811 4.320861 4.050254 3.207990 12 C 6.915917 6.809391 2.893680 4.278802 3.812733 13 C 4.690461 6.138967 2.742330 2.421625 2.517367 14 C 3.350097 4.911620 2.962164 1.379442 1.911895 15 C 3.673690 3.695938 2.421526 2.480149 2.914405 16 C 3.531384 2.338355 3.596066 2.805104 3.122442 17 C 4.633713 1.341475 3.983953 4.130108 4.337425 18 C 5.564369 2.407507 3.567238 5.047038 5.296138 19 C 5.766089 3.570407 2.346286 4.839519 5.068752 20 C 5.092676 4.064396 1.349499 3.786783 4.024853 21 C 2.868184 4.863622 3.271190 2.399818 3.204937 22 C 1.743842 5.001651 4.693301 2.898244 3.850508 23 C 1.714255 5.959263 7.075316 4.494019 5.399680 24 C 2.543381 6.138792 6.690625 4.927726 5.886104 25 C 3.989076 7.167235 7.754831 6.383603 7.345588 26 C 4.701287 8.065810 9.090348 7.343436 8.292140 27 C 6.077432 9.150341 10.142780 8.678914 9.634461 28 C 6.764096 9.430003 10.036840 9.153040 10.117115 29 C 6.301647 8.686157 8.853552 8.413893 9.368670 30 C 4.985233 7.535817 7.631962 7.028700 7.982171 31 C 8.197730 10.693211 11.302272 10.584113 11.548467 32 H 7.360168 6.738856 5.279063 4.630366 3.695599 33 H 7.417535 7.311992 2.681655 4.964219 4.653022 34 H 2.934843 2.588892 4.472314 2.436834 2.758658 35 H 6.173368 2.683118 4.499247 6.012228 6.312863 36 H 3.746030 5.608855 3.088042 3.329357 4.065824 37 H 2.444980 6.542024 8.104418 5.261914 6.109641 38 H 4.422632 8.091765 9.417736 7.191960 8.108473 39 H 6.775681 9.925187 11.156938 9.470571 10.413582 40 H 7.129393 9.154718 9.004805 9.037166 9.974846 41 H 4.921700 7.098961 6.709296 6.585196 7.511238 42 H 5.273817 6.513180 2.260237 3.356489 3.552823 43 H 4.718878 6.960421 3.799046 2.588044 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616556 6.142315 0.000000 10 N 15.685358 14.231593 13.667624 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815400 15.418379 12 C 1.321871 2.198724 1.341240 7.191557 14.597068 13 C 3.609427 2.431935 1.454778 4.897534 12.343171 14 C 4.488326 2.867607 2.438335 3.775516 11.377344 15 C 4.920704 3.702447 3.267602 3.605459 10.987184 16 C 5.561560 4.195171 4.197732 4.017265 11.127054 17 C 6.137023 5.131214 5.121688 4.814070 11.366366 18 C 6.382980 5.788927 5.479121 5.081128 11.230697 19 C 5.594183 5.257308 4.679320 5.042623 11.460191 20 C 4.696087 4.176219 3.468324 4.537824 11.505037 21 C 5.778298 4.326979 3.755864 2.409768 9.955302 22 C 7.086854 5.391578 5.042476 1.300380 8.874982 23 C 9.194618 7.252163 7.177536 2.308080 7.765983 24 C 9.303399 7.563167 7.249566 1.377761 6.863454 25 C 10.631011 8.975584 8.576605 2.459708 5.388456 26 C 11.808603 10.034607 9.740161 3.741298 4.831502 27 C 13.043615 11.336925 10.975912 4.879893 3.508956 28 C 13.217002 11.684067 11.179745 5.072738 2.596025 29 C 12.186427 10.799158 10.191797 4.226261 3.509488 30 C 10.858126 9.424809 8.850829 2.840425 4.833000 31 C 14.578866 13.092916 12.552493 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570249 16.176783 33 H 2.152620 3.226325 2.129031 7.332851 14.510751 34 H 5.896216 4.207661 4.476577 4.108952 11.209540 35 H 7.424187 6.873129 6.558874 5.486161 10.942559 36 H 6.020606 4.873111 4.030343 2.567510 9.719336 37 H 10.054173 8.029586 8.069867 3.351358 7.730143 38 H 11.848015 9.945576 9.786076 4.095848 5.635114 39 H 13.955090 12.176421 11.879931 5.845409 3.488081 40 H 12.507347 11.277445 10.570515 4.860661 3.489044 41 H 10.080363 8.798062 8.124231 2.466766 5.651412 42 H 3.931694 3.305277 2.069824 4.942953 12.127854 43 H 4.146695 2.794008 2.086119 5.117239 12.439588 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060384 3.622117 1.516442 0.000000 15 C 4.639589 4.124006 2.681372 1.558979 0.000000 16 C 5.038927 5.058937 3.891799 2.586688 1.482521 17 C 5.741062 5.744816 4.982674 3.820428 2.455131 18 C 6.290698 5.863796 5.295754 4.364614 2.818144 19 C 5.728220 4.914953 4.479238 3.863549 2.420393 20 C 4.797761 3.855404 3.152173 2.664904 1.472724 21 C 5.476497 4.791351 2.596610 1.470540 1.576499 22 C 6.613603 6.176333 3.880153 2.616507 2.672596 23 C 8.507808 8.406012 6.081573 4.784516 4.870060 24 C 8.800163 8.378477 6.033402 4.829404 4.727101 25 C 10.200043 9.648552 7.311286 6.184448 5.969987 26 C 11.284430 10.870031 8.489004 7.328774 7.190636 27 C 12.577293 12.062442 9.693891 8.580504 8.369464 28 C 12.886580 12.165954 9.871598 8.846077 8.513313 29 C 11.959501 11.097359 8.888212 7.934189 7.521165 30 C 10.593852 9.792718 7.559969 6.563194 6.186598 31 C 14.286222 13.505083 11.233789 10.244269 9.875967 32 H 1.080321 3.136817 4.463654 4.876408 5.404419 33 H 3.152183 1.080358 2.873084 4.069459 4.440975 34 H 5.143189 5.496502 4.171192 2.767088 2.224958 35 H 7.355670 6.912066 6.324329 5.354476 3.798217 36 H 5.945234 4.882840 2.758697 2.182529 2.210378 37 H 9.280295 9.329208 7.024291 5.723890 5.842382 38 H 11.211071 10.983560 8.586114 7.380692 7.361916 39 H 13.430252 13.002564 10.608925 9.474837 9.309594 40 H 12.390268 11.378771 9.275652 8.418259 7.923448 41 H 9.917770 8.981327 6.849023 5.938959 5.478840 42 H 4.144757 2.665352 1.087123 2.177080 2.908141 43 H 3.900250 3.168010 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366590 1.344980 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636092 3.732627 4.058228 3.631792 2.650238 22 C 3.090797 4.137318 4.655361 4.585755 3.876530 23 C 4.717305 5.573246 6.314639 6.618036 6.136129 24 C 4.828354 5.572129 6.005380 6.185098 5.775191 25 C 6.087119 6.657034 6.902184 7.105851 6.843748 26 C 7.162887 7.720504 8.079678 8.393242 8.150250 27 C 8.370670 8.825291 9.051647 9.365688 9.214155 28 C 8.646608 9.002980 9.003541 9.226765 9.159921 29 C 7.790588 8.121025 7.973801 8.082301 8.028718 30 C 6.477356 6.906826 6.855334 6.938452 6.787333 31 C 10.013416 10.298345 10.215774 10.443266 10.444336 32 H 5.561193 6.184727 6.860856 6.453669 5.634478 33 H 5.549157 6.153410 6.028668 4.910526 3.897413 34 H 1.082964 2.109905 3.401139 3.837987 3.432855 35 H 3.303329 2.191872 1.088475 2.162041 3.331264 36 H 3.478289 4.388274 4.375732 3.700084 2.727557 37 H 5.537137 6.335497 7.166598 7.576998 7.139972 38 H 7.215552 7.847130 8.389585 8.767518 8.461551 39 H 9.234966 9.690656 9.989213 10.361365 10.210522 40 H 8.286192 8.528812 8.200480 8.226093 8.248224 41 H 5.925157 6.329707 6.127255 6.074089 5.923730 42 H 4.313666 5.252706 5.269972 4.253007 2.952577 43 H 4.671885 5.866792 6.283198 5.520793 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098632 4.722052 3.021736 2.507079 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267448 2.792432 29 C 6.489402 5.518432 4.953962 3.764837 2.422049 30 C 5.127725 4.132241 3.772893 2.485694 1.400650 31 C 8.831538 7.726903 6.621072 5.705511 4.230507 32 H 6.302926 7.329216 9.053120 9.467232 10.897098 33 H 5.004379 6.455927 8.790446 8.600209 9.774266 34 H 2.961720 3.061182 4.264150 4.677287 6.023771 35 H 4.871055 5.274415 6.687665 6.291466 7.003204 36 H 1.085495 2.131790 4.486834 3.912321 4.945764 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293840 4.840722 2.721578 2.734505 2.162378 39 H 8.228641 6.868903 5.067113 4.654258 3.406319 40 H 6.951828 6.156563 5.897187 4.634957 3.406515 41 H 4.471691 3.734286 4.039988 2.676527 2.147024 42 H 2.751395 4.143530 6.477888 6.199784 7.344959 43 H 3.084929 4.113279 6.090406 6.132858 7.408633 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919759 13.240232 13.622348 12.748781 11.372910 33 H 11.053138 12.175979 12.160682 11.019275 9.770204 34 H 6.953226 8.232130 8.680500 7.968017 6.638339 35 H 8.128490 8.984349 8.856108 7.845371 6.853600 36 H 6.264976 7.329785 7.313117 6.227924 4.937233 37 H 2.911323 4.245370 5.282064 5.311280 4.313309 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393864 2.147683 1.083428 42 H 8.604377 9.719724 9.744400 8.660251 7.392387 43 H 8.499641 9.715702 9.968782 9.065217 7.750991 31 32 33 34 35 31 C 0.000000 32 H 15.035619 0.000000 33 H 13.451326 4.168234 0.000000 34 H 10.077259 5.535133 6.123593 0.000000 35 H 9.982403 7.894464 7.019754 4.186018 0.000000 36 H 8.632459 6.869216 4.860574 3.972651 5.117557 37 H 6.624294 9.746877 9.768084 4.956048 7.481312 38 H 4.586826 11.772944 11.264001 6.845298 8.501793 39 H 2.673777 14.053730 13.154552 9.015647 9.904691 40 H 2.673985 13.224185 11.203532 8.584169 8.006947 41 H 4.600515 10.744667 8.888639 6.237866 6.164586 42 H 11.052883 5.194038 2.567933 4.798252 6.240314 43 H 11.330568 4.807522 3.518185 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614235 2.249147 0.000000 39 H 8.328837 4.697406 2.460372 0.000000 40 H 6.550586 6.333412 4.958905 4.301268 0.000000 41 H 4.134822 4.787083 4.295933 4.958190 2.483075 42 H 2.486737 7.484862 8.832327 10.686554 8.928400 43 H 3.237850 6.969145 8.527034 10.582991 9.506593 41 42 43 41 H 0.000000 42 H 6.577338 0.000000 43 H 7.126973 1.780559 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): 0.3272161 0.0637436 0.0618389 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 2865.8969106414 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000027 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3265 1794. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3330 3250. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 0.000000087 -0.000000078 -0.000001063 2 9 -0.000000220 0.000001471 0.000000344 3 9 -0.000000268 0.000001255 0.000000872 4 8 -0.000000195 0.000000730 -0.000000792 5 1 -0.000000240 0.000001420 -0.000001078 6 7 -0.000000351 0.000002638 -0.000000222 7 7 -0.000000323 0.000001994 -0.000000651 8 7 -0.000000130 0.000001530 -0.000000685 9 7 0.000000054 -0.000000612 0.000000014 10 7 0.000000421 -0.000003914 0.000000977 11 6 -0.000000232 0.000002905 -0.000000825 12 6 -0.000000275 0.000002192 0.000000054 13 6 -0.000000079 0.000001042 -0.000000318 14 6 -0.000000020 0.000000876 -0.000000390 15 6 -0.000000262 0.000001055 0.000000320 16 6 -0.000000053 0.000000998 -0.000000033 17 6 -0.000000049 0.000001449 0.000000456 18 6 -0.000000275 0.000001404 0.000001061 19 6 -0.000000054 0.000000986 0.000001362 20 6 0.000000227 0.000001366 0.000000667 21 6 -0.000000048 0.000000222 -0.000000006 22 6 -0.000000020 -0.000000322 -0.000000419 23 6 0.000000012 -0.000000974 -0.000000742 24 6 0.000000133 -0.000001130 -0.000000495 25 6 0.000000195 -0.000001701 -0.000000054 26 6 0.000000145 -0.000002228 -0.000000275 27 6 0.000000248 -0.000002887 -0.000000212 28 6 0.000000326 -0.000002833 0.000000459 29 6 0.000000350 -0.000002377 0.000000753 30 6 0.000000288 -0.000001754 0.000000568 31 6 0.000000469 -0.000003412 0.000000758 32 1 -0.000000418 0.000002984 -0.000000952 33 1 -0.000000160 0.000001923 0.000000334 34 1 -0.000000147 0.000001049 -0.000000445 35 1 -0.000000032 0.000001128 0.000001483 36 1 0.000000019 0.000000037 0.000000228 37 1 0.000000089 -0.000001091 -0.000001270 38 1 0.000000190 -0.000002035 -0.000000877 39 1 0.000000309 -0.000003050 -0.000000403 40 1 0.000000336 -0.000002526 0.000001282 41 1 0.000000200 -0.000001532 0.000000844 42 1 -0.000000082 0.000000926 0.000000065 43 1 -0.000000165 0.000000875 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003914 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000072 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 130 DE= 2.27D-12 DEPred=-4.03D-12 R=-5.65D-01 Trust test=-5.65D-01 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.10829220D-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: 0.75068 0.24932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 -0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 0.00695 D92 -3.12607 -0.00000 -0.00000 0.00000 0.00000 -3.12607 D93 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D94 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D95 -0.00548 -0.00000 0.00000 -0.00000 -0.00000 -0.00548 D96 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 0.00000 0.00000 -0.00000 0.00000 3.12956 D100 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 -0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 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 0.000037 0.000004 NO Predicted change in Energy=-2.966127D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618172 5.312569 7.284446 2 9 0 -1.113996 7.942132 3.832667 3 9 0 3.890600 9.618375 3.870324 4 8 0 3.106232 5.627723 4.901541 5 1 0 3.255428 5.388008 3.965257 6 7 0 5.272884 7.439846 0.955607 7 7 0 4.363215 6.039347 2.465080 8 7 0 4.956394 7.080645 3.087574 9 7 0 2.048764 7.544101 8.478212 10 7 0 -0.372991 9.400920 15.457628 11 6 0 4.576162 6.301056 1.187982 12 6 0 5.490152 7.904708 2.173819 13 6 0 4.935436 7.172731 4.539284 14 6 0 3.532511 6.929893 5.061229 15 6 0 2.417097 8.010121 4.922036 16 6 0 1.059381 7.519466 4.584791 17 6 0 0.115839 8.375080 4.148289 18 6 0 0.349412 9.805989 4.257597 19 6 0 1.638417 10.186026 4.202744 20 6 0 2.662358 9.349260 4.360369 21 6 0 3.065491 7.581994 6.293764 22 6 0 2.282594 6.923108 7.359875 23 6 0 0.985150 5.532038 8.862352 24 6 0 1.313437 6.768390 9.347576 25 6 0 0.950699 7.317982 10.667570 26 6 0 0.329358 6.523596 11.640415 27 6 0 -0.014681 7.054617 12.873205 28 6 0 0.265939 8.398129 13.149919 29 6 0 0.891176 9.200918 12.189848 30 6 0 1.229504 8.659365 10.958740 31 6 0 -0.087983 8.953662 14.428271 32 1 0 4.216001 5.648250 0.406176 33 1 0 6.011152 8.812946 2.439967 34 1 0 0.827474 6.468510 4.705302 35 1 0 -0.477372 10.443504 4.565461 36 1 0 3.693296 8.374080 6.689695 37 1 0 0.411274 4.748218 9.334526 38 1 0 0.117364 5.478760 11.441323 39 1 0 -0.494759 6.436569 13.623373 40 1 0 1.106721 10.240155 12.411389 41 1 0 1.713423 9.271412 10.207051 42 1 0 5.320203 8.149251 4.822478 43 1 0 5.578075 6.392551 4.956248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127780 0.000000 3 F 5.946438 5.277991 0.000000 4 O 2.826991 4.930446 4.195706 0.000000 5 H 3.701799 5.062904 4.278839 0.977932 0.000000 6 N 7.611599 7.022963 3.892593 4.852687 4.163912 7 N 5.593725 5.957410 3.873954 2.772325 1.975340 8 N 5.646553 6.176323 2.861588 2.970617 2.555119 9 N 2.567143 5.634054 5.378439 4.193246 5.145050 10 N 9.353088 11.739543 12.348729 11.737674 12.702106 11 C 6.847897 6.485784 4.320829 4.050259 3.207998 12 C 6.915918 6.809401 2.893675 4.278809 3.812744 13 C 4.690454 6.138967 2.742329 2.421625 2.517373 14 C 3.350093 4.911621 2.962164 1.379442 1.911894 15 C 3.673697 3.695939 2.421527 2.480150 2.914395 16 C 3.531399 2.338355 3.596065 2.805105 3.122428 17 C 4.633731 1.341475 3.983951 4.130110 4.337410 18 C 5.564386 2.407507 3.567238 5.047041 5.296126 19 C 5.766098 3.570405 2.346286 4.839517 5.068737 20 C 5.092684 4.064398 1.349498 3.786784 4.024843 21 C 2.868183 4.863622 3.271194 2.399817 3.204933 22 C 1.743841 5.001643 4.693305 2.898241 3.850502 23 C 1.714256 5.959254 7.075319 4.494015 5.399671 24 C 2.543381 6.138756 6.690625 4.927723 5.886097 25 C 3.989076 7.167177 7.754829 6.383602 7.345582 26 C 4.701287 8.065758 9.090347 7.343435 8.292135 27 C 6.077431 9.150273 10.142777 8.678914 9.634456 28 C 6.764096 9.429917 10.036835 9.153040 10.117109 29 C 6.301646 8.686065 8.853546 8.413893 9.368664 30 C 4.985233 7.535737 7.631957 7.028699 7.982164 31 C 8.197729 10.693116 11.302266 10.584114 11.548461 32 H 7.360163 6.738813 5.279025 4.630370 3.695604 33 H 7.417540 7.312022 2.681675 4.964228 4.653034 34 H 2.934858 2.588891 4.472312 2.436836 2.758643 35 H 6.173385 2.683121 4.499247 6.012230 6.312850 36 H 3.746027 5.608854 3.088050 3.329357 4.065823 37 H 2.444979 6.542017 8.104421 5.261909 6.109632 38 H 4.422632 8.091730 9.417736 7.191958 8.108467 39 H 6.775681 9.925124 11.156936 9.470571 10.413577 40 H 7.129392 9.154614 9.004798 9.037167 9.974839 41 H 4.921700 7.098876 6.709291 6.585196 7.511231 42 H 5.273811 6.513182 2.260241 3.356490 3.552828 43 H 4.718866 6.960420 3.799045 2.588042 2.717693 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616550 6.142319 0.000000 10 N 15.685355 14.231590 13.667636 7.617409 0.000000 11 C 1.355087 1.320915 2.088249 7.815393 15.418369 12 C 1.321871 2.198724 1.341240 7.191562 14.597078 13 C 3.609427 2.431937 1.454779 4.897545 12.343196 14 C 4.488327 2.867601 2.438336 3.775517 11.377348 15 C 4.920701 3.702427 3.267600 3.605445 10.987157 16 C 5.561557 4.195145 4.197729 4.017240 11.127001 17 C 6.137019 5.131184 5.121685 4.814038 11.366286 18 C 6.382973 5.788897 5.479118 5.081096 11.230612 19 C 5.594171 5.257276 4.679313 5.042597 11.460130 20 C 4.696075 4.176190 3.468317 4.537811 11.505006 21 C 5.778297 4.326971 3.755865 2.409768 9.955303 22 C 7.086854 5.391571 5.042477 1.300380 8.874982 23 C 9.194619 7.252157 7.177537 2.308080 7.765981 24 C 9.303398 7.563161 7.249570 1.377761 6.863454 25 C 10.631009 8.975579 8.576611 2.459708 5.388455 26 C 11.808603 10.034605 9.740168 3.741299 4.831501 27 C 13.043615 11.336923 10.975921 4.879893 3.508955 28 C 13.216999 11.684063 11.179755 5.072738 2.596025 29 C 12.186423 10.799153 10.191808 4.226262 3.509489 30 C 10.858123 9.424803 8.850837 2.840426 4.833000 31 C 14.578862 13.092912 12.552504 6.477326 1.157949 32 H 2.151439 2.100884 3.128871 8.570236 16.176761 33 H 2.152619 3.226325 2.129031 7.332864 14.510772 34 H 5.896217 4.207641 4.476577 4.108929 11.209490 35 H 7.424180 6.873098 6.558870 5.486121 10.942449 36 H 6.020603 4.873105 4.030344 2.567517 9.719349 37 H 10.054174 8.029580 8.069867 3.351359 7.730142 38 H 11.848016 9.945575 9.786081 4.095847 5.635113 39 H 13.955091 12.176420 11.879940 5.845410 3.488080 40 H 12.507342 11.277438 10.570526 4.860662 3.489045 41 H 10.080358 8.798054 8.124240 2.466767 5.651412 42 H 3.931691 3.305276 2.069823 4.942966 12.127883 43 H 4.146697 2.794021 2.086121 5.117259 12.439633 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060380 3.622121 1.516442 0.000000 15 C 4.639572 4.124013 2.681372 1.558979 0.000000 16 C 5.038907 5.058945 3.891799 2.586689 1.482521 17 C 5.741035 5.744826 4.982674 3.820428 2.455131 18 C 6.290668 5.863805 5.295755 4.364616 2.818145 19 C 5.728187 4.914958 4.479235 3.863546 2.420390 20 C 4.797733 3.855406 3.152170 2.664903 1.472725 21 C 5.476490 4.791354 2.596612 1.470540 1.576498 22 C 6.613597 6.176337 3.880156 2.616507 2.672591 23 C 8.507804 8.406015 6.081575 4.784515 4.870057 24 C 8.800156 8.378482 6.033411 4.829404 4.727088 25 C 10.200035 9.648559 7.311301 6.184450 5.969969 26 C 11.284425 10.870038 8.489017 7.328776 7.190621 27 C 12.577287 12.062450 9.693908 8.580507 8.369445 28 C 12.886570 12.165963 9.871618 8.846079 8.513289 29 C 11.959489 11.097368 8.888234 7.934192 7.521138 30 C 10.593841 9.792725 7.559989 6.563197 6.186573 31 C 14.286211 13.505092 11.233812 10.244271 9.875940 32 H 1.080321 3.136817 4.463655 4.876401 5.404395 33 H 3.152182 1.080358 2.873082 4.069467 4.440995 34 H 5.143175 5.496511 4.171192 2.767089 2.224958 35 H 7.355640 6.912074 6.324329 5.354475 3.798216 36 H 5.945228 4.882842 2.758700 2.182528 2.210378 37 H 9.280290 9.329210 7.024291 5.723888 5.842380 38 H 11.211069 10.983565 8.586123 7.380692 7.361906 39 H 13.430248 13.002572 10.608941 9.474839 9.309577 40 H 12.390254 11.378780 9.275678 8.418263 7.923418 41 H 9.917756 8.981335 6.849045 5.938962 5.478813 42 H 4.144754 2.665349 1.087123 2.177080 2.908143 43 H 3.900260 3.168006 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416465 1.453961 0.000000 19 C 2.755320 2.366587 1.344980 0.000000 20 C 2.442959 2.734733 2.359848 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631789 2.650238 22 C 3.090790 4.137311 4.655355 4.585747 3.876528 23 C 4.717299 5.573239 6.314634 6.618030 6.136128 24 C 4.828331 5.572099 6.005351 6.185075 5.775180 25 C 6.087085 6.656987 6.902136 7.105815 6.843731 26 C 7.162858 7.720462 8.079636 8.393211 8.150235 27 C 8.370634 8.825238 9.051592 9.365647 9.214136 28 C 8.646562 9.002911 9.003468 9.226713 9.159894 29 C 7.790537 8.120949 7.973721 8.082242 8.028687 30 C 6.477310 6.906759 6.855263 6.938400 6.787306 31 C 10.013365 10.298269 10.215694 10.443208 10.444306 32 H 5.561162 6.184686 6.860812 6.453625 5.634441 33 H 5.549180 6.153439 6.028699 4.910555 3.897436 34 H 1.082964 2.109905 3.401139 3.837983 3.432856 35 H 3.303329 2.191873 1.088474 2.162041 3.331266 36 H 3.478289 4.388274 4.375731 3.700081 2.727557 37 H 5.537133 6.335493 7.166595 7.576994 7.139973 38 H 7.215533 7.847103 8.389558 8.767496 8.461541 39 H 9.234933 9.690607 9.989163 10.361328 10.210504 40 H 8.286135 8.528726 8.200387 8.226025 8.248189 41 H 5.925107 6.329635 6.127177 6.074031 5.923700 42 H 4.313667 5.252707 5.269975 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520790 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098632 4.722052 3.021736 2.507080 1.401264 27 C 7.283861 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127726 4.132242 3.772893 2.485695 1.400650 31 C 8.831539 7.726902 6.621071 5.705511 4.230506 32 H 6.302915 7.329205 9.053112 9.467219 10.897083 33 H 5.004389 6.455937 8.790455 8.600221 9.774280 34 H 2.961720 3.061175 4.264143 4.677264 6.023738 35 H 4.871052 5.274406 6.687657 6.291430 7.003143 36 H 1.085495 2.131793 4.486836 3.912326 4.945773 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293839 4.840722 2.721577 2.734504 2.162378 39 H 8.228642 6.868903 5.067112 4.654258 3.406319 40 H 6.951829 6.156564 5.897186 4.634958 3.406515 41 H 4.471692 3.734287 4.039989 2.676528 2.147024 42 H 2.751397 4.143534 6.477891 6.199795 7.344976 43 H 3.084931 4.113284 6.090410 6.132875 7.408659 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919747 13.240218 13.622328 12.748758 11.372888 33 H 11.053152 12.175995 12.160700 11.019295 9.770222 34 H 6.953197 8.232095 8.680456 7.967969 6.638295 35 H 8.128436 8.984278 8.856015 7.845267 6.853510 36 H 6.264982 7.329793 7.313128 6.227938 4.937246 37 H 2.911323 4.245370 5.282063 5.311280 4.313310 38 H 1.084556 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393863 2.147683 1.083428 42 H 8.604392 9.719743 9.744424 8.660278 7.392411 43 H 8.499665 9.715733 9.968821 9.065259 7.751027 31 32 33 34 35 31 C 0.000000 32 H 15.035597 0.000000 33 H 13.451345 4.168234 0.000000 34 H 10.077211 5.535109 6.123614 0.000000 35 H 9.982299 7.894419 7.019785 4.186019 0.000000 36 H 8.632470 6.869206 4.860582 3.972650 5.117553 37 H 6.624293 9.746869 9.768091 4.956042 7.481308 38 H 4.586826 11.772936 11.264011 6.845279 8.501758 39 H 2.673777 14.053719 13.154567 9.015615 9.904625 40 H 2.673985 13.224158 11.203555 8.584117 8.006828 41 H 4.600514 10.744643 8.888659 6.237820 6.164489 42 H 11.052909 5.194035 2.567930 4.798253 6.240314 43 H 11.330610 4.807534 3.518173 4.757831 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614237 2.249148 0.000000 39 H 8.328844 4.697407 2.460373 0.000000 40 H 6.550602 6.333412 4.958905 4.301268 0.000000 41 H 4.134838 4.787084 4.295933 4.958191 2.483075 42 H 2.486740 7.484864 8.832336 10.686571 8.928431 43 H 3.237853 6.969145 8.527050 10.583020 9.506640 41 42 43 41 H 0.000000 42 H 6.577365 0.000000 43 H 7.127013 1.780559 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): 0.3272183 0.0637438 0.0618390 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 2865.8986089689 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000041 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 325. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 920 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 325. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3200 1150. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 -0.000000184 -0.000000325 -0.000000944 2 9 0.000000009 0.000001582 0.000000351 3 9 0.000000094 0.000001547 0.000000797 4 8 -0.000000081 0.000001205 -0.000001222 5 1 -0.000000134 0.000001242 -0.000001067 6 7 -0.000000250 0.000002852 -0.000000154 7 7 -0.000000226 0.000002038 -0.000001110 8 7 -0.000000214 0.000002049 0.000000064 9 7 0.000000071 -0.000000893 -0.000000142 10 7 0.000000530 -0.000003917 0.000000906 11 6 -0.000000523 0.000002171 -0.000000553 12 6 -0.000000146 0.000001972 -0.000000207 13 6 -0.000000175 0.000001046 -0.000000419 14 6 -0.000000272 0.000000605 -0.000000381 15 6 0.000000294 0.000000802 0.000000036 16 6 -0.000000261 0.000001264 0.000000080 17 6 -0.000000356 0.000001089 0.000000474 18 6 0.000000193 0.000001104 0.000001223 19 6 -0.000000061 0.000001687 0.000001073 20 6 -0.000000629 0.000000900 0.000000954 21 6 -0.000000034 0.000000374 -0.000000144 22 6 0.000000074 0.000000000 -0.000000098 23 6 0.000000147 -0.000000758 -0.000001142 24 6 0.000000060 -0.000001102 -0.000000098 25 6 0.000000191 -0.000001748 -0.000000078 26 6 0.000000320 -0.000002040 -0.000000613 27 6 0.000000312 -0.000002602 -0.000000061 28 6 0.000000362 -0.000002921 0.000000405 29 6 0.000000312 -0.000002436 0.000000793 30 6 0.000000183 -0.000002041 0.000000523 31 6 0.000000306 -0.000003428 0.000000975 32 1 -0.000000345 0.000002983 -0.000001090 33 1 -0.000000252 0.000002074 0.000000432 34 1 -0.000000125 0.000001022 -0.000000458 35 1 -0.000000103 0.000001149 0.000001433 36 1 -0.000000012 0.000000106 0.000000397 37 1 0.000000052 -0.000001081 -0.000001159 38 1 0.000000173 -0.000002090 -0.000000863 39 1 0.000000309 -0.000003062 -0.000000381 40 1 0.000000345 -0.000002534 0.000001318 41 1 0.000000228 -0.000001519 0.000000766 42 1 -0.000000117 0.000000874 0.000000157 43 1 -0.000000065 0.000000762 -0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003917 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000082 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 131 DE= 4.55D-13 DEPred=-2.97D-11 R=-1.53D-02 Trust test=-1.53D-02 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-9.73866438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.26676815D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 0.00000 0.00000 -0.00000 -0.00000 2.78304 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 0.00000 0.00000 0.00000 2.54165 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 0.00000 0.00000 0.00000 2.51659 R32 2.79248 0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58539 -0.00000 0.00000 -0.00000 -0.00000 2.58539 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78759 -0.00000 0.00000 -0.00000 -0.00000 2.78759 R37 2.64801 -0.00000 0.00000 -0.00000 -0.00000 2.64800 R38 2.64685 -0.00000 0.00000 -0.00000 -0.00000 2.64684 R39 2.61856 0.00000 0.00000 0.00000 0.00000 2.61856 R40 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R41 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R43 2.64368 0.00000 0.00000 0.00000 0.00000 2.64368 R44 2.71757 0.00000 0.00000 0.00000 0.00000 2.71757 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A1 1.55344 -0.00000 0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 0.00000 0.00000 0.00000 0.00000 1.87034 A3 1.79467 0.00000 0.00000 0.00000 0.00000 1.79467 A4 1.79475 0.00000 0.00000 0.00000 0.00000 1.79475 A5 1.91189 -0.00000 0.00000 -0.00000 -0.00000 1.91189 A6 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09724 A7 2.27402 0.00000 0.00000 0.00000 0.00000 2.27403 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99894 -0.00000 0.00000 -0.00000 -0.00000 1.99894 A10 2.15931 0.00000 0.00000 -0.00000 -0.00000 2.15931 A11 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21673 0.00000 0.00000 0.00000 0.00000 2.21673 A14 2.14195 -0.00000 0.00000 -0.00000 -0.00000 2.14194 A15 1.92480 -0.00000 0.00000 -0.00000 -0.00000 1.92480 A16 1.88779 0.00000 0.00000 0.00000 0.00000 1.88779 A17 1.90383 -0.00000 0.00000 -0.00000 -0.00000 1.90382 A18 1.96234 -0.00000 0.00000 -0.00000 -0.00000 1.96234 A19 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A20 1.91090 -0.00000 0.00000 0.00000 0.00000 1.91090 A21 1.97927 -0.00000 0.00000 0.00000 0.00000 1.97927 A22 2.00717 0.00000 0.00000 -0.00000 -0.00000 2.00717 A23 2.00148 0.00000 0.00000 0.00000 0.00000 2.00148 A24 2.11791 0.00000 0.00000 -0.00000 -0.00000 2.11791 A25 2.10747 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.18367 A45 2.03266 0.00000 0.00000 0.00000 0.00000 2.03266 A46 2.13050 0.00000 0.00000 0.00000 0.00000 2.13050 A47 1.93593 0.00000 0.00000 0.00000 0.00000 1.93594 A48 1.94833 -0.00000 0.00000 -0.00000 -0.00000 1.94832 A49 1.99295 -0.00000 0.00000 -0.00000 -0.00000 1.99295 A50 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A51 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10095 0.00000 0.00000 -0.00000 -0.00000 2.10095 A54 2.25007 -0.00000 0.00000 -0.00000 -0.00000 2.25007 A55 1.99662 -0.00000 0.00000 -0.00000 -0.00000 1.99661 A56 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 A57 2.20811 0.00000 0.00000 0.00000 0.00000 2.20812 A58 2.11656 0.00000 0.00000 0.00000 0.00000 2.11656 A59 2.08734 -0.00000 0.00000 -0.00000 -0.00000 2.08734 A60 2.07928 -0.00000 0.00000 -0.00000 -0.00000 2.07928 A61 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A62 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A63 2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A64 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A65 2.10262 0.00000 0.00000 -0.00000 -0.00000 2.10262 A66 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A67 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A68 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A69 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A70 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A71 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 2.10591 0.00000 0.00000 0.00000 0.00000 2.10592 A74 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A75 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A76 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00907 0.00000 0.00000 0.00000 0.00000 0.00908 D2 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D3 -0.01021 -0.00000 0.00000 -0.00000 -0.00000 -0.01021 D4 3.12742 0.00000 0.00000 0.00001 0.00001 3.12743 D5 -0.89480 0.00000 0.00000 0.00002 0.00002 -0.89478 D6 1.65034 0.00000 0.00000 0.00002 0.00002 1.65036 D7 2.87008 0.00000 0.00000 0.00002 0.00002 2.87010 D8 -0.00694 0.00000 0.00000 0.00000 0.00000 -0.00694 D9 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D10 0.00581 -0.00000 0.00000 -0.00000 -0.00000 0.00581 D11 -3.13010 0.00000 0.00000 0.00000 0.00000 -3.13009 D12 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00114 D13 3.13395 0.00000 0.00000 0.00001 0.00001 3.13396 D14 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D15 -3.13624 -0.00000 0.00000 0.00000 0.00000 -3.13624 D16 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00313 D17 3.13306 -0.00000 0.00000 -0.00000 -0.00000 3.13305 D18 -3.13736 -0.00000 0.00000 -0.00001 -0.00001 -3.13737 D19 -0.00116 -0.00000 0.00000 -0.00002 -0.00002 -0.00118 D20 -0.83323 -0.00000 0.00000 -0.00002 -0.00002 -0.83325 D21 -2.98570 -0.00000 0.00000 -0.00002 -0.00002 -2.98572 D22 1.22037 -0.00000 0.00000 -0.00002 -0.00002 1.22035 D23 2.30033 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0.00000 0.00000 -0.20288 D60 -2.55640 -0.00000 0.00000 0.00000 0.00000 -2.55640 D61 2.32291 -0.00000 0.00000 -0.00000 -0.00000 2.32290 D62 -0.03061 -0.00000 0.00000 -0.00000 -0.00000 -0.03062 D63 3.13487 -0.00000 0.00000 -0.00000 -0.00000 3.13487 D64 -0.20872 0.00000 0.00000 -0.00000 -0.00000 -0.20872 D65 -0.02157 0.00000 0.00000 0.00000 0.00000 -0.02157 D66 2.91802 0.00000 0.00000 0.00000 0.00000 2.91802 D67 -2.83055 0.00000 0.00000 0.00000 0.00000 -2.83055 D68 0.51542 -0.00000 0.00000 -0.00001 -0.00001 0.51542 D69 0.50887 0.00000 0.00000 0.00000 0.00000 0.50887 D70 -2.42834 -0.00000 0.00000 -0.00001 -0.00001 -2.42834 D71 -0.27323 -0.00000 0.00000 -0.00000 -0.00000 -0.27324 D72 2.64856 0.00000 0.00000 0.00001 0.00001 2.64857 D73 2.73958 0.00000 0.00000 0.00001 0.00001 2.73959 D74 -0.25356 0.00000 0.00000 0.00000 0.00000 -0.25356 D75 -0.12374 -0.00000 0.00000 -0.00002 -0.00002 -0.12376 D76 3.00474 -0.00000 0.00000 -0.00002 -0.00002 3.00473 D77 1.19506 -0.00000 0.00000 -0.00002 -0.00002 1.19504 D78 -1.95964 -0.00000 0.00000 -0.00002 -0.00002 -1.95966 D79 -2.73948 -0.00000 0.00000 -0.00002 -0.00002 -2.73950 D80 0.38901 -0.00000 0.00000 -0.00002 -0.00002 0.38899 D81 0.00978 0.00000 0.00000 0.00000 0.00000 0.00978 D82 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13941 D83 -3.12743 -0.00000 0.00000 -0.00001 -0.00001 -3.12743 D84 0.00656 0.00000 0.00000 -0.00001 -0.00001 0.00656 D85 -3.02174 0.00000 0.00000 -0.00007 -0.00007 -3.02181 D86 0.12081 -0.00000 0.00000 -0.00007 -0.00007 0.12074 D87 0.12778 -0.00000 0.00000 -0.00007 -0.00007 0.12771 D88 -3.01286 -0.00000 0.00000 -0.00007 -0.00007 -3.01293 D89 -3.13370 -0.00000 0.00000 -0.00000 -0.00000 -3.13370 D90 0.01647 -0.00000 0.00000 -0.00001 -0.00001 0.01646 D91 0.00695 -0.00000 0.00000 -0.00000 -0.00000 0.00695 D92 -3.12607 0.00000 0.00000 -0.00001 -0.00001 -3.12608 D93 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 0.00000 0.00000 0.00000 -0.00548 D96 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13749 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 -0.00000 0.00000 0.00001 0.00001 3.12957 D100 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00785 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 -0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00088 D109 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.735842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618153 5.312579 7.284440 2 9 0 -1.114008 7.942087 3.832638 3 9 0 3.890570 9.618392 3.870324 4 8 0 3.106239 5.627732 4.901540 5 1 0 3.255462 5.388008 3.965262 6 7 0 5.272904 7.439841 0.955616 7 7 0 4.363257 6.039339 2.465098 8 7 0 4.956400 7.080663 3.087585 9 7 0 2.048752 7.544107 8.478210 10 7 0 -0.372939 9.400911 15.457653 11 6 0 4.576211 6.301035 1.187999 12 6 0 5.490146 7.904726 2.173824 13 6 0 4.935430 7.172758 4.539293 14 6 0 3.532503 6.929906 5.061228 15 6 0 2.417078 8.010121 4.922022 16 6 0 1.059370 7.519449 4.584775 17 6 0 0.115820 8.375050 4.148263 18 6 0 0.349378 9.805961 4.257563 19 6 0 1.638377 10.186019 4.202714 20 6 0 2.662324 9.349262 4.360354 21 6 0 3.065469 7.582008 6.293758 22 6 0 2.282577 6.923118 7.359870 23 6 0 0.985139 5.532045 8.862349 24 6 0 1.313428 6.768395 9.347576 25 6 0 0.950700 7.317983 10.667573 26 6 0 0.329288 6.523619 11.640391 27 6 0 -0.014737 7.054637 12.873186 28 6 0 0.265966 8.398123 13.149934 29 6 0 0.891271 9.200891 12.189890 30 6 0 1.229586 8.659342 10.958777 31 6 0 -0.087942 8.953653 14.428292 32 1 0 4.216077 5.648209 0.406196 33 1 0 6.011115 8.812984 2.439966 34 1 0 0.827474 6.468491 4.705290 35 1 0 -0.477418 10.443467 4.565414 36 1 0 3.693262 8.374103 6.689689 37 1 0 0.411270 4.748222 9.334526 38 1 0 0.117223 5.478802 11.441272 39 1 0 -0.494872 6.436605 13.623331 40 1 0 1.106881 10.240110 12.411457 41 1 0 1.713557 9.271373 10.207108 42 1 0 5.320181 8.149285 4.822487 43 1 0 5.578075 6.392588 4.956265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127763 0.000000 3 F 5.946436 5.277994 0.000000 4 O 2.827000 4.930444 4.195706 0.000000 5 H 3.701812 5.062922 4.278846 0.977932 0.000000 6 N 7.611600 7.022973 3.892615 4.852679 4.163899 7 N 5.593732 5.957437 3.873980 2.772321 1.975331 8 N 5.646556 6.176326 2.861598 2.970612 2.555110 9 N 2.567143 5.634073 5.378436 4.193250 5.145057 10 N 9.353091 11.739605 12.348725 11.737678 12.702115 11 C 6.847900 6.485813 4.320860 4.050252 3.207988 12 C 6.915920 6.809399 2.893684 4.278802 3.812732 13 C 4.690460 6.138968 2.742331 2.421625 2.517366 14 C 3.350097 4.911620 2.962166 1.379441 1.911895 15 C 3.673694 3.695938 2.421525 2.480149 2.914405 16 C 3.531388 2.338355 3.596067 2.805103 3.122444 17 C 4.633717 1.341474 3.983954 4.130107 4.337426 18 C 5.564374 2.407506 3.567237 5.047037 5.296138 19 C 5.766096 3.570408 2.346285 4.839520 5.068753 20 C 5.092679 4.064396 1.349499 3.786783 4.024853 21 C 2.868185 4.863620 3.271190 2.399819 3.204938 22 C 1.743842 5.001645 4.693301 2.898246 3.850511 23 C 1.714255 5.959254 7.075315 4.494021 5.399683 24 C 2.543381 6.138773 6.690623 4.927729 5.886108 25 C 3.989077 7.167208 7.754826 6.383607 7.345591 26 C 4.701288 8.065740 9.090341 7.343445 8.292148 27 C 6.077432 9.150272 10.142771 8.678922 9.634468 28 C 6.764098 9.429968 10.036831 9.153045 10.117119 29 C 6.301648 8.686161 8.853546 8.413893 9.368670 30 C 4.985234 7.535831 7.631958 7.028699 7.982171 31 C 8.197732 10.693174 11.302263 10.584118 11.548471 32 H 7.360169 6.738857 5.279061 4.630364 3.695597 33 H 7.417538 7.312002 2.681663 4.964220 4.653021 34 H 2.934845 2.588892 4.472315 2.436833 2.758661 35 H 6.173373 2.683116 4.499246 6.012228 6.312863 36 H 3.746029 5.608853 3.088043 3.329359 4.065825 37 H 2.444979 6.542020 8.104419 5.261916 6.109644 38 H 4.422633 8.091664 9.417729 7.191975 8.108485 39 H 6.775681 9.925093 11.156928 9.470582 10.413590 40 H 7.129395 9.154747 9.004800 9.037163 9.974843 41 H 4.921701 7.099014 6.709296 6.585191 7.511234 42 H 5.273814 6.513181 2.260239 3.356489 3.552822 43 H 4.718876 6.960421 3.799047 2.588044 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251088 0.000000 8 N 2.185058 1.350431 0.000000 9 N 8.185075 6.616554 6.142315 0.000000 10 N 15.685356 14.231592 13.667625 7.617409 0.000000 11 C 1.355088 1.320914 2.088251 7.815399 15.418377 12 C 1.321871 2.198724 1.341240 7.191559 14.597070 13 C 3.609427 2.431935 1.454778 4.897537 12.343177 14 C 4.488327 2.867605 2.438335 3.775517 11.377345 15 C 4.920705 3.702442 3.267599 3.605455 10.987174 16 C 5.561564 4.195167 4.197731 4.017254 11.127034 17 C 6.137029 5.131210 5.121688 4.814056 11.366335 18 C 6.382984 5.788921 5.479119 5.081114 11.230664 19 C 5.594187 5.257304 4.679319 5.042616 11.460167 20 C 4.696089 4.176214 3.468323 4.537819 11.505022 21 C 5.778299 4.326976 3.755863 2.409768 9.955301 22 C 7.086856 5.391576 5.042476 1.300379 8.874982 23 C 9.194620 7.252162 7.177536 2.308079 7.765986 24 C 9.303401 7.563166 7.249568 1.377761 6.863455 25 C 10.631012 8.975583 8.576606 2.459708 5.388457 26 C 11.808608 10.034612 9.740172 3.741302 4.831503 27 C 13.043619 11.336930 10.975922 4.879896 3.508957 28 C 13.217002 11.684066 11.179747 5.072738 2.596025 29 C 12.186423 10.799152 10.191790 4.226258 3.509489 30 C 10.858123 9.424802 8.850820 2.840421 4.833001 31 C 14.578865 13.092915 12.552494 6.477327 1.157949 32 H 2.151439 2.100885 3.128873 8.570247 16.176779 33 H 2.152620 3.226325 2.129030 7.332855 14.510753 34 H 5.896221 4.207659 4.476578 4.108941 11.209522 35 H 7.424191 6.873123 6.558872 5.486146 10.942518 36 H 6.020607 4.873109 4.030342 2.567511 9.719337 37 H 10.054175 8.029585 8.069867 3.351358 7.730147 38 H 11.848026 9.945588 9.786096 4.095855 5.635114 39 H 13.955097 12.176429 11.879946 5.845413 3.488082 40 H 12.507340 11.277435 10.570501 4.860656 3.489044 41 H 10.080355 8.798050 8.124213 2.466757 5.651413 42 H 3.931696 3.305277 2.069824 4.942955 12.127858 43 H 4.146693 2.794008 2.086119 5.117247 12.439603 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060383 3.622119 1.516442 0.000000 15 C 4.639587 4.124009 2.681371 1.558979 0.000000 16 C 5.038927 5.058942 3.891799 2.586688 1.482521 17 C 5.741062 5.744823 4.982675 3.820428 2.455131 18 C 6.290696 5.863801 5.295753 4.364614 2.818143 19 C 5.728218 4.914959 4.479239 3.863551 2.420395 20 C 4.797758 3.855408 3.152173 2.664905 1.472724 21 C 5.476496 4.791353 2.596610 1.470540 1.576499 22 C 6.613602 6.176336 3.880154 2.616508 2.672595 23 C 8.507808 8.406014 6.081574 4.784516 4.870060 24 C 8.800163 8.378480 6.033405 4.829405 4.727097 25 C 10.200042 9.648555 7.311291 6.184450 5.969981 26 C 11.284432 10.870042 8.489023 7.328781 7.190621 27 C 12.577294 12.062452 9.693909 8.580510 8.369449 28 C 12.886578 12.165957 9.871603 8.846078 8.513305 29 C 11.959496 11.097354 8.888203 7.934185 7.521164 30 C 10.593848 9.792712 7.559958 6.563189 6.186601 31 C 14.286220 13.505085 11.233795 10.244270 9.875958 32 H 1.080321 3.136817 4.463654 4.876407 5.404416 33 H 3.152183 1.080358 2.873085 4.069461 4.440979 34 H 5.143191 5.496508 4.171192 2.767088 2.224958 35 H 7.355668 6.912071 6.324329 5.354475 3.798217 36 H 5.945234 4.882842 2.758697 2.182529 2.210379 37 H 9.280295 9.329210 7.024290 5.723890 5.842383 38 H 11.211077 10.983579 8.586147 7.380705 7.361897 39 H 13.430255 13.002578 10.608951 9.474846 9.309575 40 H 12.390261 11.378759 9.275634 8.418251 7.923452 41 H 9.917763 8.981314 6.848998 5.938949 5.478853 42 H 4.144758 2.665354 1.087123 2.177079 2.908140 43 H 3.900249 3.168008 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416463 1.453961 0.000000 19 C 2.755325 2.366592 1.344981 0.000000 20 C 2.442958 2.734731 2.359843 1.331721 0.000000 21 C 2.636090 3.732626 4.058227 3.631794 2.650238 22 C 3.090793 4.137313 4.655357 4.585755 3.876529 23 C 4.717300 5.573239 6.314633 6.618035 6.136127 24 C 4.828343 5.572114 6.005366 6.185090 5.775186 25 C 6.087104 6.657013 6.902163 7.105838 6.843740 26 C 7.162850 7.720450 8.079623 8.393207 8.150231 27 C 8.370634 8.825238 9.051592 9.365651 9.214135 28 C 8.646590 9.002953 9.003512 9.226745 9.159909 29 C 7.790589 8.121028 7.973804 8.082302 8.028716 30 C 6.477363 6.906837 6.855346 6.938460 6.787335 31 C 10.013396 10.298315 10.215743 10.443244 10.444322 32 H 5.561192 6.184726 6.860852 6.453666 5.634474 33 H 5.549163 6.153419 6.028676 4.910534 3.897420 34 H 1.082964 2.109905 3.401138 3.837989 3.432855 35 H 3.303328 2.191871 1.088475 2.162041 3.331263 36 H 3.478288 4.388273 4.375731 3.700086 2.727558 37 H 5.537136 6.335495 7.166597 7.577000 7.139973 38 H 7.215500 7.847053 8.389510 8.767470 8.461525 39 H 9.234919 9.690585 9.989140 10.361317 10.210495 40 H 8.286206 8.528835 8.200505 8.226109 8.248229 41 H 5.925186 6.329752 6.127304 6.074123 5.923746 42 H 4.313666 5.252706 5.269971 4.253009 2.952578 43 H 4.671886 5.866792 6.283198 5.520795 4.195073 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424020 0.000000 24 C 3.613505 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098636 4.722055 3.021734 2.507080 1.401264 27 C 7.283864 5.974245 4.405094 3.778345 2.422013 28 C 7.450531 6.306125 5.207207 4.267449 2.792433 29 C 6.489398 5.518430 4.953965 3.764837 2.422049 30 C 5.127720 4.132238 3.772897 2.485694 1.400650 31 C 8.831538 7.726903 6.621075 5.705512 4.230508 32 H 6.302925 7.329215 9.053119 9.467230 10.897096 33 H 5.004382 6.455930 8.790449 8.600213 9.774270 34 H 2.961717 3.061177 4.264144 4.677275 6.023756 35 H 4.871054 5.274411 6.687659 6.291451 7.003179 36 H 1.085495 2.131790 4.486833 3.912322 4.945766 37 H 4.931672 3.482992 1.080119 2.212501 2.944770 38 H 6.293849 4.840729 2.721573 2.734506 2.162378 39 H 8.228647 6.868906 5.067111 4.654258 3.406319 40 H 6.951821 6.156560 5.897191 4.634958 3.406515 41 H 4.471681 3.734280 4.039993 2.676527 2.147024 42 H 2.751393 4.143529 6.477887 6.199786 7.344962 43 H 3.084930 4.113281 6.090409 6.132866 7.408644 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790261 2.427788 1.398974 0.000000 30 C 2.415874 2.790767 2.407897 1.386857 0.000000 31 C 3.721766 2.455601 1.438076 2.455694 3.722907 32 H 11.919757 13.240229 13.622344 12.748777 11.372907 33 H 11.053152 12.175991 12.160685 11.019268 9.770197 34 H 6.953190 8.232096 8.680483 7.968018 6.638344 35 H 8.128424 8.984282 8.856073 7.845377 6.853616 36 H 6.264987 7.329794 7.313118 6.227916 4.937223 37 H 2.911317 4.245368 5.282067 5.311287 4.313315 38 H 1.084557 2.133318 3.385866 3.874729 3.403819 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394208 3.874131 3.393864 2.147683 1.083428 42 H 8.604395 9.719741 9.744403 8.660239 7.392373 43 H 8.499675 9.715734 9.968796 9.065209 7.750979 31 32 33 34 35 31 C 0.000000 32 H 15.035615 0.000000 33 H 13.451329 4.168234 0.000000 34 H 10.077241 5.535133 6.123599 0.000000 35 H 9.982365 7.894459 7.019762 4.186018 0.000000 36 H 8.632460 6.869215 4.860577 3.972648 5.117557 37 H 6.624297 9.746877 9.768086 4.956045 7.481311 38 H 4.586826 11.772944 11.264024 6.845246 8.501701 39 H 2.673777 14.053728 13.154569 9.015601 9.904601 40 H 2.673985 13.224180 11.203519 8.584182 8.006981 41 H 4.600515 10.744663 8.888623 6.237891 6.164648 42 H 11.052887 5.194039 2.567935 4.798251 6.240313 43 H 11.330583 4.807522 3.518182 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560004 0.000000 38 H 6.614255 2.249131 0.000000 39 H 8.328851 4.697401 2.460371 0.000000 40 H 6.550571 6.333420 4.958904 4.301267 0.000000 41 H 4.134799 4.787091 4.295933 4.958190 2.483075 42 H 2.486736 7.484860 8.832359 10.686579 8.928377 43 H 3.237851 6.969145 8.527088 10.583036 9.506571 41 42 43 41 H 0.000000 42 H 6.577307 0.000000 43 H 7.126938 1.780559 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): 0.3272165 0.0637436 0.0618390 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 2865.8972453759 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000021 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2695 2494. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2488 1745. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 0.000000192 0.000000108 -0.000001178 2 9 -0.000000442 0.000001356 0.000000270 3 9 -0.000000400 0.000001092 0.000000971 4 8 -0.000000324 0.000000495 -0.000000457 5 1 -0.000000247 0.000001480 -0.000001147 6 7 -0.000000368 0.000002432 -0.000000282 7 7 -0.000000309 0.000001926 -0.000000424 8 7 -0.000000148 0.000001202 -0.000001124 9 7 0.000000134 -0.000000500 0.000000228 10 7 0.000000416 -0.000003931 0.000001079 11 6 0.000000008 0.000003240 -0.000000925 12 6 -0.000000475 0.000002505 0.000000234 13 6 -0.000000102 0.000001034 -0.000000220 14 6 0.000000158 0.000001159 -0.000000373 15 6 -0.000000666 0.000001132 0.000000427 16 6 0.000000087 0.000000794 -0.000000049 17 6 0.000000269 0.000001792 0.000000490 18 6 -0.000000483 0.000001507 0.000000964 19 6 -0.000000124 0.000000572 0.000001509 20 6 0.000000650 0.000001645 0.000000508 21 6 -0.000000004 0.000000072 0.000000059 22 6 -0.000000117 -0.000000490 -0.000000682 23 6 -0.000000149 -0.000001073 -0.000000492 24 6 0.000000214 -0.000001140 -0.000000756 25 6 0.000000167 -0.000001706 -0.000000039 26 6 0.000000030 -0.000002342 -0.000000052 27 6 0.000000284 -0.000002985 -0.000000280 28 6 0.000000308 -0.000002764 0.000000582 29 6 0.000000318 -0.000002393 0.000000784 30 6 0.000000311 -0.000001527 0.000000604 31 6 0.000000575 -0.000003441 0.000000411 32 1 -0.000000397 0.000002957 -0.000000872 33 1 -0.000000115 0.000001877 0.000000266 34 1 -0.000000145 0.000001098 -0.000000441 35 1 0.000000001 0.000001140 0.000001479 36 1 0.000000035 -0.000000001 0.000000103 37 1 0.000000095 -0.000001103 -0.000001343 38 1 0.000000223 -0.000002014 -0.000000882 39 1 0.000000360 -0.000003071 -0.000000412 40 1 0.000000322 -0.000002522 0.000001235 41 1 0.000000139 -0.000001523 0.000000874 42 1 -0.000000047 0.000000953 0.000000008 43 1 -0.000000234 0.000000958 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003931 RMS 0.000001169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000129 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 132 DE= 1.23D-11 DEPred=-2.74D-11 R=-4.49D-01 Trust test=-4.49D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.93517228D-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: 0.20122 0.79878 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 -0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 -0.00000 2.55018 R5 1.84802 0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 0.00000 2.49797 R9 2.55195 -0.00000 -0.00000 0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 -0.00000 0.00000 2.45736 R14 2.60359 0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 -0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 0.00000 -0.00000 2.06623 R21 2.94604 0.00000 -0.00000 0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 -0.00000 0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 0.00000 -0.00000 0.00000 2.80156 R24 2.78304 -0.00000 0.00000 -0.00000 0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 0.00000 -0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 0.00000 -0.00000 0.00000 2.74759 R29 2.54165 -0.00000 -0.00000 0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 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0.01647 D91 0.00695 -0.00000 0.00000 0.00000 0.00000 0.00695 D92 -3.12608 0.00000 0.00001 0.00000 0.00001 -3.12607 D93 3.13518 -0.00000 -0.00000 0.00000 -0.00000 3.13518 D94 -0.00504 0.00000 -0.00000 0.00000 -0.00000 -0.00504 D95 -0.00548 -0.00000 -0.00000 -0.00000 -0.00000 -0.00548 D96 3.13749 0.00000 -0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 -0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12957 -0.00000 -0.00001 -0.00000 -0.00001 3.12956 D100 -0.00785 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14059 D103 3.13611 -0.00000 -0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 -0.00000 -0.00000 0.00000 -0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.864368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618134 5.312585 7.284433 2 9 0 -1.114001 7.942117 3.832627 3 9 0 3.890588 9.618386 3.870327 4 8 0 3.106227 5.627731 4.901540 5 1 0 3.255446 5.388008 3.965261 6 7 0 5.272906 7.439834 0.955620 7 7 0 4.363250 6.039334 2.465097 8 7 0 4.956401 7.080651 3.087588 9 7 0 2.048750 7.544107 8.478211 10 7 0 -0.372937 9.400902 15.457656 11 6 0 4.576205 6.301033 1.187999 12 6 0 5.490152 7.904713 2.173829 13 6 0 4.935429 7.172744 4.539296 14 6 0 3.532500 6.929902 5.061229 15 6 0 2.417082 8.010125 4.922023 16 6 0 1.059372 7.519462 4.584770 17 6 0 0.115829 8.375071 4.148257 18 6 0 0.349396 9.805981 4.257561 19 6 0 1.638399 10.186028 4.202717 20 6 0 2.662340 9.349264 4.360356 21 6 0 3.065468 7.582006 6.293759 22 6 0 2.282571 6.923119 7.359868 23 6 0 0.985121 5.532051 8.862343 24 6 0 1.313422 6.768397 9.347574 25 6 0 0.950696 7.317983 10.667573 26 6 0 0.329343 6.523601 11.640413 27 6 0 -0.014681 7.054616 12.873209 28 6 0 0.265965 8.398119 13.149936 29 6 0 0.891214 9.200905 12.189869 30 6 0 1.229528 8.659358 10.958756 31 6 0 -0.087942 8.953647 14.428295 32 1 0 4.216066 5.648212 0.406195 33 1 0 6.011130 8.812966 2.439974 34 1 0 0.827468 6.468506 4.705282 35 1 0 -0.477395 10.443493 4.565413 36 1 0 3.693266 8.374096 6.689692 37 1 0 0.411242 4.748233 9.334517 38 1 0 0.117329 5.478770 11.441312 39 1 0 -0.494769 6.436570 13.623372 40 1 0 1.106779 10.240136 12.411420 41 1 0 1.713456 9.271402 10.207070 42 1 0 5.320187 8.149268 4.822490 43 1 0 5.578068 6.392569 4.956269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127764 0.000000 3 F 5.946435 5.277993 0.000000 4 O 2.826998 4.930445 4.195706 0.000000 5 H 3.701808 5.062918 4.278845 0.977932 0.000000 6 N 7.611598 7.022966 3.892609 4.852680 4.163902 7 N 5.593730 5.957433 3.873976 2.772324 1.975335 8 N 5.646556 6.176325 2.861597 2.970613 2.555112 9 N 2.567143 5.634080 5.378438 4.193248 5.145055 10 N 9.353090 11.739614 12.348731 11.737674 12.702111 11 C 6.847899 6.485805 4.320854 4.050254 3.207991 12 C 6.915918 6.809395 2.893680 4.278803 3.812735 13 C 4.690460 6.138967 2.742330 2.421625 2.517368 14 C 3.350096 4.911620 2.962165 1.379442 1.911895 15 C 3.673693 3.695938 2.421526 2.480149 2.914403 16 C 3.531388 2.338355 3.596066 2.805104 3.122440 17 C 4.633718 1.341475 3.983953 4.130108 4.337422 18 C 5.564373 2.407507 3.567238 5.047039 5.296135 19 C 5.766093 3.570407 2.346286 4.839519 5.068749 20 C 5.092678 4.064396 1.349499 3.786783 4.024851 21 C 2.868184 4.863622 3.271190 2.399818 3.204937 22 C 1.743842 5.001648 4.693302 2.898244 3.850508 23 C 1.714255 5.959260 7.075316 4.494019 5.399679 24 C 2.543381 6.138781 6.690624 4.927726 5.886104 25 C 3.989076 7.167217 7.754829 6.383604 7.345588 26 C 4.701287 8.065789 9.090346 7.343437 8.292141 27 C 6.077432 9.150316 10.142777 8.678916 9.634462 28 C 6.764097 9.429978 10.036836 9.153042 10.117115 29 C 6.301647 8.686134 8.853548 8.413893 9.368669 30 C 4.985233 7.535799 7.631959 7.028700 7.982170 31 C 8.197730 10.693183 11.302268 10.584115 11.548467 32 H 7.360167 6.738847 5.279055 4.630366 3.695599 33 H 7.417537 7.312001 2.681662 4.964221 4.653024 34 H 2.934846 2.588892 4.472314 2.436834 2.758656 35 H 6.173372 2.683118 4.499247 6.012228 6.312861 36 H 3.746029 5.608854 3.088043 3.329358 4.065824 37 H 2.444979 6.542022 8.104419 5.261914 6.109641 38 H 4.422632 8.091745 9.417734 7.191962 8.108474 39 H 6.775681 9.925160 11.156935 9.470573 10.413583 40 H 7.129393 9.154695 9.004801 9.037166 9.974844 41 H 4.921700 7.098946 6.709293 6.585196 7.511236 42 H 5.273815 6.513181 2.260238 3.356489 3.552824 43 H 4.718876 6.960421 3.799046 2.588044 2.717685 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616554 6.142315 0.000000 10 N 15.685356 14.231592 13.667627 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418376 12 C 1.321871 2.198724 1.341240 7.191558 14.597071 13 C 3.609427 2.431936 1.454778 4.897537 12.343178 14 C 4.488326 2.867605 2.438335 3.775516 11.377345 15 C 4.920703 3.702441 3.267601 3.605456 10.987176 16 C 5.561560 4.195164 4.197731 4.017257 11.127039 17 C 6.137023 5.131207 5.121687 4.814061 11.366342 18 C 6.382979 5.788919 5.479120 5.081118 11.230671 19 C 5.594181 5.257300 4.679318 5.042616 11.460173 20 C 4.696084 4.176211 3.468323 4.537820 11.505027 21 C 5.778297 4.326976 3.755864 2.409768 9.955302 22 C 7.086854 5.391576 5.042476 1.300380 8.874982 23 C 9.194619 7.252161 7.177536 2.308080 7.765983 24 C 9.303399 7.563165 7.249567 1.377761 6.863454 25 C 10.631011 8.975582 8.576606 2.459708 5.388456 26 C 11.808603 10.034607 9.740164 3.741299 4.831502 27 C 13.043616 11.336925 10.975915 4.879894 3.508956 28 C 13.217001 11.684065 11.179748 5.072738 2.596025 29 C 12.186425 10.799156 10.191798 4.226261 3.509489 30 C 10.858125 9.424806 8.850829 2.840425 4.833000 31 C 14.578865 13.092915 12.552495 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570246 16.176777 33 H 2.152620 3.226325 2.129031 7.332855 14.510756 34 H 5.896217 4.207656 4.476577 4.108945 11.209526 35 H 7.424186 6.873120 6.558873 5.486150 10.942526 36 H 6.020605 4.873109 4.030343 2.567511 9.719339 37 H 10.054174 8.029585 8.069867 3.351358 7.730143 38 H 11.848017 9.945577 9.786079 4.095849 5.635114 39 H 13.955091 12.176422 11.879935 5.845410 3.488081 40 H 12.507345 11.277441 10.570515 4.860661 3.489044 41 H 10.080360 8.798058 8.124230 2.466765 5.651412 42 H 3.931694 3.305277 2.069824 4.942956 12.127861 43 H 4.146695 2.794010 2.086120 5.117245 12.439601 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639584 4.124008 2.681372 1.558979 0.000000 16 C 5.038922 5.058940 3.891799 2.586688 1.482521 17 C 5.741056 5.744820 4.982674 3.820428 2.455131 18 C 6.290691 5.863799 5.295754 4.364614 2.818144 19 C 5.728212 4.914955 4.479238 3.863549 2.420393 20 C 4.797754 3.855405 3.152173 2.664904 1.472724 21 C 5.476495 4.791352 2.596610 1.470540 1.576499 22 C 6.613601 6.176335 3.880154 2.616508 2.672595 23 C 8.507807 8.406013 6.081574 4.784516 4.870060 24 C 8.800161 8.378479 6.033404 4.829404 4.727098 25 C 10.200040 9.648554 7.311290 6.184449 5.969983 26 C 11.284429 10.870034 8.489009 7.328776 7.190631 27 C 12.577291 12.062445 9.693897 8.580506 8.369458 28 C 12.886577 12.165956 9.871603 8.846077 8.513307 29 C 11.959497 11.097361 8.888216 7.934189 7.521158 30 C 10.593848 9.792719 7.559972 6.563194 6.186593 31 C 14.286219 13.505085 11.233795 10.244270 9.875960 32 H 1.080321 3.136817 4.463654 4.876406 5.404413 33 H 3.152183 1.080358 2.873084 4.069461 4.440980 34 H 5.143186 5.496505 4.171192 2.767088 2.224958 35 H 7.355662 6.912069 6.324329 5.354475 3.798217 36 H 5.945233 4.882841 2.758698 2.182529 2.210378 37 H 9.280294 9.329209 7.024291 5.723890 5.842382 38 H 11.211071 10.983564 8.586120 7.380694 7.361912 39 H 13.430251 13.002568 10.608932 9.474839 9.309588 40 H 12.390264 11.378771 9.275656 8.418259 7.923441 41 H 9.917765 8.981327 6.849025 5.938958 5.478835 42 H 4.144757 2.665352 1.087123 2.177080 2.908141 43 H 3.900252 3.168009 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366590 1.344980 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636091 3.732627 4.058228 3.631792 2.650238 22 C 3.090795 4.137315 4.655358 4.585753 3.876529 23 C 4.717303 5.573243 6.314637 6.618035 6.136128 24 C 4.828348 5.572120 6.005371 6.185092 5.775188 25 C 6.087109 6.657020 6.902170 7.105841 6.843743 26 C 7.162875 7.720488 8.079661 8.393231 8.150244 27 C 8.370657 8.825272 9.051627 9.365674 9.214148 28 C 8.646595 9.002960 9.003519 9.226750 9.159913 29 C 7.790575 8.121006 7.973781 8.082286 8.028709 30 C 6.477346 6.906810 6.855318 6.938440 6.787326 31 C 10.013401 10.298322 10.215750 10.443249 10.444326 32 H 5.561185 6.184718 6.860845 6.453659 5.634469 33 H 5.549163 6.153418 6.028676 4.910534 3.897419 34 H 1.082964 2.109905 3.401139 3.837987 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331264 36 H 3.478289 4.388274 4.375731 3.700084 2.727557 37 H 5.537136 6.335496 7.166597 7.576998 7.139972 38 H 7.215542 7.847115 8.389570 8.767508 8.461545 39 H 9.234952 9.690636 9.989192 10.361350 10.210514 40 H 8.286180 8.528793 8.200459 8.226078 8.248215 41 H 5.925148 6.329695 6.127241 6.074078 5.923724 42 H 4.313666 5.252706 5.269973 4.253008 2.952577 43 H 4.671885 5.866792 6.283198 5.520793 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098632 4.722052 3.021736 2.507080 1.401264 27 C 7.283861 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267448 2.792432 29 C 6.489402 5.518432 4.953962 3.764837 2.422049 30 C 5.127725 4.132241 3.772894 2.485694 1.400650 31 C 8.831539 7.726903 6.621072 5.705512 4.230507 32 H 6.302923 7.329213 9.053118 9.467228 10.897094 33 H 5.004382 6.455930 8.790449 8.600213 9.774270 34 H 2.961719 3.061180 4.264148 4.677280 6.023762 35 H 4.871054 5.274412 6.687662 6.291456 7.003186 36 H 1.085495 2.131791 4.486834 3.912322 4.945766 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293841 4.840723 2.721577 2.734505 2.162378 39 H 8.228642 6.868903 5.067112 4.654258 3.406319 40 H 6.951827 6.156563 5.897187 4.634957 3.406515 41 H 4.471689 3.734285 4.039989 2.676527 2.147024 42 H 2.751395 4.143530 6.477888 6.199787 7.344963 43 H 3.084930 4.113280 6.090408 6.132863 7.408640 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455694 3.722907 32 H 11.919756 13.240228 13.622342 12.748774 11.372904 33 H 11.053143 12.175984 12.160686 11.019278 9.770207 34 H 6.953215 8.232118 8.680487 7.968005 6.638329 35 H 8.128469 8.984324 8.856081 7.845346 6.853580 36 H 6.264978 7.329788 7.313120 6.227926 4.937235 37 H 2.911322 4.245369 5.282064 5.311281 4.313310 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393864 2.147683 1.083428 42 H 8.604382 9.719730 9.744405 8.660255 7.392390 43 H 8.499651 9.715714 9.968793 9.065226 7.750998 31 32 33 34 35 31 C 0.000000 32 H 15.035613 0.000000 33 H 13.451331 4.168234 0.000000 34 H 10.077245 5.535127 6.123599 0.000000 35 H 9.982372 7.894452 7.019762 4.186018 0.000000 36 H 8.632461 6.869213 4.860576 3.972650 5.117556 37 H 6.624294 9.746875 9.768086 4.956046 7.481311 38 H 4.586826 11.772942 11.264006 6.845288 8.501774 39 H 2.673777 14.053727 13.154557 9.015634 9.904664 40 H 2.673985 13.224177 11.203536 8.584158 8.006922 41 H 4.600515 10.744660 8.888642 6.237858 6.164570 42 H 11.052889 5.194038 2.567933 4.798252 6.240314 43 H 11.330581 4.807524 3.518182 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560005 0.000000 38 H 6.614237 2.249146 0.000000 39 H 8.328840 4.697406 2.460372 0.000000 40 H 6.550588 6.333412 4.958905 4.301268 0.000000 41 H 4.134823 4.787084 4.295933 4.958190 2.483075 42 H 2.486737 7.484862 8.832332 10.686560 8.928404 43 H 3.237851 6.969145 8.527044 10.583004 9.506602 41 42 43 41 H 0.000000 42 H 6.577340 0.000000 43 H 7.126979 1.780559 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): 0.3272166 0.0637437 0.0618389 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 2865.8973502037 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000045 0.000033 -0.000022 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1794. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1324 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1794. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2784 1347. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000052 -0.000000056 -0.000001075 2 9 -0.000000216 0.000001461 0.000000321 3 9 -0.000000153 0.000001296 0.000000864 4 8 -0.000000196 0.000000765 -0.000000775 5 1 -0.000000219 0.000001402 -0.000001088 6 7 -0.000000325 0.000002612 -0.000000271 7 7 -0.000000281 0.000001968 -0.000000663 8 7 -0.000000193 0.000001523 -0.000000633 9 7 0.000000119 -0.000000606 0.000000028 10 7 0.000000462 -0.000003919 0.000001011 11 6 -0.000000177 0.000002880 -0.000000813 12 6 -0.000000330 0.000002243 0.000000044 13 6 -0.000000127 0.000001045 -0.000000281 14 6 -0.000000028 0.000000910 -0.000000376 15 6 -0.000000308 0.000001000 0.000000272 16 6 -0.000000028 0.000001015 -0.000000006 17 6 -0.000000015 0.000001490 0.000000474 18 6 -0.000000270 0.000001315 0.000001070 19 6 -0.000000113 0.000001103 0.000001308 20 6 0.000000137 0.000001255 0.000000756 21 6 -0.000000019 0.000000199 -0.000000044 22 6 -0.000000050 -0.000000329 -0.000000418 23 6 -0.000000013 -0.000001010 -0.000000768 24 6 0.000000141 -0.000001119 -0.000000489 25 6 0.000000167 -0.000001711 -0.000000038 26 6 0.000000144 -0.000002244 -0.000000263 27 6 0.000000281 -0.000002789 -0.000000179 28 6 0.000000324 -0.000002810 0.000000537 29 6 0.000000304 -0.000002424 0.000000851 30 6 0.000000270 -0.000001724 0.000000559 31 6 0.000000480 -0.000003469 0.000000581 32 1 -0.000000383 0.000002969 -0.000000950 33 1 -0.000000177 0.000001947 0.000000333 34 1 -0.000000141 0.000001075 -0.000000441 35 1 -0.000000028 0.000001139 0.000001464 36 1 0.000000021 0.000000042 0.000000225 37 1 0.000000076 -0.000001089 -0.000001271 38 1 0.000000183 -0.000002038 -0.000000888 39 1 0.000000319 -0.000003060 -0.000000416 40 1 0.000000351 -0.000002537 0.000001269 41 1 0.000000203 -0.000001525 0.000000828 42 1 -0.000000080 0.000000918 0.000000060 43 1 -0.000000167 0.000000886 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003919 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000048 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 133 DE= -2.00D-11 DEPred=-3.86D-11 R= 5.18D-01 Trust test= 5.18D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.29563209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.78347 0.21653 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 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-0.00000 -0.00000 -0.00000 -0.00000 0.01647 D91 0.00695 0.00000 -0.00000 -0.00000 -0.00000 0.00695 D92 -3.12607 -0.00000 -0.00000 -0.00000 -0.00000 -3.12607 D93 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D94 -0.00504 -0.00000 0.00000 0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 0.00000 0.00000 0.00000 -0.00548 D96 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13749 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D99 3.12956 0.00000 0.00000 0.00000 0.00000 3.12956 D100 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 -0.00000 0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 -0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D110 3.14088 0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 0.00000 0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.989645D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618155 5.312578 7.284440 2 9 0 -1.114001 7.942115 3.832643 3 9 0 3.890588 9.618383 3.870322 4 8 0 3.106232 5.627729 4.901543 5 1 0 3.255443 5.388008 3.965262 6 7 0 5.272894 7.439840 0.955614 7 7 0 4.363242 6.039337 2.465092 8 7 0 4.956399 7.080650 3.087582 9 7 0 2.048755 7.544106 8.478211 10 7 0 -0.372956 9.400909 15.457646 11 6 0 4.576192 6.301040 1.187994 12 6 0 5.490147 7.904715 2.173823 13 6 0 4.935432 7.172744 4.539291 14 6 0 3.532505 6.929901 5.061229 15 6 0 2.417086 8.010123 4.922029 16 6 0 1.059375 7.519461 4.584779 17 6 0 0.115831 8.375070 4.148269 18 6 0 0.349397 9.805980 4.257574 19 6 0 1.638400 10.186024 4.202726 20 6 0 2.662343 9.349263 4.360360 21 6 0 3.065477 7.582003 6.293761 22 6 0 2.282581 6.923116 7.359871 23 6 0 0.985137 5.532045 8.862348 24 6 0 1.313429 6.768395 9.347575 25 6 0 0.950697 7.317983 10.667572 26 6 0 0.329332 6.523604 11.640407 27 6 0 -0.014697 7.054622 12.873201 28 6 0 0.265956 8.398123 13.149930 29 6 0 0.891215 9.200906 12.189868 30 6 0 1.229535 8.659356 10.958756 31 6 0 -0.087956 8.953652 14.428286 32 1 0 4.216047 5.648222 0.406190 33 1 0 6.011129 8.812965 2.439968 34 1 0 0.827472 6.468505 4.705291 35 1 0 -0.477392 10.443492 4.565429 36 1 0 3.693277 8.374093 6.689692 37 1 0 0.411263 4.748224 9.334522 38 1 0 0.117312 5.478775 11.441304 39 1 0 -0.494794 6.436578 13.623361 40 1 0 1.106785 10.240135 12.411420 41 1 0 1.713471 9.271398 10.207074 42 1 0 5.320191 8.149267 4.822483 43 1 0 5.578073 6.392569 4.956262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127771 0.000000 3 F 5.946436 5.277991 0.000000 4 O 2.826993 4.930446 4.195706 0.000000 5 H 3.701802 5.062913 4.278843 0.977932 0.000000 6 N 7.611596 7.022963 3.892601 4.852683 4.163906 7 N 5.593728 5.957428 3.873970 2.772325 1.975338 8 N 5.646554 6.176325 2.861594 2.970615 2.555115 9 N 2.567143 5.634070 5.378440 4.193246 5.145052 10 N 9.353089 11.739588 12.348732 11.737673 12.702108 11 C 6.847897 6.485799 4.320845 4.050256 3.207994 12 C 6.915916 6.809394 2.893675 4.278805 3.812738 13 C 4.690457 6.138967 2.742329 2.421626 2.517370 14 C 3.350094 4.911620 2.962164 1.379442 1.911894 15 C 3.673694 3.695939 2.421526 2.480150 2.914401 16 C 3.531393 2.338355 3.596065 2.805105 3.122436 17 C 4.633724 1.341475 3.983952 4.130110 4.337419 18 C 5.564380 2.407507 3.567238 5.047041 5.296133 19 C 5.766094 3.570406 2.346286 4.839518 5.068745 20 C 5.092680 4.064397 1.349499 3.786784 4.024849 21 C 2.868184 4.863622 3.271193 2.399817 3.204935 22 C 1.743842 5.001647 4.693304 2.898242 3.850504 23 C 1.714255 5.959258 7.075318 4.494016 5.399674 24 C 2.543381 6.138771 6.690626 4.927724 5.886100 25 C 3.989076 7.167201 7.754831 6.383602 7.345584 26 C 4.701287 8.065765 9.090348 7.343436 8.292138 27 C 6.077432 9.150290 10.142778 8.678914 9.634458 28 C 6.764096 9.429955 10.036838 9.153040 10.117111 29 C 6.301647 8.686118 8.853551 8.413892 9.368666 30 C 4.985233 7.535787 7.631961 7.028698 7.982166 31 C 8.197730 10.693158 11.302269 10.584113 11.548463 32 H 7.360164 6.738838 5.279045 4.630368 3.695601 33 H 7.417536 7.312004 2.681662 4.964223 4.653027 34 H 2.934851 2.588891 4.472313 2.436835 2.758652 35 H 6.173379 2.683119 4.499247 6.012230 6.312858 36 H 3.746028 5.608855 3.088048 3.329357 4.065823 37 H 2.444979 6.542022 8.104421 5.261910 6.109635 38 H 4.422632 8.091718 9.417735 7.191961 8.108471 39 H 6.775681 9.925131 11.156936 9.470572 10.413580 40 H 7.129393 9.154682 9.004804 9.037164 9.974841 41 H 4.921700 7.098941 6.709297 6.585194 7.511233 42 H 5.273813 6.513180 2.260238 3.356490 3.552825 43 H 4.718871 6.960421 3.799045 2.588044 2.717689 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616553 6.142317 0.000000 10 N 15.685355 14.231592 13.667630 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815396 15.418374 12 C 1.321871 2.198724 1.341240 7.191559 14.597073 13 C 3.609427 2.431936 1.454778 4.897540 12.343184 14 C 4.488326 2.867605 2.438336 3.775517 11.377346 15 C 4.920702 3.702440 3.267602 3.605451 10.987168 16 C 5.561557 4.195161 4.197731 4.017250 11.127025 17 C 6.137020 5.131203 5.121688 4.814052 11.366322 18 C 6.382976 5.788916 5.479121 5.081110 11.230650 19 C 5.594177 5.257295 4.679317 5.042608 11.460157 20 C 4.696080 4.176207 3.468322 4.537817 11.505020 21 C 5.778297 4.326976 3.755865 2.409768 9.955302 22 C 7.086853 5.391575 5.042477 1.300380 8.874982 23 C 9.194617 7.252160 7.177536 2.308080 7.765983 24 C 9.303398 7.563164 7.249569 1.377761 6.863454 25 C 10.631010 8.975582 8.576609 2.459708 5.388456 26 C 11.808603 10.034608 9.740168 3.741300 4.831501 27 C 13.043615 11.336926 10.975920 4.879894 3.508956 28 C 13.217000 11.684065 11.179751 5.072738 2.596025 29 C 12.186424 10.799155 10.191801 4.226261 3.509489 30 C 10.858123 9.424805 8.850831 2.840424 4.833000 31 C 14.578863 13.092915 12.552499 6.477326 1.157949 32 H 2.151439 2.100884 3.128872 8.570242 16.176772 33 H 2.152619 3.226325 2.129031 7.332857 14.510761 34 H 5.896215 4.207654 4.476578 4.108938 11.209512 35 H 7.424183 6.873117 6.558874 5.486139 10.942499 36 H 6.020604 4.873109 4.030344 2.567514 9.719343 37 H 10.054172 8.029582 8.069866 3.351359 7.730144 38 H 11.848017 9.945579 9.786084 4.095850 5.635113 39 H 13.955092 12.176423 11.879940 5.845411 3.488080 40 H 12.507343 11.277440 10.570517 4.860660 3.489045 41 H 10.080358 8.798056 8.124231 2.466764 5.651412 42 H 3.931692 3.305276 2.069823 4.942960 12.127870 43 H 4.146697 2.794014 2.086120 5.117249 12.439611 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639582 4.124008 2.681372 1.558979 0.000000 16 C 5.038918 5.058939 3.891799 2.586689 1.482521 17 C 5.741050 5.744819 4.982674 3.820428 2.455131 18 C 6.290685 5.863799 5.295754 4.364616 2.818145 19 C 5.728205 4.914954 4.479236 3.863548 2.420391 20 C 4.797748 3.855403 3.152171 2.664904 1.472724 21 C 5.476494 4.791352 2.596611 1.470540 1.576498 22 C 6.613600 6.176334 3.880155 2.616507 2.672593 23 C 8.507805 8.406012 6.081574 4.784515 4.870058 24 C 8.800159 8.378479 6.033407 4.829404 4.727093 25 C 10.200038 9.648555 7.311295 6.184449 5.969977 26 C 11.284427 10.870036 8.489016 7.328777 7.190624 27 C 12.577290 12.062448 9.693905 8.580507 8.369450 28 C 12.886575 12.165958 9.871609 8.846078 8.513299 29 C 11.959494 11.097361 8.888220 7.934189 7.521152 30 C 10.593846 9.792719 7.559975 6.563194 6.186587 31 C 14.286216 13.505087 11.233801 10.244270 9.875952 32 H 1.080321 3.136817 4.463654 4.876404 5.404409 33 H 3.152182 1.080358 2.873083 4.069462 4.440982 34 H 5.143183 5.496505 4.171192 2.767089 2.224958 35 H 7.355657 6.912068 6.324329 5.354476 3.798217 36 H 5.945231 4.882841 2.758698 2.182528 2.210378 37 H 9.280291 9.329208 7.024290 5.723889 5.842381 38 H 11.211071 10.983567 8.586128 7.380695 7.361905 39 H 13.430250 13.002571 10.608940 9.474840 9.309580 40 H 12.390261 11.378771 9.275659 8.418258 7.923435 41 H 9.917763 8.981327 6.849026 5.938958 5.478832 42 H 4.144755 2.665350 1.087123 2.177080 2.908141 43 H 3.900255 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442958 2.734732 2.359847 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631790 2.650238 22 C 3.090793 4.137314 4.655358 4.585750 3.876529 23 C 4.717302 5.573242 6.314636 6.618033 6.136128 24 C 4.828340 5.572111 6.005364 6.185084 5.775185 25 C 6.087099 6.657007 6.902157 7.105831 6.843738 26 C 7.162862 7.720469 8.079643 8.393217 8.150238 27 C 8.370642 8.825251 9.051606 9.365658 9.214141 28 C 8.646582 9.002941 9.003500 9.226736 9.159906 29 C 7.790566 8.120993 7.973768 8.082275 8.028705 30 C 6.477338 6.906800 6.855307 6.938431 6.787322 31 C 10.013387 10.298302 10.215730 10.443234 10.444319 32 H 5.561179 6.184710 6.860837 6.453650 5.634462 33 H 5.549165 6.153421 6.028680 4.910537 3.897421 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700083 2.727557 37 H 5.537136 6.335496 7.166598 7.576996 7.139973 38 H 7.215527 7.847094 8.389550 8.767492 8.461538 39 H 9.234936 9.690613 9.989169 10.361333 10.210506 40 H 8.286171 8.528782 8.200447 8.226068 8.248211 41 H 5.925144 6.329690 6.127237 6.074074 5.923723 42 H 4.313666 5.252706 5.269973 4.253006 2.952575 43 H 4.671885 5.866792 6.283199 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098633 4.722053 3.021735 2.507080 1.401264 27 C 7.283862 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267449 2.792432 29 C 6.489402 5.518432 4.953963 3.764838 2.422049 30 C 5.127724 4.132241 3.772895 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302921 7.329210 9.053114 9.467224 10.897090 33 H 5.004383 6.455931 8.790449 8.600215 9.774273 34 H 2.961720 3.061178 4.264145 4.677273 6.023752 35 H 4.871054 5.274410 6.687661 6.291446 7.003170 36 H 1.085495 2.131792 4.486835 3.912324 4.945769 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293842 4.840724 2.721575 2.734505 2.162378 39 H 8.228643 6.868904 5.067112 4.654258 3.406319 40 H 6.951827 6.156563 5.897188 4.634958 3.406515 41 H 4.471689 3.734285 4.039991 2.676528 2.147024 42 H 2.751396 4.143532 6.477890 6.199791 7.344969 43 H 3.084930 4.113281 6.090408 6.132867 7.408647 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919752 13.240223 13.622337 12.748770 11.372899 33 H 11.053148 12.175989 12.160691 11.019282 9.770210 34 H 6.953201 8.232104 8.680475 7.967996 6.638321 35 H 8.128446 8.984297 8.856057 7.845328 6.853566 36 H 6.264983 7.329792 7.313123 6.227929 4.937237 37 H 2.911321 4.245369 5.282065 5.311283 4.313312 38 H 1.084556 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604391 9.719740 9.744413 8.660261 7.392395 43 H 8.499661 9.715725 9.968802 9.065232 7.751003 31 32 33 34 35 31 C 0.000000 32 H 15.035608 0.000000 33 H 13.451335 4.168234 0.000000 34 H 10.077231 5.535122 6.123601 0.000000 35 H 9.982346 7.894445 7.019766 4.186019 0.000000 36 H 8.632465 6.869211 4.860577 3.972650 5.117556 37 H 6.624295 9.746871 9.768086 4.956044 7.481312 38 H 4.586826 11.772939 11.264012 6.845273 8.501749 39 H 2.673777 14.053723 13.154563 9.015618 9.904634 40 H 2.673985 13.224172 11.203538 8.584150 8.006906 41 H 4.600514 10.744656 8.888643 6.237854 6.164563 42 H 11.052897 5.194036 2.567931 4.798252 6.240313 43 H 11.330590 4.807528 3.518180 4.757832 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614243 2.249142 0.000000 39 H 8.328845 4.697405 2.460372 0.000000 40 H 6.550589 6.333415 4.958905 4.301268 0.000000 41 H 4.134823 4.787087 4.295933 4.958191 2.483075 42 H 2.486738 7.484863 8.832342 10.686571 8.928408 43 H 3.237850 6.969143 8.527057 10.583017 9.506606 41 42 43 41 H 0.000000 42 H 6.577342 0.000000 43 H 7.126979 1.780559 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): 0.3272172 0.0637437 0.0618389 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 2865.8977983162 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000021 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1937 29. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2746 1298. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000103 -0.000000231 -0.000001016 2 9 -0.000000120 0.000001509 0.000000328 3 9 -0.000000128 0.000001433 0.000000889 4 8 -0.000000100 0.000001015 -0.000001131 5 1 -0.000000181 0.000001297 -0.000001059 6 7 -0.000000275 0.000002760 -0.000000233 7 7 -0.000000221 0.000002106 -0.000000965 8 7 -0.000000262 0.000001872 -0.000000196 9 7 0.000000056 -0.000000844 -0.000000013 10 7 0.000000500 -0.000003901 0.000000990 11 6 -0.000000429 0.000002341 -0.000000660 12 6 -0.000000173 0.000002034 0.000000000 13 6 -0.000000139 0.000001047 -0.000000375 14 6 -0.000000167 0.000000822 -0.000000366 15 6 0.000000045 0.000000863 0.000000062 16 6 -0.000000166 0.000001170 0.000000072 17 6 -0.000000209 0.000001194 0.000000475 18 6 0.000000057 0.000001196 0.000001156 19 6 0.000000030 0.000001399 0.000001154 20 6 -0.000000277 0.000001118 0.000000800 21 6 -0.000000039 0.000000316 -0.000000009 22 6 0.000000059 -0.000000139 -0.000000267 23 6 0.000000116 -0.000000734 -0.000000984 24 6 0.000000072 -0.000001120 -0.000000185 25 6 0.000000206 -0.000001715 -0.000000104 26 6 0.000000307 -0.000002086 -0.000000502 27 6 0.000000339 -0.000002546 -0.000000051 28 6 0.000000334 -0.000002884 0.000000497 29 6 0.000000247 -0.000002484 0.000000877 30 6 0.000000164 -0.000001978 0.000000530 31 6 0.000000403 -0.000003508 0.000000664 32 1 -0.000000356 0.000002977 -0.000001065 33 1 -0.000000240 0.000002035 0.000000393 34 1 -0.000000137 0.000001034 -0.000000458 35 1 -0.000000107 0.000001177 0.000001467 36 1 -0.000000008 0.000000097 0.000000327 37 1 0.000000038 -0.000001093 -0.000001198 38 1 0.000000195 -0.000002098 -0.000000872 39 1 0.000000339 -0.000003070 -0.000000403 40 1 0.000000327 -0.000002542 0.000001281 41 1 0.000000202 -0.000001512 0.000000774 42 1 -0.000000109 0.000000884 0.000000128 43 1 -0.000000091 0.000000794 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003901 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 0.000000155 RMS 0.000000050 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 134 DE= -2.64D-11 DEPred=-3.99D-12 R= 6.61D+00 Trust test= 6.61D+00 RLast= 4.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-4.28369990D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.26139 0.73861 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 -0.00000 2.74913 R13 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0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.950418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618140 5.312584 7.284435 2 9 0 -1.114001 7.942117 3.832630 3 9 0 3.890588 9.618384 3.870324 4 8 0 3.106228 5.627730 4.901542 5 1 0 3.255444 5.388008 3.965263 6 7 0 5.272903 7.439836 0.955618 7 7 0 4.363248 6.039334 2.465096 8 7 0 4.956401 7.080650 3.087586 9 7 0 2.048751 7.544107 8.478211 10 7 0 -0.372941 9.400902 15.457655 11 6 0 4.576202 6.301034 1.187998 12 6 0 5.490150 7.904714 2.173828 13 6 0 4.935430 7.172744 4.539295 14 6 0 3.532501 6.929902 5.061229 15 6 0 2.417083 8.010125 4.922025 16 6 0 1.059372 7.519462 4.584772 17 6 0 0.115830 8.375071 4.148259 18 6 0 0.349396 9.805981 4.257563 19 6 0 1.638399 10.186026 4.202718 20 6 0 2.662341 9.349264 4.360357 21 6 0 3.065471 7.582006 6.293759 22 6 0 2.282573 6.923119 7.359869 23 6 0 0.985125 5.532050 8.862344 24 6 0 1.313423 6.768397 9.347574 25 6 0 0.950696 7.317983 10.667573 26 6 0 0.329341 6.523601 11.640412 27 6 0 -0.014685 7.054617 12.873207 28 6 0 0.265963 8.398120 13.149935 29 6 0 0.891214 9.200905 12.189869 30 6 0 1.229529 8.659358 10.958756 31 6 0 -0.087944 8.953647 14.428293 32 1 0 4.216061 5.648214 0.406194 33 1 0 6.011129 8.812965 2.439973 34 1 0 0.827469 6.468506 4.705285 35 1 0 -0.477394 10.443493 4.565414 36 1 0 3.693269 8.374095 6.689692 37 1 0 0.411248 4.748230 9.334518 38 1 0 0.117325 5.478771 11.441310 39 1 0 -0.494775 6.436571 13.623370 40 1 0 1.106781 10.240136 12.411421 41 1 0 1.713458 9.271402 10.207071 42 1 0 5.320188 8.149268 4.822488 43 1 0 5.578069 6.392570 4.956268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127767 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701805 5.062915 4.278844 0.977932 0.000000 6 N 7.611597 7.022964 3.892606 4.852682 4.163904 7 N 5.593730 5.957432 3.873974 2.772325 1.975337 8 N 5.646555 6.176325 2.861596 2.970614 2.555114 9 N 2.567143 5.634078 5.378439 4.193247 5.145053 10 N 9.353089 11.739610 12.348733 11.737673 12.702109 11 C 6.847898 6.485803 4.320851 4.050256 3.207993 12 C 6.915917 6.809393 2.893677 4.278804 3.812736 13 C 4.690458 6.138967 2.742329 2.421625 2.517369 14 C 3.350095 4.911620 2.962164 1.379442 1.911895 15 C 3.673693 3.695938 2.421526 2.480150 2.914402 16 C 3.531390 2.338355 3.596066 2.805104 3.122438 17 C 4.633720 1.341475 3.983952 4.130109 4.337420 18 C 5.564376 2.407507 3.567238 5.047040 5.296135 19 C 5.766093 3.570406 2.346286 4.839518 5.068747 20 C 5.092679 4.064397 1.349499 3.786784 4.024850 21 C 2.868184 4.863622 3.271191 2.399817 3.204936 22 C 1.743842 5.001649 4.693303 2.898243 3.850506 23 C 1.714255 5.959260 7.075317 4.494017 5.399676 24 C 2.543381 6.138779 6.690625 4.927724 5.886102 25 C 3.989076 7.167215 7.754830 6.383603 7.345586 26 C 4.701287 8.065785 9.090348 7.343436 8.292139 27 C 6.077432 9.150311 10.142779 8.678914 9.634459 28 C 6.764096 9.429974 10.036838 9.153040 10.117113 29 C 6.301647 8.686132 8.853551 8.413892 9.368667 30 C 4.985233 7.535797 7.631961 7.028699 7.982168 31 C 8.197730 10.693179 11.302270 10.584113 11.548465 32 H 7.360166 6.738843 5.279051 4.630367 3.695600 33 H 7.417536 7.312001 2.681660 4.964222 4.653025 34 H 2.934848 2.588891 4.472314 2.436835 2.758654 35 H 6.173375 2.683119 4.499247 6.012229 6.312860 36 H 3.746029 5.608855 3.088045 3.329357 4.065824 37 H 2.444979 6.542023 8.104420 5.261912 6.109637 38 H 4.422632 8.091739 9.417735 7.191960 8.108472 39 H 6.775681 9.925155 11.156937 9.470571 10.413580 40 H 7.129393 9.154694 9.004804 9.037165 9.974843 41 H 4.921700 7.098946 6.709296 6.585195 7.511235 42 H 5.273815 6.513180 2.260238 3.356490 3.552824 43 H 4.718873 6.960421 3.799045 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616554 6.142316 0.000000 10 N 15.685356 14.231592 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418376 12 C 1.321871 2.198724 1.341240 7.191558 14.597071 13 C 3.609427 2.431936 1.454778 4.897538 12.343179 14 C 4.488326 2.867605 2.438336 3.775516 11.377345 15 C 4.920703 3.702442 3.267602 3.605454 10.987174 16 C 5.561559 4.195164 4.197731 4.017256 11.127036 17 C 6.137021 5.131206 5.121687 4.814059 11.366339 18 C 6.382977 5.788919 5.479121 5.081117 11.230669 19 C 5.594179 5.257299 4.679318 5.042615 11.460171 20 C 4.696082 4.176211 3.468323 4.537820 11.505027 21 C 5.778297 4.326977 3.755865 2.409768 9.955302 22 C 7.086854 5.391576 5.042476 1.300380 8.874982 23 C 9.194618 7.252161 7.177536 2.308080 7.765983 24 C 9.303399 7.563165 7.249568 1.377761 6.863454 25 C 10.631010 8.975582 8.576607 2.459708 5.388456 26 C 11.808603 10.034607 9.740165 3.741299 4.831502 27 C 13.043615 11.336925 10.975917 4.879894 3.508956 28 C 13.217001 11.684066 11.179749 5.072738 2.596025 29 C 12.186425 10.799156 10.191800 4.226261 3.509488 30 C 10.858124 9.424807 8.850830 2.840425 4.833000 31 C 14.578864 13.092915 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570245 16.176776 33 H 2.152619 3.226325 2.129031 7.332855 14.510757 34 H 5.896216 4.207657 4.476578 4.108943 11.209522 35 H 7.424184 6.873120 6.558873 5.486148 10.942523 36 H 6.020605 4.873109 4.030343 2.567512 9.719340 37 H 10.054173 8.029584 8.069867 3.351359 7.730143 38 H 11.848016 9.945577 9.786080 4.095849 5.635114 39 H 13.955091 12.176422 11.879936 5.845410 3.488081 40 H 12.507345 11.277442 10.570516 4.860661 3.489044 41 H 10.080360 8.798059 8.124231 2.466765 5.651412 42 H 3.931693 3.305277 2.069824 4.942957 12.127864 43 H 4.146696 2.794012 2.086120 5.117246 12.439602 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060383 3.622118 1.516442 0.000000 15 C 4.639584 4.124008 2.681372 1.558979 0.000000 16 C 5.038922 5.058939 3.891799 2.586688 1.482521 17 C 5.741054 5.744819 4.982674 3.820428 2.455131 18 C 6.290689 5.863798 5.295754 4.364615 2.818145 19 C 5.728210 4.914954 4.479237 3.863548 2.420392 20 C 4.797752 3.855404 3.152172 2.664904 1.472724 21 C 5.476495 4.791351 2.596611 1.470540 1.576498 22 C 6.613601 6.176334 3.880154 2.616507 2.672594 23 C 8.507806 8.406012 6.081574 4.784516 4.870059 24 C 8.800161 8.378478 6.033405 4.829404 4.727096 25 C 10.200040 9.648554 7.311291 6.184449 5.969981 26 C 11.284428 10.870034 8.489011 7.328776 7.190629 27 C 12.577291 12.062446 9.693899 8.580506 8.369456 28 C 12.886577 12.165957 9.871604 8.846077 8.513305 29 C 11.959497 11.097361 8.888217 7.934189 7.521157 30 C 10.593848 9.792719 7.559973 6.563194 6.186591 31 C 14.286218 13.505085 11.233797 10.244269 9.875957 32 H 1.080321 3.136817 4.463654 4.876406 5.404412 33 H 3.152182 1.080358 2.873084 4.069461 4.440980 34 H 5.143185 5.496505 4.171192 2.767089 2.224958 35 H 7.355661 6.912068 6.324329 5.354476 3.798217 36 H 5.945232 4.882840 2.758698 2.182529 2.210378 37 H 9.280293 9.329208 7.024290 5.723889 5.842382 38 H 11.211071 10.983564 8.586122 7.380694 7.361910 39 H 13.430251 13.002568 10.608934 9.474839 9.309586 40 H 12.390263 11.378771 9.275657 8.418259 7.923440 41 H 9.917765 8.981327 6.849026 5.938959 5.478834 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900253 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090794 4.137316 4.655360 4.585753 3.876529 23 C 4.717303 5.573244 6.314638 6.618035 6.136129 24 C 4.828346 5.572118 6.005371 6.185090 5.775188 25 C 6.087107 6.657018 6.902168 7.105839 6.843742 26 C 7.162872 7.720484 8.079658 8.393228 8.150243 27 C 8.370654 8.825268 9.051624 9.365671 9.214147 28 C 8.646592 9.002957 9.003517 9.226748 9.159912 29 C 7.790573 8.121005 7.973780 8.082285 8.028709 30 C 6.477344 6.906809 6.855317 6.938439 6.787326 31 C 10.013398 10.298319 10.215748 10.443247 10.444325 32 H 5.561184 6.184715 6.860843 6.453656 5.634467 33 H 5.549163 6.153418 6.028676 4.910533 3.897419 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375732 3.700084 2.727557 37 H 5.537136 6.335497 7.166599 7.576998 7.139973 38 H 7.215538 7.847111 8.389567 8.767504 8.461544 39 H 9.234949 9.690632 9.989189 10.361347 10.210513 40 H 8.286178 8.528792 8.200459 8.226077 8.248215 41 H 5.925147 6.329695 6.127242 6.074078 5.923725 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098633 4.722052 3.021736 2.507080 1.401264 27 C 7.283861 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267448 2.792432 29 C 6.489402 5.518432 4.953962 3.764837 2.422049 30 C 5.127725 4.132241 3.772894 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302923 7.329212 9.053117 9.467227 10.897093 33 H 5.004382 6.455930 8.790449 8.600213 9.774270 34 H 2.961720 3.061179 4.264147 4.677278 6.023759 35 H 4.871055 5.274413 6.687664 6.291455 7.003184 36 H 1.085495 2.131791 4.486835 3.912323 4.945768 37 H 4.931673 3.482992 1.080118 2.212502 2.944770 38 H 6.293841 4.840723 2.721577 2.734505 2.162378 39 H 8.228642 6.868903 5.067112 4.654258 3.406319 40 H 6.951828 6.156563 5.897187 4.634958 3.406515 41 H 4.471690 3.734285 4.039990 2.676527 2.147024 42 H 2.751395 4.143531 6.477889 6.199788 7.344965 43 H 3.084930 4.113280 6.090407 6.132864 7.408642 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919754 13.240227 13.622341 12.748774 11.372903 33 H 11.053144 12.175985 12.160687 11.019279 9.770208 34 H 6.953211 8.232114 8.680484 7.968003 6.638327 35 H 8.128466 8.984320 8.856078 7.845344 6.853579 36 H 6.264980 7.329789 7.313121 6.227927 4.937236 37 H 2.911322 4.245369 5.282064 5.311282 4.313311 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604385 9.719733 9.744408 8.660258 7.392392 43 H 8.499653 9.715715 9.968795 9.065227 7.750999 31 32 33 34 35 31 C 0.000000 32 H 15.035612 0.000000 33 H 13.451332 4.168234 0.000000 34 H 10.077241 5.535126 6.123599 0.000000 35 H 9.982369 7.894450 7.019762 4.186019 0.000000 36 H 8.632462 6.869213 4.860576 3.972650 5.117557 37 H 6.624294 9.746874 9.768086 4.956045 7.481313 38 H 4.586826 11.772941 11.264007 6.845284 8.501770 39 H 2.673777 14.053726 13.154558 9.015630 9.904660 40 H 2.673985 13.224176 11.203537 8.584156 8.006921 41 H 4.600515 10.744660 8.888642 6.237857 6.164570 42 H 11.052892 5.194037 2.567932 4.798252 6.240314 43 H 11.330582 4.807526 3.518181 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614239 2.249145 0.000000 39 H 8.328841 4.697406 2.460372 0.000000 40 H 6.550589 6.333413 4.958905 4.301268 0.000000 41 H 4.134824 4.787085 4.295933 4.958191 2.483075 42 H 2.486737 7.484862 8.832335 10.686564 8.928406 43 H 3.237850 6.969144 8.527046 10.583006 9.506602 41 42 43 41 H 0.000000 42 H 6.577342 0.000000 43 H 7.126979 1.780559 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): 0.3272168 0.0637437 0.0618389 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 2865.8974592310 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000016 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3330 3250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2598 586. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000013 -0.000000184 -0.000001021 2 9 -0.000000149 0.000001501 0.000000344 3 9 -0.000000159 0.000001367 0.000000854 4 8 -0.000000127 0.000000901 -0.000001001 5 1 -0.000000212 0.000001345 -0.000001072 6 7 -0.000000343 0.000002710 -0.000000223 7 7 -0.000000261 0.000002036 -0.000000847 8 7 -0.000000203 0.000001731 -0.000000352 9 7 0.000000028 -0.000000737 -0.000000014 10 7 0.000000459 -0.000003912 0.000000963 11 6 -0.000000349 0.000002595 -0.000000740 12 6 -0.000000191 0.000002089 -0.000000014 13 6 -0.000000114 0.000001034 -0.000000339 14 6 -0.000000108 0.000000862 -0.000000385 15 6 -0.000000078 0.000000886 0.000000179 16 6 -0.000000144 0.000001112 0.000000013 17 6 -0.000000129 0.000001294 0.000000461 18 6 -0.000000068 0.000001298 0.000001131 19 6 -0.000000077 0.000001233 0.000001239 20 6 -0.000000055 0.000001227 0.000000759 21 6 -0.000000044 0.000000280 -0.000000010 22 6 0.000000033 -0.000000217 -0.000000318 23 6 0.000000090 -0.000000835 -0.000000890 24 6 0.000000091 -0.000001119 -0.000000310 25 6 0.000000205 -0.000001710 -0.000000076 26 6 0.000000227 -0.000002136 -0.000000426 27 6 0.000000274 -0.000002719 -0.000000146 28 6 0.000000337 -0.000002874 0.000000444 29 6 0.000000322 -0.000002425 0.000000805 30 6 0.000000239 -0.000001905 0.000000545 31 6 0.000000413 -0.000003429 0.000000804 32 1 -0.000000388 0.000002984 -0.000001015 33 1 -0.000000205 0.000001995 0.000000377 34 1 -0.000000137 0.000001046 -0.000000457 35 1 -0.000000062 0.000001147 0.000001479 36 1 0.000000005 0.000000079 0.000000289 37 1 0.000000061 -0.000001093 -0.000001224 38 1 0.000000177 -0.000002064 -0.000000880 39 1 0.000000302 -0.000003057 -0.000000402 40 1 0.000000346 -0.000002535 0.000001293 41 1 0.000000221 -0.000001528 0.000000810 42 1 -0.000000098 0.000000904 0.000000104 43 1 -0.000000117 0.000000824 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003912 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000031 Search for a local minimum. Step number 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 135 DE= 6.23D-11 DEPred=-7.95D-12 R=-7.84D+00 Trust test=-7.84D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.36466593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.54067 0.45933 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 0.00000 0.00000 3.29538 R2 3.23947 0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 0.00000 2.05436 R20 2.06623 0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 -0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 -0.00000 0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 -0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 0.00000 -0.00000 2.54164 R30 2.05692 0.00000 -0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 0.00000 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0.00695 D92 -3.12607 -0.00000 -0.00000 0.00000 -0.00000 -3.12607 D93 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D94 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D95 -0.00548 -0.00000 0.00000 -0.00000 0.00000 -0.00548 D96 3.13748 -0.00000 0.00000 -0.00000 0.00000 3.13749 D97 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 0.00000 0.00000 0.00000 0.00000 3.12956 D100 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 -0.00000 0.00000 -0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 0.00000 0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.755677D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618145 5.312582 7.284437 2 9 0 -1.114002 7.942115 3.832637 3 9 0 3.890587 9.618384 3.870323 4 8 0 3.106230 5.627730 4.901541 5 1 0 3.255445 5.388008 3.965262 6 7 0 5.272902 7.439837 0.955616 7 7 0 4.363245 6.039336 2.465094 8 7 0 4.956400 7.080651 3.087584 9 7 0 2.048753 7.544106 8.478211 10 7 0 -0.372947 9.400906 15.457651 11 6 0 4.576199 6.301037 1.187996 12 6 0 5.490151 7.904714 2.173826 13 6 0 4.935430 7.172744 4.539293 14 6 0 3.532502 6.929902 5.061229 15 6 0 2.417084 8.010124 4.922026 16 6 0 1.059373 7.519461 4.584775 17 6 0 0.115829 8.375070 4.148265 18 6 0 0.349396 9.805980 4.257569 19 6 0 1.638399 10.186025 4.202721 20 6 0 2.662341 9.349263 4.360357 21 6 0 3.065473 7.582005 6.293760 22 6 0 2.282576 6.923117 7.359870 23 6 0 0.985130 5.532048 8.862346 24 6 0 1.313426 6.768396 9.347574 25 6 0 0.950697 7.317983 10.667572 26 6 0 0.329337 6.523603 11.640410 27 6 0 -0.014690 7.054620 12.873204 28 6 0 0.265960 8.398121 13.149932 29 6 0 0.891216 9.200905 12.189869 30 6 0 1.229533 8.659357 10.958756 31 6 0 -0.087949 8.953650 14.428290 32 1 0 4.216056 5.648218 0.406192 33 1 0 6.011131 8.812965 2.439971 34 1 0 0.827470 6.468505 4.705288 35 1 0 -0.477394 10.443491 4.565423 36 1 0 3.693271 8.374095 6.689692 37 1 0 0.411253 4.748228 9.334520 38 1 0 0.117318 5.478773 11.441307 39 1 0 -0.494784 6.436575 13.623365 40 1 0 1.106785 10.240135 12.411421 41 1 0 1.713466 9.271400 10.207073 42 1 0 5.320189 8.149268 4.822486 43 1 0 5.578070 6.392570 4.956265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127767 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826996 4.930445 4.195706 0.000000 5 H 3.701805 5.062916 4.278843 0.977932 0.000000 6 N 7.611598 7.022967 3.892605 4.852682 4.163904 7 N 5.593729 5.957430 3.873972 2.772324 1.975336 8 N 5.646555 6.176326 2.861595 2.970614 2.555114 9 N 2.567143 5.634074 5.378439 4.193247 5.145053 10 N 9.353089 11.739599 12.348732 11.737674 12.702110 11 C 6.847898 6.485803 4.320849 4.050255 3.207993 12 C 6.915918 6.809397 2.893678 4.278804 3.812737 13 C 4.690458 6.138968 2.742330 2.421625 2.517369 14 C 3.350095 4.911620 2.962164 1.379442 1.911895 15 C 3.673693 3.695939 2.421526 2.480150 2.914402 16 C 3.531390 2.338355 3.596066 2.805104 3.122438 17 C 4.633720 1.341475 3.983952 4.130109 4.337420 18 C 5.564376 2.407507 3.567238 5.047039 5.296134 19 C 5.766093 3.570407 2.346286 4.839518 5.068747 20 C 5.092679 4.064397 1.349499 3.786783 4.024850 21 C 2.868184 4.863621 3.271192 2.399818 3.204936 22 C 1.743842 5.001647 4.693303 2.898243 3.850506 23 C 1.714255 5.959257 7.075317 4.494017 5.399677 24 C 2.543381 6.138774 6.690626 4.927725 5.886102 25 C 3.989076 7.167207 7.754830 6.383603 7.345586 26 C 4.701287 8.065774 9.090347 7.343437 8.292140 27 C 6.077432 9.150300 10.142778 8.678915 9.634460 28 C 6.764096 9.429964 10.036837 9.153041 10.117113 29 C 6.301647 8.686125 8.853550 8.413893 9.368667 30 C 4.985233 7.535792 7.631961 7.028699 7.982168 31 C 8.197730 10.693168 11.302269 10.584114 11.548465 32 H 7.360166 6.738843 5.279049 4.630367 3.695600 33 H 7.417537 7.312005 2.681663 4.964222 4.653026 34 H 2.934848 2.588892 4.472314 2.436835 2.758654 35 H 6.173375 2.683119 4.499247 6.012229 6.312859 36 H 3.746029 5.608854 3.088046 3.329357 4.065824 37 H 2.444979 6.542020 8.104420 5.261912 6.109638 38 H 4.422632 8.091728 9.417735 7.191962 8.108473 39 H 6.775681 9.925142 11.156936 9.470573 10.413581 40 H 7.129393 9.154689 9.004803 9.037165 9.974843 41 H 4.921700 7.098944 6.709296 6.585195 7.511234 42 H 5.273814 6.513181 2.260239 3.356489 3.552824 43 H 4.718873 6.960421 3.799046 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616554 6.142317 0.000000 10 N 15.685356 14.231592 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191559 14.597072 13 C 3.609427 2.431936 1.454778 4.897539 12.343181 14 C 4.488327 2.867605 2.438336 3.775517 11.377346 15 C 4.920703 3.702440 3.267601 3.605453 10.987172 16 C 5.561560 4.195162 4.197731 4.017253 11.127031 17 C 6.137024 5.131204 5.121688 4.814056 11.366330 18 C 6.382980 5.788917 5.479121 5.081113 11.230659 19 C 5.594180 5.257297 4.679317 5.042612 11.460164 20 C 4.696083 4.176208 3.468322 4.537819 11.505024 21 C 5.778298 4.326976 3.755865 2.409768 9.955302 22 C 7.086854 5.391575 5.042477 1.300380 8.874982 23 C 9.194619 7.252161 7.177536 2.308080 7.765983 24 C 9.303399 7.563165 7.249568 1.377761 6.863454 25 C 10.631011 8.975582 8.576608 2.459708 5.388456 26 C 11.808604 10.034607 9.740166 3.741299 4.831502 27 C 13.043616 11.336926 10.975918 4.879894 3.508956 28 C 13.217001 11.684065 11.179749 5.072738 2.596025 29 C 12.186425 10.799155 10.191800 4.226261 3.509488 30 C 10.858124 9.424806 8.850830 2.840424 4.833000 31 C 14.578864 13.092915 12.552497 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176775 33 H 2.152620 3.226325 2.129031 7.332857 14.510759 34 H 5.896218 4.207655 4.476578 4.108941 11.209518 35 H 7.424186 6.873118 6.558873 5.486143 10.942510 36 H 6.020605 4.873109 4.030343 2.567513 9.719341 37 H 10.054173 8.029583 8.069867 3.351358 7.730143 38 H 11.848018 9.945578 9.786082 4.095849 5.635114 39 H 13.955092 12.176423 11.879938 5.845410 3.488081 40 H 12.507344 11.277441 10.570516 4.860660 3.489044 41 H 10.080360 8.798057 8.124230 2.466764 5.651412 42 H 3.931693 3.305277 2.069824 4.942958 12.127866 43 H 4.146696 2.794012 2.086120 5.117247 12.439606 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639583 4.124009 2.681372 1.558979 0.000000 16 C 5.038921 5.058941 3.891799 2.586688 1.482521 17 C 5.741054 5.744822 4.982675 3.820428 2.455131 18 C 6.290689 5.863801 5.295754 4.364615 2.818144 19 C 5.728209 4.914956 4.479237 3.863548 2.420392 20 C 4.797751 3.855405 3.152172 2.664904 1.472724 21 C 5.476495 4.791352 2.596611 1.470540 1.576499 22 C 6.613601 6.176335 3.880155 2.616507 2.672594 23 C 8.507806 8.406013 6.081574 4.784516 4.870059 24 C 8.800161 8.378479 6.033406 4.829404 4.727095 25 C 10.200040 9.648555 7.311293 6.184449 5.969980 26 C 11.284428 10.870036 8.489013 7.328777 7.190627 27 C 12.577291 12.062447 9.693901 8.580507 8.369454 28 C 12.886576 12.165958 9.871606 8.846078 8.513303 29 C 11.959496 11.097361 8.888218 7.934189 7.521155 30 C 10.593847 9.792719 7.559973 6.563194 6.186590 31 C 14.286218 13.505086 11.233798 10.244270 9.875955 32 H 1.080321 3.136817 4.463654 4.876405 5.404411 33 H 3.152183 1.080358 2.873084 4.069462 4.440982 34 H 5.143185 5.496507 4.171192 2.767089 2.224958 35 H 7.355661 6.912071 6.324329 5.354475 3.798217 36 H 5.945232 4.882841 2.758698 2.182529 2.210378 37 H 9.280293 9.329209 7.024290 5.723889 5.842382 38 H 11.211071 10.983566 8.586125 7.380695 7.361908 39 H 13.430251 13.002570 10.608937 9.474840 9.309583 40 H 12.390262 11.378772 9.275657 8.418259 7.923438 41 H 9.917764 8.981327 6.849025 5.938958 5.478834 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900253 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732627 4.058228 3.631791 2.650238 22 C 3.090793 4.137314 4.655358 4.585752 3.876529 23 C 4.717302 5.573241 6.314636 6.618033 6.136128 24 C 4.828343 5.572114 6.005366 6.185088 5.775187 25 C 6.087104 6.657012 6.902162 7.105836 6.843741 26 C 7.162867 7.720476 8.079650 8.393223 8.150241 27 C 8.370648 8.825259 9.051614 9.365665 9.214144 28 C 8.646587 9.002949 9.003508 9.226742 9.159909 29 C 7.790570 8.120999 7.973774 8.082281 8.028708 30 C 6.477342 6.906805 6.855312 6.938436 6.787325 31 C 10.013393 10.298311 10.215739 10.443241 10.444323 32 H 5.561183 6.184714 6.860842 6.453654 5.634465 33 H 5.549166 6.153422 6.028681 4.910537 3.897422 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375731 3.700083 2.727557 37 H 5.537135 6.335495 7.166597 7.576996 7.139973 38 H 7.215532 7.847102 8.389557 8.767499 8.461541 39 H 9.234943 9.690622 9.989178 10.361341 10.210510 40 H 8.286176 8.528788 8.200454 8.226074 8.248214 41 H 5.925147 6.329693 6.127240 6.074077 5.923724 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283198 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098633 4.722052 3.021735 2.507080 1.401264 27 C 7.283861 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267448 2.792432 29 C 6.489402 5.518432 4.953962 3.764837 2.422049 30 C 5.127724 4.132241 3.772894 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302922 7.329212 9.053117 9.467227 10.897092 33 H 5.004383 6.455931 8.790450 8.600214 9.774272 34 H 2.961719 3.061178 4.264146 4.677276 6.023756 35 H 4.871054 5.274410 6.687660 6.291449 7.003176 36 H 1.085495 2.131791 4.486835 3.912323 4.945768 37 H 4.931673 3.482992 1.080118 2.212502 2.944770 38 H 6.293842 4.840724 2.721576 2.734505 2.162378 39 H 8.228643 6.868903 5.067112 4.654258 3.406319 40 H 6.951827 6.156563 5.897188 4.634958 3.406515 41 H 4.471689 3.734285 4.039990 2.676527 2.147024 42 H 2.751395 4.143531 6.477889 6.199789 7.344966 43 H 3.084930 4.113281 6.090408 6.132865 7.408644 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919754 13.240226 13.622340 12.748772 11.372902 33 H 11.053146 12.175987 12.160689 11.019281 9.770209 34 H 6.953207 8.232110 8.680480 7.968000 6.638325 35 H 8.128455 8.984308 8.856067 7.845336 6.853572 36 H 6.264981 7.329790 7.313122 6.227927 4.937236 37 H 2.911322 4.245369 5.282064 5.311282 4.313311 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604387 9.719735 9.744409 8.660258 7.392392 43 H 8.499657 9.715720 9.968798 9.065229 7.751000 31 32 33 34 35 31 C 0.000000 32 H 15.035611 0.000000 33 H 13.451334 4.168234 0.000000 34 H 10.077237 5.535125 6.123602 0.000000 35 H 9.982357 7.894449 7.019767 4.186019 0.000000 36 H 8.632463 6.869212 4.860577 3.972650 5.117555 37 H 6.624294 9.746874 9.768087 4.956044 7.481310 38 H 4.586826 11.772941 11.264010 6.845279 8.501758 39 H 2.673777 14.053725 13.154561 9.015624 9.904646 40 H 2.673985 13.224175 11.203537 8.584154 8.006913 41 H 4.600515 10.744658 8.888643 6.237856 6.164567 42 H 11.052893 5.194037 2.567932 4.798252 6.240314 43 H 11.330586 4.807526 3.518180 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614241 2.249143 0.000000 39 H 8.328843 4.697405 2.460372 0.000000 40 H 6.550588 6.333414 4.958905 4.301268 0.000000 41 H 4.134823 4.787086 4.295933 4.958190 2.483075 42 H 2.486737 7.484862 8.832338 10.686566 8.928406 43 H 3.237851 6.969144 8.527052 10.583011 9.506603 41 42 43 41 H 0.000000 42 H 6.577340 0.000000 43 H 7.126978 1.780559 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): 0.3272170 0.0637437 0.0618389 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 2865.8975919981 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000007 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2341 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2736 1271. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 2 cycles NFock= 2 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 -0.000000035 -0.000000158 -0.000001042 2 9 -0.000000125 0.000001500 0.000000325 3 9 -0.000000090 0.000001358 0.000000851 4 8 -0.000000155 0.000000886 -0.000000914 5 1 -0.000000196 0.000001352 -0.000001087 6 7 -0.000000316 0.000002690 -0.000000215 7 7 -0.000000240 0.000001971 -0.000000800 8 7 -0.000000210 0.000001690 -0.000000424 9 7 0.000000094 -0.000000710 0.000000038 10 7 0.000000498 -0.000003940 0.000000959 11 6 -0.000000279 0.000002656 -0.000000733 12 6 -0.000000277 0.000002172 -0.000000042 13 6 -0.000000128 0.000001039 -0.000000333 14 6 -0.000000089 0.000000819 -0.000000382 15 6 -0.000000106 0.000000945 0.000000227 16 6 -0.000000135 0.000001083 0.000000025 17 6 -0.000000136 0.000001376 0.000000453 18 6 -0.000000086 0.000001304 0.000001097 19 6 -0.000000149 0.000001180 0.000001261 20 6 -0.000000072 0.000001236 0.000000795 21 6 -0.000000022 0.000000256 -0.000000064 22 6 -0.000000021 -0.000000232 -0.000000337 23 6 0.000000036 -0.000000892 -0.000000865 24 6 0.000000120 -0.000001106 -0.000000375 25 6 0.000000178 -0.000001722 -0.000000061 26 6 0.000000234 -0.000002165 -0.000000418 27 6 0.000000293 -0.000002884 -0.000000173 28 6 0.000000359 -0.000002883 0.000000412 29 6 0.000000353 -0.000002347 0.000000700 30 6 0.000000219 -0.000001872 0.000000516 31 6 0.000000354 -0.000003341 0.000000946 32 1 -0.000000370 0.000002970 -0.000000992 33 1 -0.000000205 0.000001991 0.000000366 34 1 -0.000000139 0.000001042 -0.000000449 35 1 -0.000000049 0.000001133 0.000001447 36 1 0.000000010 0.000000071 0.000000280 37 1 0.000000074 -0.000001083 -0.000001246 38 1 0.000000204 -0.000002048 -0.000000859 39 1 0.000000332 -0.000003067 -0.000000366 40 1 0.000000323 -0.000002508 0.000001298 41 1 0.000000178 -0.000001517 0.000000813 42 1 -0.000000092 0.000000912 0.000000093 43 1 -0.000000136 0.000000844 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003940 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000037 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 136 DE= -5.28D-11 DEPred=-2.76D-12 R= 1.91D+01 Trust test= 1.91D+01 RLast= 1.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.83322439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.45076 0.54924 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 -0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 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0.00000 0.00000 0.01647 D91 0.00695 -0.00000 0.00000 -0.00000 -0.00000 0.00695 D92 -3.12607 0.00000 0.00000 0.00000 0.00000 -3.12607 D93 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 -0.00000 -0.00000 -0.00000 -0.00548 D96 3.13749 0.00000 -0.00000 0.00000 -0.00000 3.13749 D97 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12956 -0.00000 -0.00000 -0.00000 -0.00000 3.12956 D100 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D103 3.13611 -0.00000 -0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.539980D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618148 5.312580 7.284438 2 9 0 -1.114000 7.942118 3.832637 3 9 0 3.890590 9.618383 3.870325 4 8 0 3.106230 5.627729 4.901542 5 1 0 3.255443 5.388008 3.965262 6 7 0 5.272896 7.439839 0.955616 7 7 0 4.363244 6.039335 2.465093 8 7 0 4.956399 7.080650 3.087584 9 7 0 2.048754 7.544106 8.478211 10 7 0 -0.372951 9.400907 15.457650 11 6 0 4.576194 6.301038 1.187995 12 6 0 5.490148 7.904714 2.173825 13 6 0 4.935431 7.172742 4.539293 14 6 0 3.532503 6.929901 5.061229 15 6 0 2.417086 8.010124 4.922027 16 6 0 1.059375 7.519462 4.584776 17 6 0 0.115831 8.375072 4.148265 18 6 0 0.349398 9.805981 4.257570 19 6 0 1.638402 10.186026 4.202724 20 6 0 2.662344 9.349263 4.360359 21 6 0 3.065475 7.582004 6.293760 22 6 0 2.282578 6.923116 7.359870 23 6 0 0.985132 5.532047 8.862346 24 6 0 1.313426 6.768396 9.347574 25 6 0 0.950697 7.317983 10.667572 26 6 0 0.329340 6.523602 11.640411 27 6 0 -0.014688 7.054619 12.873205 28 6 0 0.265958 8.398122 13.149931 29 6 0 0.891210 9.200907 12.189866 30 6 0 1.229528 8.659358 10.958754 31 6 0 -0.087952 8.953651 14.428289 32 1 0 4.216050 5.648220 0.406191 33 1 0 6.011129 8.812964 2.439970 34 1 0 0.827471 6.468506 4.705288 35 1 0 -0.477391 10.443494 4.565424 36 1 0 3.693274 8.374093 6.689693 37 1 0 0.411255 4.748227 9.334520 38 1 0 0.117324 5.478771 11.441309 39 1 0 -0.494779 6.436573 13.623367 40 1 0 1.106776 10.240138 12.411417 41 1 0 1.713459 9.271402 10.207070 42 1 0 5.320191 8.149266 4.822486 43 1 0 5.578071 6.392567 4.956264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127770 0.000000 3 F 5.946436 5.277992 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701804 5.062914 4.278843 0.977932 0.000000 6 N 7.611597 7.022961 3.892603 4.852682 4.163904 7 N 5.593729 5.957428 3.873972 2.772325 1.975337 8 N 5.646554 6.176324 2.861595 2.970614 2.555114 9 N 2.567143 5.634073 5.378439 4.193247 5.145053 10 N 9.353089 11.739597 12.348732 11.737674 12.702109 11 C 6.847897 6.485799 4.320848 4.050256 3.207993 12 C 6.915917 6.809392 2.893676 4.278804 3.812737 13 C 4.690458 6.138967 2.742329 2.421625 2.517370 14 C 3.350095 4.911620 2.962164 1.379442 1.911895 15 C 3.673694 3.695939 2.421526 2.480150 2.914401 16 C 3.531392 2.338355 3.596066 2.805104 3.122437 17 C 4.633723 1.341475 3.983952 4.130109 4.337419 18 C 5.564378 2.407507 3.567238 5.047040 5.296133 19 C 5.766094 3.570406 2.346286 4.839518 5.068746 20 C 5.092680 4.064397 1.349499 3.786784 4.024850 21 C 2.868184 4.863622 3.271192 2.399817 3.204936 22 C 1.743842 5.001648 4.693303 2.898243 3.850505 23 C 1.714255 5.959259 7.075317 4.494017 5.399676 24 C 2.543381 6.138775 6.690625 4.927725 5.886101 25 C 3.989076 7.167207 7.754830 6.383603 7.345585 26 C 4.701287 8.065776 9.090347 7.343437 8.292139 27 C 6.077431 9.150301 10.142778 8.678915 9.634459 28 C 6.764096 9.429963 10.036837 9.153041 10.117112 29 C 6.301647 8.686121 8.853549 8.413892 9.368667 30 C 4.985233 7.535788 7.631960 7.028699 7.982168 31 C 8.197730 10.693166 11.302268 10.584114 11.548465 32 H 7.360165 6.738838 5.279048 4.630367 3.695600 33 H 7.417536 7.312001 2.681660 4.964222 4.653026 34 H 2.934850 2.588891 4.472313 2.436835 2.758653 35 H 6.173377 2.683119 4.499247 6.012229 6.312858 36 H 3.746029 5.608855 3.088046 3.329357 4.065824 37 H 2.444979 6.542022 8.104420 5.261911 6.109637 38 H 4.422632 8.091732 9.417735 7.191961 8.108472 39 H 6.775681 9.925144 11.156936 9.470572 10.413580 40 H 7.129393 9.154682 9.004802 9.037165 9.974842 41 H 4.921700 7.098937 6.709295 6.585195 7.511234 42 H 5.273814 6.513181 2.260238 3.356490 3.552825 43 H 4.718872 6.960420 3.799046 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185072 6.616554 6.142317 0.000000 10 N 15.685355 14.231592 13.667629 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418374 12 C 1.321871 2.198724 1.341240 7.191559 14.597072 13 C 3.609427 2.431936 1.454778 4.897540 12.343183 14 C 4.488326 2.867605 2.438336 3.775517 11.377346 15 C 4.920701 3.702440 3.267601 3.605452 10.987171 16 C 5.561556 4.195161 4.197731 4.017252 11.127029 17 C 6.137018 5.131203 5.121687 4.814055 11.366328 18 C 6.382975 5.788916 5.479120 5.081112 11.230657 19 C 5.594176 5.257296 4.679317 5.042611 11.460162 20 C 4.696080 4.176208 3.468322 4.537818 11.505022 21 C 5.778296 4.326976 3.755865 2.409768 9.955302 22 C 7.086853 5.391575 5.042477 1.300380 8.874982 23 C 9.194617 7.252160 7.177536 2.308080 7.765983 24 C 9.303398 7.563165 7.249568 1.377761 6.863454 25 C 10.631009 8.975582 8.576608 2.459708 5.388456 26 C 11.808602 10.034607 9.740166 3.741299 4.831502 27 C 13.043615 11.336926 10.975918 4.879894 3.508956 28 C 13.217000 11.684066 11.179750 5.072738 2.596025 29 C 12.186424 10.799156 10.191801 4.226261 3.509489 30 C 10.858123 9.424806 8.850831 2.840425 4.833000 31 C 14.578863 13.092915 12.552498 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570243 16.176773 33 H 2.152619 3.226325 2.129031 7.332856 14.510759 34 H 5.896214 4.207654 4.476577 4.108941 11.209516 35 H 7.424181 6.873117 6.558872 5.486142 10.942507 36 H 6.020604 4.873109 4.030343 2.567513 9.719342 37 H 10.054172 8.029583 8.069867 3.351359 7.730143 38 H 11.848016 9.945578 9.786082 4.095849 5.635114 39 H 13.955091 12.176422 11.879938 5.845410 3.488081 40 H 12.507343 11.277441 10.570517 4.860661 3.489045 41 H 10.080359 8.798058 8.124232 2.466765 5.651412 42 H 3.931693 3.305277 2.069824 4.942959 12.127868 43 H 4.146697 2.794013 2.086120 5.117249 12.439609 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639582 4.124007 2.681372 1.558979 0.000000 16 C 5.038918 5.058938 3.891799 2.586688 1.482521 17 C 5.741050 5.744818 4.982674 3.820428 2.455131 18 C 6.290685 5.863797 5.295754 4.364615 2.818145 19 C 5.728206 4.914953 4.479236 3.863548 2.420392 20 C 4.797749 3.855403 3.152172 2.664904 1.472724 21 C 5.476494 4.791351 2.596611 1.470540 1.576498 22 C 6.613600 6.176334 3.880155 2.616507 2.672594 23 C 8.507805 8.406012 6.081574 4.784516 4.870059 24 C 8.800160 8.378478 6.033406 4.829404 4.727094 25 C 10.200039 9.648555 7.311294 6.184449 5.969978 26 C 11.284427 10.870035 8.489013 7.328776 7.190626 27 C 12.577290 12.062446 9.693902 8.580506 8.369453 28 C 12.886575 12.165957 9.871607 8.846078 8.513301 29 C 11.959495 11.097361 8.888220 7.934190 7.521153 30 C 10.593846 9.792719 7.559976 6.563194 6.186588 31 C 14.286217 13.505086 11.233800 10.244270 9.875954 32 H 1.080321 3.136817 4.463654 4.876405 5.404409 33 H 3.152182 1.080358 2.873084 4.069461 4.440980 34 H 5.143182 5.496504 4.171192 2.767089 2.224958 35 H 7.355657 6.912067 6.324329 5.354476 3.798217 36 H 5.945232 4.882840 2.758698 2.182529 2.210378 37 H 9.280292 9.329208 7.024290 5.723889 5.842382 38 H 11.211070 10.983565 8.586124 7.380694 7.361908 39 H 13.430250 13.002569 10.608937 9.474840 9.309583 40 H 12.390261 11.378772 9.275660 8.418259 7.923436 41 H 9.917763 8.981327 6.849028 5.938959 5.478831 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900254 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090794 4.137315 4.655358 4.585751 3.876529 23 C 4.717303 5.573243 6.314637 6.618033 6.136128 24 C 4.828343 5.572114 6.005366 6.185087 5.775186 25 C 6.087103 6.657011 6.902161 7.105834 6.843739 26 C 7.162868 7.720477 8.079651 8.393222 8.150240 27 C 8.370648 8.825260 9.051615 9.365664 9.214143 28 C 8.646586 9.002947 9.003506 9.226740 9.159908 29 C 7.790567 8.120995 7.973770 8.082277 8.028705 30 C 6.477339 6.906801 6.855308 6.938432 6.787322 31 C 10.013391 10.298309 10.215736 10.443239 10.444321 32 H 5.561180 6.184710 6.860838 6.453651 5.634463 33 H 5.549163 6.153419 6.028677 4.910534 3.897419 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700083 2.727557 37 H 5.537136 6.335497 7.166598 7.576997 7.139973 38 H 7.215534 7.847105 8.389560 8.767499 8.461542 39 H 9.234943 9.690623 9.989179 10.361341 10.210510 40 H 8.286172 8.528782 8.200447 8.226069 8.248211 41 H 5.925142 6.329687 6.127233 6.074072 5.923721 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098633 4.722052 3.021735 2.507080 1.401264 27 C 7.283861 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267448 2.792432 29 C 6.489402 5.518432 4.953962 3.764837 2.422049 30 C 5.127725 4.132241 3.772894 2.485695 1.400650 31 C 8.831538 7.726903 6.621072 5.705511 4.230507 32 H 6.302921 7.329211 9.053115 9.467225 10.897091 33 H 5.004382 6.455930 8.790449 8.600213 9.774271 34 H 2.961720 3.061179 4.264147 4.677276 6.023755 35 H 4.871054 5.274411 6.687662 6.291449 7.003175 36 H 1.085495 2.131791 4.486835 3.912324 4.945768 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293841 4.840723 2.721576 2.734505 2.162378 39 H 8.228643 6.868903 5.067112 4.654258 3.406319 40 H 6.951827 6.156563 5.897187 4.634958 3.406515 41 H 4.471689 3.734285 4.039990 2.676527 2.147024 42 H 2.751396 4.143532 6.477889 6.199790 7.344967 43 H 3.084930 4.113281 6.090408 6.132866 7.408646 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919753 13.240225 13.622339 12.748771 11.372900 33 H 11.053145 12.175987 12.160689 11.019281 9.770209 34 H 6.953207 8.232109 8.680479 7.967998 6.638322 35 H 8.128456 8.984308 8.856064 7.845330 6.853567 36 H 6.264981 7.329790 7.313122 6.227929 4.937237 37 H 2.911322 4.245369 5.282064 5.311282 4.313311 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604387 9.719736 9.744411 8.660261 7.392395 43 H 8.499657 9.715721 9.968801 9.065233 7.751004 31 32 33 34 35 31 C 0.000000 32 H 15.035609 0.000000 33 H 13.451333 4.168234 0.000000 34 H 10.077236 5.535122 6.123599 0.000000 35 H 9.982354 7.894445 7.019763 4.186019 0.000000 36 H 8.632464 6.869212 4.860576 3.972650 5.117556 37 H 6.624294 9.746872 9.768086 4.956045 7.481312 38 H 4.586826 11.772939 11.264008 6.845280 8.501762 39 H 2.673777 14.053724 13.154560 9.015625 9.904648 40 H 2.673985 13.224173 11.203538 8.584151 8.006906 41 H 4.600515 10.744656 8.888643 6.237852 6.164559 42 H 11.052896 5.194037 2.567932 4.798252 6.240314 43 H 11.330588 4.807527 3.518181 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614240 2.249144 0.000000 39 H 8.328843 4.697406 2.460372 0.000000 40 H 6.550590 6.333413 4.958905 4.301268 0.000000 41 H 4.134825 4.787085 4.295933 4.958191 2.483075 42 H 2.486738 7.484863 8.832338 10.686567 8.928409 43 H 3.237851 6.969144 8.527051 10.583011 9.506608 41 42 43 41 H 0.000000 42 H 6.577344 0.000000 43 H 7.126983 1.780559 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): 0.3272171 0.0637437 0.0618389 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 2865.8976978799 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2341 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3200 1150. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000052 -0.000000167 -0.000001016 2 9 -0.000000148 0.000001499 0.000000335 3 9 -0.000000112 0.000001391 0.000000864 4 8 -0.000000137 0.000000962 -0.000000983 5 1 -0.000000187 0.000001330 -0.000001082 6 7 -0.000000275 0.000002699 -0.000000222 7 7 -0.000000282 0.000002045 -0.000000870 8 7 -0.000000214 0.000001760 -0.000000339 9 7 0.000000102 -0.000000753 -0.000000056 10 7 0.000000485 -0.000003913 0.000000971 11 6 -0.000000340 0.000002540 -0.000000695 12 6 -0.000000229 0.000002111 -0.000000033 13 6 -0.000000144 0.000001051 -0.000000346 14 6 -0.000000140 0.000000788 -0.000000358 15 6 -0.000000031 0.000000925 0.000000162 16 6 -0.000000144 0.000001117 0.000000027 17 6 -0.000000139 0.000001309 0.000000476 18 6 -0.000000052 0.000001236 0.000001141 19 6 -0.000000085 0.000001329 0.000001207 20 6 -0.000000134 0.000001132 0.000000794 21 6 -0.000000042 0.000000275 -0.000000050 22 6 0.000000023 -0.000000171 -0.000000295 23 6 0.000000064 -0.000000881 -0.000000933 24 6 0.000000100 -0.000001124 -0.000000313 25 6 0.000000189 -0.000001718 -0.000000065 26 6 0.000000215 -0.000002148 -0.000000397 27 6 0.000000305 -0.000002631 -0.000000105 28 6 0.000000335 -0.000002858 0.000000492 29 6 0.000000281 -0.000002466 0.000000876 30 6 0.000000226 -0.000001861 0.000000563 31 6 0.000000428 -0.000003489 0.000000666 32 1 -0.000000365 0.000002978 -0.000001019 33 1 -0.000000206 0.000002006 0.000000378 34 1 -0.000000133 0.000001046 -0.000000451 35 1 -0.000000066 0.000001148 0.000001458 36 1 0.000000003 0.000000067 0.000000294 37 1 0.000000057 -0.000001092 -0.000001219 38 1 0.000000180 -0.000002072 -0.000000880 39 1 0.000000320 -0.000003060 -0.000000414 40 1 0.000000345 -0.000002546 0.000001282 41 1 0.000000215 -0.000001520 0.000000795 42 1 -0.000000095 0.000000899 0.000000104 43 1 -0.000000118 0.000000828 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003913 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000020 Search for a local minimum. Step number 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 137 DE= 5.64D-11 DEPred=-1.54D-12 R=-3.66D+01 Trust test=-3.66D+01 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-7.19834829D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77644 0.22356 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 -0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 -0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 0.00000 0.00000 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0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 0.00000 0.00061 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 0.000009 0.000004 NO Predicted change in Energy=-1.703319D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618134 5.312587 7.284433 2 9 0 -1.114003 7.942113 3.832625 3 9 0 3.890584 9.618386 3.870322 4 8 0 3.106227 5.627732 4.901542 5 1 0 3.255447 5.388008 3.965263 6 7 0 5.272909 7.439833 0.955621 7 7 0 4.363253 6.039332 2.465099 8 7 0 4.956402 7.080651 3.087588 9 7 0 2.048749 7.544108 8.478210 10 7 0 -0.372932 9.400899 15.457660 11 6 0 4.576210 6.301031 1.188001 12 6 0 5.490153 7.904713 2.173830 13 6 0 4.935428 7.172747 4.539297 14 6 0 3.532499 6.929904 5.061229 15 6 0 2.417081 8.010125 4.922023 16 6 0 1.059371 7.519461 4.584769 17 6 0 0.115827 8.375069 4.148255 18 6 0 0.349392 9.805979 4.257558 19 6 0 1.638395 10.186026 4.202714 20 6 0 2.662338 9.349265 4.360353 21 6 0 3.065467 7.582008 6.293758 22 6 0 2.282569 6.923121 7.359868 23 6 0 0.985121 5.532052 8.862343 24 6 0 1.313420 6.768398 9.347573 25 6 0 0.950696 7.317984 10.667573 26 6 0 0.329337 6.523602 11.640411 27 6 0 -0.014686 7.054617 12.873208 28 6 0 0.265968 8.398118 13.149937 29 6 0 0.891221 9.200903 12.189873 30 6 0 1.229534 8.659356 10.958759 31 6 0 -0.087938 8.953645 14.428297 32 1 0 4.216072 5.648208 0.406197 33 1 0 6.011129 8.812967 2.439974 34 1 0 0.827468 6.468505 4.705282 35 1 0 -0.477399 10.443491 4.565409 36 1 0 3.693264 8.374098 6.689691 37 1 0 0.411243 4.748233 9.334516 38 1 0 0.117317 5.478773 11.441307 39 1 0 -0.494778 6.436572 13.623369 40 1 0 1.106792 10.240132 12.411427 41 1 0 1.713466 9.271400 10.207075 42 1 0 5.320185 8.149272 4.822490 43 1 0 5.578068 6.392574 4.956272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127764 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826996 4.930445 4.195706 0.000000 5 H 3.701806 5.062918 4.278844 0.977932 0.000000 6 N 7.611598 7.022968 3.892608 4.852681 4.163903 7 N 5.593730 5.957435 3.873976 2.772324 1.975336 8 N 5.646555 6.176326 2.861596 2.970614 2.555113 9 N 2.567143 5.634081 5.378440 4.193247 5.145054 10 N 9.353089 11.739620 12.348736 11.737673 12.702110 11 C 6.847899 6.485808 4.320853 4.050255 3.207992 12 C 6.915918 6.809396 2.893679 4.278804 3.812735 13 C 4.690459 6.138968 2.742330 2.421625 2.517369 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673692 3.695939 2.421526 2.480150 2.914403 16 C 3.531388 2.338355 3.596066 2.805104 3.122440 17 C 4.633717 1.341475 3.983952 4.130109 4.337422 18 C 5.564373 2.407507 3.567238 5.047039 5.296136 19 C 5.766091 3.570407 2.346286 4.839518 5.068749 20 C 5.092678 4.064396 1.349499 3.786783 4.024851 21 C 2.868184 4.863622 3.271192 2.399818 3.204936 22 C 1.743842 5.001649 4.693303 2.898243 3.850507 23 C 1.714255 5.959260 7.075317 4.494018 5.399678 24 C 2.543381 6.138782 6.690627 4.927725 5.886103 25 C 3.989076 7.167220 7.754832 6.383603 7.345587 26 C 4.701287 8.065787 9.090349 7.343437 8.292140 27 C 6.077432 9.150316 10.142780 8.678915 9.634460 28 C 6.764097 9.429983 10.036840 9.153040 10.117114 29 C 6.301647 8.686143 8.853553 8.413892 9.368668 30 C 4.985233 7.535807 7.631963 7.028699 7.982169 31 C 8.197730 10.693188 11.302272 10.584113 11.548466 32 H 7.360166 6.738850 5.279054 4.630367 3.695600 33 H 7.417537 7.312002 2.681661 4.964221 4.653024 34 H 2.934846 2.588892 4.472313 2.436834 2.758656 35 H 6.173372 2.683119 4.499247 6.012229 6.312861 36 H 3.746029 5.608855 3.088046 3.329357 4.065824 37 H 2.444979 6.542022 8.104420 5.261912 6.109639 38 H 4.422632 8.091739 9.417736 7.191961 8.108473 39 H 6.775681 9.925158 11.156938 9.470572 10.413581 40 H 7.129393 9.154707 9.004807 9.037165 9.974844 41 H 4.921700 7.098958 6.709299 6.585195 7.511236 42 H 5.273815 6.513180 2.260238 3.356490 3.552824 43 H 4.718875 6.960421 3.799046 2.588044 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616554 6.142316 0.000000 10 N 15.685358 14.231592 13.667626 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815399 15.418377 12 C 1.321871 2.198724 1.341240 7.191559 14.597071 13 C 3.609427 2.431936 1.454778 4.897537 12.343176 14 C 4.488327 2.867606 2.438336 3.775516 11.377345 15 C 4.920705 3.702443 3.267602 3.605456 10.987178 16 C 5.561561 4.195166 4.197732 4.017258 11.127042 17 C 6.137025 5.131209 5.121689 4.814062 11.366347 18 C 6.382982 5.788922 5.479122 5.081120 11.230678 19 C 5.594183 5.257302 4.679319 5.042617 11.460178 20 C 4.696086 4.176213 3.468323 4.537822 11.505031 21 C 5.778298 4.326977 3.755865 2.409768 9.955302 22 C 7.086855 5.391576 5.042476 1.300380 8.874982 23 C 9.194619 7.252161 7.177536 2.308080 7.765983 24 C 9.303400 7.563165 7.249567 1.377761 6.863454 25 C 10.631011 8.975583 8.576606 2.459708 5.388456 26 C 11.808604 10.034607 9.740164 3.741299 4.831502 27 C 13.043617 11.336925 10.975916 4.879894 3.508956 28 C 13.217002 11.684066 11.179748 5.072738 2.596025 29 C 12.186427 10.799156 10.191798 4.226261 3.509488 30 C 10.858126 9.424807 8.850829 2.840425 4.833000 31 C 14.578866 13.092915 12.552495 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570247 16.176779 33 H 2.152620 3.226325 2.129031 7.332855 14.510756 34 H 5.896218 4.207658 4.476578 4.108946 11.209528 35 H 7.424189 6.873123 6.558874 5.486151 10.942533 36 H 6.020606 4.873109 4.030343 2.567512 9.719339 37 H 10.054173 8.029584 8.069867 3.351358 7.730144 38 H 11.848017 9.945578 9.786080 4.095849 5.635114 39 H 13.955092 12.176422 11.879935 5.845410 3.488081 40 H 12.507346 11.277442 10.570515 4.860661 3.489044 41 H 10.080362 8.798059 8.124230 2.466764 5.651412 42 H 3.931694 3.305277 2.069824 4.942956 12.127860 43 H 4.146695 2.794011 2.086120 5.117243 12.439597 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060383 3.622118 1.516442 0.000000 15 C 4.639586 4.124009 2.681372 1.558979 0.000000 16 C 5.038925 5.058941 3.891799 2.586688 1.482521 17 C 5.741059 5.744821 4.982675 3.820428 2.455131 18 C 6.290694 5.863800 5.295754 4.364615 2.818144 19 C 5.728214 4.914956 4.479237 3.863549 2.420392 20 C 4.797755 3.855406 3.152172 2.664904 1.472724 21 C 5.476496 4.791352 2.596610 1.470540 1.576499 22 C 6.613602 6.176335 3.880154 2.616507 2.672595 23 C 8.507807 8.406013 6.081573 4.784516 4.870060 24 C 8.800162 8.378479 6.033404 4.829404 4.727098 25 C 10.200041 9.648555 7.311290 6.184449 5.969983 26 C 11.284429 10.870034 8.489009 7.328776 7.190630 27 C 12.577292 12.062446 9.693897 8.580506 8.369458 28 C 12.886578 12.165957 9.871602 8.846077 8.513308 29 C 11.959498 11.097361 8.888214 7.934189 7.521160 30 C 10.593850 9.792719 7.559970 6.563194 6.186595 31 C 14.286220 13.505085 11.233794 10.244269 9.875961 32 H 1.080321 3.136817 4.463654 4.876406 5.404415 33 H 3.152183 1.080358 2.873084 4.069461 4.440980 34 H 5.143188 5.496506 4.171192 2.767089 2.224958 35 H 7.355666 6.912070 6.324329 5.354476 3.798217 36 H 5.945233 4.882841 2.758697 2.182529 2.210378 37 H 9.280293 9.329208 7.024290 5.723889 5.842382 38 H 11.211071 10.983565 8.586122 7.380694 7.361911 39 H 13.430252 13.002568 10.608933 9.474839 9.309587 40 H 12.390265 11.378771 9.275653 8.418258 7.923444 41 H 9.917767 8.981327 6.849022 5.938958 5.478839 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900252 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058228 3.631791 2.650238 22 C 3.090795 4.137316 4.655359 4.585753 3.876530 23 C 4.717303 5.573243 6.314638 6.618035 6.136129 24 C 4.828348 5.572121 6.005373 6.185092 5.775189 25 C 6.087111 6.657022 6.902172 7.105843 6.843745 26 C 7.162874 7.720487 8.079660 8.393230 8.150245 27 C 8.370657 8.825272 9.051628 9.365674 9.214149 28 C 8.646597 9.002964 9.003524 9.226754 9.159916 29 C 7.790580 8.121014 7.973790 8.082293 8.028714 30 C 6.477350 6.906817 6.855325 6.938446 6.787330 31 C 10.013404 10.298327 10.215756 10.443253 10.444330 32 H 5.561188 6.184721 6.860849 6.453661 5.634471 33 H 5.549164 6.153419 6.028678 4.910534 3.897419 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700084 2.727558 37 H 5.537136 6.335497 7.166598 7.576998 7.139973 38 H 7.215538 7.847110 8.389566 8.767505 8.461545 39 H 9.234951 9.690634 9.989191 10.361350 10.210515 40 H 8.286186 8.528803 8.200471 8.226086 8.248221 41 H 5.925155 6.329705 6.127253 6.074087 5.923730 42 H 4.313666 5.252706 5.269972 4.253007 2.952576 43 H 4.671886 5.866792 6.283198 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098633 4.722052 3.021735 2.507080 1.401264 27 C 7.283861 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267448 2.792432 29 C 6.489402 5.518432 4.953962 3.764837 2.422049 30 C 5.127725 4.132241 3.772894 2.485695 1.400650 31 C 8.831538 7.726903 6.621072 5.705511 4.230507 32 H 6.302924 7.329214 9.053118 9.467229 10.897095 33 H 5.004382 6.455930 8.790449 8.600213 9.774270 34 H 2.961720 3.061180 4.264148 4.677281 6.023763 35 H 4.871054 5.274412 6.687663 6.291457 7.003189 36 H 1.085495 2.131791 4.486834 3.912322 4.945767 37 H 4.931673 3.482992 1.080118 2.212501 2.944770 38 H 6.293842 4.840723 2.721576 2.734505 2.162378 39 H 8.228643 6.868903 5.067112 4.654258 3.406319 40 H 6.951827 6.156563 5.897188 4.634958 3.406515 41 H 4.471689 3.734285 4.039990 2.676527 2.147024 42 H 2.751395 4.143530 6.477888 6.199787 7.344963 43 H 3.084929 4.113279 6.090406 6.132862 7.408638 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919756 13.240228 13.622344 12.748776 11.372906 33 H 11.053144 12.175985 12.160687 11.019278 9.770207 34 H 6.953214 8.232118 8.680489 7.968009 6.638333 35 H 8.128468 8.984324 8.856086 7.845355 6.853589 36 H 6.264979 7.329788 7.313120 6.227925 4.937234 37 H 2.911322 4.245369 5.282064 5.311282 4.313311 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604383 9.719731 9.744405 8.660254 7.392389 43 H 8.499650 9.715712 9.968790 9.065221 7.750994 31 32 33 34 35 31 C 0.000000 32 H 15.035614 0.000000 33 H 13.451331 4.168234 0.000000 34 H 10.077247 5.535129 6.123599 0.000000 35 H 9.982379 7.894457 7.019764 4.186019 0.000000 36 H 8.632461 6.869214 4.860576 3.972650 5.117556 37 H 6.624294 9.746875 9.768086 4.956046 7.481312 38 H 4.586826 11.772942 11.264008 6.845284 8.501769 39 H 2.673777 14.053727 13.154558 9.015632 9.904662 40 H 2.673985 13.224180 11.203535 8.584164 8.006935 41 H 4.600515 10.744663 8.888641 6.237864 6.164583 42 H 11.052889 5.194037 2.567932 4.798252 6.240313 43 H 11.330577 4.807525 3.518181 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614239 2.249144 0.000000 39 H 8.328841 4.697405 2.460372 0.000000 40 H 6.550586 6.333414 4.958905 4.301268 0.000000 41 H 4.134821 4.787085 4.295933 4.958191 2.483075 42 H 2.486737 7.484862 8.832335 10.686562 8.928401 43 H 3.237849 6.969143 8.527046 10.583004 9.506595 41 42 43 41 H 0.000000 42 H 6.577337 0.000000 43 H 7.126972 1.780559 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): 0.3272165 0.0637437 0.0618389 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 2865.8972403774 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000009 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1794. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 920 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1777. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1911 11. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 2 cycles NFock= 2 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 0.000000035 -0.000000129 -0.000001040 2 9 -0.000000200 0.000001492 0.000000335 3 9 -0.000000115 0.000001350 0.000000834 4 8 -0.000000148 0.000000830 -0.000000904 5 1 -0.000000234 0.000001373 -0.000001081 6 7 -0.000000375 0.000002706 -0.000000261 7 7 -0.000000270 0.000001988 -0.000000779 8 7 -0.000000168 0.000001605 -0.000000463 9 7 0.000000049 -0.000000658 0.000000019 10 7 0.000000427 -0.000003896 0.000000990 11 6 -0.000000318 0.000002744 -0.000000754 12 6 -0.000000205 0.000002152 -0.000000001 13 6 -0.000000112 0.000001030 -0.000000285 14 6 -0.000000058 0.000000933 -0.000000392 15 6 -0.000000229 0.000000884 0.000000186 16 6 -0.000000049 0.000001070 0.000000014 17 6 -0.000000052 0.000001352 0.000000477 18 6 -0.000000174 0.000001335 0.000001105 19 6 -0.000000077 0.000001194 0.000001284 20 6 -0.000000015 0.000001203 0.000000782 21 6 -0.000000022 0.000000236 -0.000000038 22 6 0.000000009 -0.000000295 -0.000000376 23 6 0.000000045 -0.000000926 -0.000000838 24 6 0.000000117 -0.000001101 -0.000000381 25 6 0.000000195 -0.000001723 -0.000000056 26 6 0.000000214 -0.000002194 -0.000000346 27 6 0.000000301 -0.000002722 -0.000000143 28 6 0.000000310 -0.000002811 0.000000520 29 6 0.000000259 -0.000002435 0.000000843 30 6 0.000000243 -0.000001812 0.000000554 31 6 0.000000487 -0.000003497 0.000000626 32 1 -0.000000404 0.000002988 -0.000000984 33 1 -0.000000183 0.000001966 0.000000360 34 1 -0.000000139 0.000001088 -0.000000455 35 1 -0.000000047 0.000001138 0.000001478 36 1 0.000000008 0.000000068 0.000000262 37 1 0.000000069 -0.000001094 -0.000001243 38 1 0.000000210 -0.000002060 -0.000000873 39 1 0.000000332 -0.000003066 -0.000000404 40 1 0.000000319 -0.000002534 0.000001264 41 1 0.000000195 -0.000001521 0.000000805 42 1 -0.000000092 0.000000901 0.000000081 43 1 -0.000000135 0.000000848 -0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003896 RMS 0.000001147 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 0.000000056 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 138 DE= -1.27D-11 DEPred=-1.70D-12 R= 7.48D+00 Trust test= 7.48D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-8.48858671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.30881 0.69119 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 -0.00000 0.00000 0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 0.00000 2.86566 R19 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 -0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 -0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 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0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 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 0.000013 0.000004 NO Predicted change in Energy=-1.311702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618153 5.312578 7.284439 2 9 0 -1.114001 7.942118 3.832646 3 9 0 3.890589 9.618382 3.870323 4 8 0 3.106231 5.627728 4.901541 5 1 0 3.255441 5.388008 3.965260 6 7 0 5.272896 7.439840 0.955613 7 7 0 4.363238 6.039339 2.465090 8 7 0 4.956398 7.080650 3.087581 9 7 0 2.048756 7.544105 8.478211 10 7 0 -0.372959 9.400911 15.457644 11 6 0 4.576189 6.301042 1.187992 12 6 0 5.490150 7.904713 2.173824 13 6 0 4.935432 7.172742 4.539291 14 6 0 3.532505 6.929900 5.061229 15 6 0 2.417087 8.010123 4.922029 16 6 0 1.059375 7.519461 4.584779 17 6 0 0.115831 8.375071 4.148272 18 6 0 0.349399 9.805981 4.257577 19 6 0 1.638402 10.186025 4.202728 20 6 0 2.662345 9.349262 4.360361 21 6 0 3.065478 7.582002 6.293761 22 6 0 2.282582 6.923115 7.359871 23 6 0 0.985136 5.532045 8.862348 24 6 0 1.313429 6.768394 9.347575 25 6 0 0.950698 7.317983 10.667572 26 6 0 0.329339 6.523602 11.640410 27 6 0 -0.014691 7.054620 12.873203 28 6 0 0.265955 8.398124 13.149929 29 6 0 0.891209 9.200908 12.189864 30 6 0 1.229529 8.659358 10.958753 31 6 0 -0.087958 8.953654 14.428285 32 1 0 4.216042 5.648226 0.406188 33 1 0 6.011136 8.812961 2.439969 34 1 0 0.827471 6.468505 4.705292 35 1 0 -0.477390 10.443493 4.565434 36 1 0 3.693278 8.374091 6.689693 37 1 0 0.411260 4.748225 9.334522 38 1 0 0.117324 5.478771 11.441309 39 1 0 -0.494784 6.436576 13.623365 40 1 0 1.106774 10.240139 12.411414 41 1 0 1.713461 9.271401 10.207069 42 1 0 5.320192 8.149265 4.822484 43 1 0 5.578072 6.392566 4.956260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127770 0.000000 3 F 5.946436 5.277992 0.000000 4 O 2.826995 4.930446 4.195706 0.000000 5 H 3.701804 5.062913 4.278842 0.977932 0.000000 6 N 7.611598 7.022966 3.892603 4.852683 4.163906 7 N 5.593728 5.957426 3.873968 2.772325 1.975337 8 N 5.646554 6.176325 2.861593 2.970615 2.555115 9 N 2.567143 5.634068 5.378439 4.193247 5.145053 10 N 9.353089 11.739583 12.348731 11.737674 12.702109 11 C 6.847898 6.485799 4.320844 4.050256 3.207994 12 C 6.915918 6.809398 2.893678 4.278805 3.812739 13 C 4.690457 6.138968 2.742330 2.421625 2.517370 14 C 3.350095 4.911620 2.962164 1.379442 1.911894 15 C 3.673694 3.695939 2.421526 2.480150 2.914400 16 C 3.531392 2.338355 3.596066 2.805105 3.122435 17 C 4.633723 1.341475 3.983952 4.130109 4.337418 18 C 5.564378 2.407507 3.567238 5.047040 5.296132 19 C 5.766094 3.570406 2.346286 4.839518 5.068745 20 C 5.092680 4.064397 1.349499 3.786784 4.024848 21 C 2.868184 4.863621 3.271193 2.399817 3.204935 22 C 1.743842 5.001645 4.693303 2.898243 3.850505 23 C 1.714255 5.959256 7.075317 4.494017 5.399676 24 C 2.543381 6.138769 6.690625 4.927725 5.886101 25 C 3.989076 7.167198 7.754830 6.383603 7.345585 26 C 4.701287 8.065766 9.090347 7.343437 8.292139 27 C 6.077432 9.150290 10.142777 8.678915 9.634459 28 C 6.764096 9.429951 10.036836 9.153041 10.117112 29 C 6.301647 8.686110 8.853549 8.413893 9.368666 30 C 4.985233 7.535779 7.631960 7.028699 7.982167 31 C 8.197730 10.693153 11.302267 10.584114 11.548464 32 H 7.360165 6.738837 5.279043 4.630368 3.695601 33 H 7.417538 7.312010 2.681666 4.964224 4.653028 34 H 2.934851 2.588892 4.472313 2.436835 2.758651 35 H 6.173377 2.683119 4.499247 6.012229 6.312857 36 H 3.746028 5.608854 3.088047 3.329357 4.065824 37 H 2.444979 6.542019 8.104420 5.261911 6.109636 38 H 4.422632 8.091723 9.417735 7.191962 8.108472 39 H 6.775681 9.925133 11.156935 9.470573 10.413581 40 H 7.129393 9.154671 9.004801 9.037166 9.974842 41 H 4.921700 7.098930 6.709295 6.585195 7.511233 42 H 5.273813 6.513181 2.260239 3.356490 3.552825 43 H 4.718871 6.960421 3.799046 2.588043 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616553 6.142317 0.000000 10 N 15.685356 14.231591 13.667630 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815396 15.418373 12 C 1.321871 2.198724 1.341240 7.191560 14.597074 13 C 3.609427 2.431936 1.454778 4.897541 12.343185 14 C 4.488327 2.867604 2.438336 3.775517 11.377346 15 C 4.920703 3.702436 3.267601 3.605451 10.987168 16 C 5.561560 4.195158 4.197731 4.017250 11.127022 17 C 6.137023 5.131200 5.121687 4.814050 11.366317 18 C 6.382978 5.788912 5.479120 5.081108 11.230646 19 C 5.594179 5.257292 4.679316 5.042608 11.460154 20 C 4.696081 4.176204 3.468321 4.537817 11.505018 21 C 5.778298 4.326974 3.755865 2.409768 9.955302 22 C 7.086854 5.391574 5.042477 1.300380 8.874982 23 C 9.194619 7.252160 7.177536 2.308080 7.765982 24 C 9.303399 7.563164 7.249569 1.377761 6.863454 25 C 10.631010 8.975581 8.576609 2.459708 5.388456 26 C 11.808604 10.034607 9.740167 3.741299 4.831501 27 C 13.043616 11.336925 10.975919 4.879894 3.508956 28 C 13.217000 11.684065 11.179751 5.072738 2.596025 29 C 12.186424 10.799154 10.191801 4.226261 3.509488 30 C 10.858124 9.424805 8.850831 2.840425 4.833000 31 C 14.578864 13.092914 12.552499 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570242 16.176771 33 H 2.152619 3.226325 2.129031 7.332859 14.510762 34 H 5.896218 4.207652 4.476577 4.108938 11.209510 35 H 7.424185 6.873114 6.558873 5.486137 10.942492 36 H 6.020605 4.873108 4.030343 2.567514 9.719343 37 H 10.054173 8.029582 8.069867 3.351359 7.730143 38 H 11.848018 9.945578 9.786083 4.095849 5.635113 39 H 13.955092 12.176422 11.879939 5.845410 3.488080 40 H 12.507343 11.277440 10.570518 4.860661 3.489044 41 H 10.080359 8.798056 8.124232 2.466764 5.651412 42 H 3.931693 3.305276 2.069824 4.942960 12.127870 43 H 4.146696 2.794015 2.086120 5.117250 12.439614 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060382 3.622119 1.516442 0.000000 15 C 4.639580 4.124010 2.681372 1.558979 0.000000 16 C 5.038918 5.058942 3.891799 2.586688 1.482521 17 C 5.741050 5.744823 4.982675 3.820428 2.455131 18 C 6.290684 5.863802 5.295754 4.364615 2.818145 19 C 5.728204 4.914957 4.479236 3.863548 2.420392 20 C 4.797747 3.855406 3.152172 2.664904 1.472724 21 C 5.476493 4.791353 2.596611 1.470540 1.576498 22 C 6.613600 6.176336 3.880155 2.616507 2.672593 23 C 8.507805 8.406014 6.081574 4.784516 4.870058 24 C 8.800160 8.378480 6.033407 4.829404 4.727093 25 C 10.200039 9.648556 7.311295 6.184450 5.969977 26 C 11.284428 10.870037 8.489015 7.328777 7.190625 27 C 12.577290 12.062448 9.693904 8.580507 8.369451 28 C 12.886574 12.165959 9.871609 8.846078 8.513299 29 C 11.959494 11.097363 8.888221 7.934190 7.521151 30 C 10.593845 9.792720 7.559977 6.563194 6.186586 31 C 14.286216 13.505088 11.233802 10.244270 9.875951 32 H 1.080321 3.136817 4.463654 4.876404 5.404407 33 H 3.152182 1.080358 2.873083 4.069463 4.440985 34 H 5.143183 5.496508 4.171192 2.767089 2.224958 35 H 7.355656 6.912072 6.324329 5.354475 3.798217 36 H 5.945231 4.882841 2.758698 2.182529 2.210378 37 H 9.280292 9.329209 7.024290 5.723889 5.842381 38 H 11.211071 10.983567 8.586126 7.380695 7.361907 39 H 13.430251 13.002571 10.608939 9.474840 9.309581 40 H 12.390260 11.378773 9.275661 8.418259 7.923433 41 H 9.917762 8.981328 6.849028 5.938958 5.478829 42 H 4.144755 2.665351 1.087123 2.177080 2.908142 43 H 3.900255 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732626 4.058228 3.631790 2.650238 22 C 3.090792 4.137313 4.655357 4.585750 3.876529 23 C 4.717301 5.573240 6.314634 6.618032 6.136128 24 C 4.828340 5.572110 6.005362 6.185084 5.775185 25 C 6.087098 6.657005 6.902154 7.105829 6.843738 26 C 7.162863 7.720470 8.079643 8.393218 8.150238 27 C 8.370643 8.825251 9.051606 9.365658 9.214141 28 C 8.646580 9.002938 9.003496 9.226733 9.159905 29 C 7.790562 8.120987 7.973761 8.082271 8.028702 30 C 6.477334 6.906794 6.855300 6.938427 6.787320 31 C 10.013385 10.298299 10.215725 10.443231 10.444317 32 H 5.561178 6.184708 6.860835 6.453647 5.634459 33 H 5.549170 6.153427 6.028686 4.910542 3.897425 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375731 3.700083 2.727557 37 H 5.537135 6.335494 7.166596 7.576995 7.139972 38 H 7.215530 7.847098 8.389554 8.767495 8.461540 39 H 9.234938 9.690614 9.989170 10.361335 10.210507 40 H 8.286166 8.528773 8.200438 8.226062 8.248208 41 H 5.925138 6.329681 6.127226 6.074067 5.923719 42 H 4.313666 5.252707 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098633 4.722052 3.021735 2.507080 1.401264 27 C 7.283861 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267448 2.792432 29 C 6.489402 5.518432 4.953962 3.764837 2.422049 30 C 5.127725 4.132241 3.772894 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302920 7.329210 9.053115 9.467225 10.897090 33 H 5.004385 6.455933 8.790451 8.600216 9.774274 34 H 2.961719 3.061177 4.264145 4.677273 6.023751 35 H 4.871053 5.274409 6.687659 6.291443 7.003166 36 H 1.085495 2.131792 4.486835 3.912324 4.945769 37 H 4.931673 3.482992 1.080118 2.212502 2.944770 38 H 6.293842 4.840723 2.721576 2.734505 2.162378 39 H 8.228643 6.868903 5.067112 4.654258 3.406319 40 H 6.951827 6.156563 5.897188 4.634958 3.406515 41 H 4.471689 3.734285 4.039990 2.676527 2.147024 42 H 2.751396 4.143532 6.477889 6.199790 7.344969 43 H 3.084930 4.113281 6.090409 6.132868 7.408648 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919752 13.240224 13.622337 12.748769 11.372898 33 H 11.053148 12.175990 12.160692 11.019284 9.770212 34 H 6.953203 8.232104 8.680473 7.967993 6.638318 35 H 8.128446 8.984296 8.856052 7.845318 6.853557 36 H 6.264982 7.329791 7.313123 6.227930 4.937238 37 H 2.911322 4.245369 5.282064 5.311282 4.313311 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604389 9.719738 9.744413 8.660262 7.392396 43 H 8.499660 9.715725 9.968804 9.065236 7.751006 31 32 33 34 35 31 C 0.000000 32 H 15.035607 0.000000 33 H 13.451336 4.168234 0.000000 34 H 10.077230 5.535121 6.123605 0.000000 35 H 9.982340 7.894442 7.019772 4.186019 0.000000 36 H 8.632465 6.869211 4.860578 3.972650 5.117555 37 H 6.624294 9.746872 9.768088 4.956043 7.481309 38 H 4.586826 11.772940 11.264011 6.845276 8.501753 39 H 2.673777 14.053724 13.154563 9.015620 9.904636 40 H 2.673985 13.224171 11.203541 8.584146 8.006893 41 H 4.600514 10.744654 8.888646 6.237849 6.164550 42 H 11.052898 5.194036 2.567932 4.798252 6.240314 43 H 11.330592 4.807528 3.518178 4.757831 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614241 2.249144 0.000000 39 H 8.328844 4.697405 2.460372 0.000000 40 H 6.550591 6.333414 4.958905 4.301268 0.000000 41 H 4.134825 4.787086 4.295933 4.958191 2.483075 42 H 2.486738 7.484863 8.832339 10.686569 8.928411 43 H 3.237851 6.969145 8.527054 10.583016 9.506611 41 42 43 41 H 0.000000 42 H 6.577345 0.000000 43 H 7.126985 1.780559 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): 0.3272173 0.0637437 0.0618389 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 2865.8978630850 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000016 -0.000008 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3182. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3265 1794. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3182. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2105 367. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000066 -0.000000181 -0.000001021 2 9 -0.000000121 0.000001509 0.000000324 3 9 -0.000000162 0.000001388 0.000000884 4 8 -0.000000143 0.000000934 -0.000001003 5 1 -0.000000181 0.000001333 -0.000001062 6 7 -0.000000296 0.000002697 -0.000000203 7 7 -0.000000223 0.000002015 -0.000000828 8 7 -0.000000220 0.000001798 -0.000000309 9 7 0.000000112 -0.000000763 -0.000000058 10 7 0.000000513 -0.000003936 0.000000951 11 6 -0.000000305 0.000002563 -0.000000753 12 6 -0.000000280 0.000002097 -0.000000048 13 6 -0.000000124 0.000001047 -0.000000385 14 6 -0.000000130 0.000000778 -0.000000368 15 6 -0.000000065 0.000000948 0.000000174 16 6 -0.000000144 0.000001128 0.000000036 17 6 -0.000000157 0.000001297 0.000000472 18 6 -0.000000127 0.000001205 0.000001126 19 6 -0.000000065 0.000001393 0.000001199 20 6 -0.000000023 0.000001090 0.000000804 21 6 -0.000000032 0.000000285 -0.000000044 22 6 0.000000003 -0.000000150 -0.000000259 23 6 0.000000045 -0.000000879 -0.000000926 24 6 0.000000119 -0.000001114 -0.000000339 25 6 0.000000174 -0.000001723 -0.000000053 26 6 0.000000215 -0.000002156 -0.000000425 27 6 0.000000287 -0.000002803 -0.000000159 28 6 0.000000361 -0.000002887 0.000000424 29 6 0.000000356 -0.000002386 0.000000734 30 6 0.000000232 -0.000001863 0.000000534 31 6 0.000000344 -0.000003369 0.000000926 32 1 -0.000000361 0.000002966 -0.000001012 33 1 -0.000000222 0.000002008 0.000000378 34 1 -0.000000136 0.000001051 -0.000000453 35 1 -0.000000059 0.000001147 0.000001444 36 1 -0.000000006 0.000000067 0.000000294 37 1 0.000000068 -0.000001083 -0.000001222 38 1 0.000000186 -0.000002053 -0.000000874 39 1 0.000000318 -0.000003062 -0.000000381 40 1 0.000000344 -0.000002525 0.000001302 41 1 0.000000201 -0.000001529 0.000000804 42 1 -0.000000104 0.000000894 0.000000107 43 1 -0.000000123 0.000000825 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003936 RMS 0.000001146 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 0.000000037 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 139 DE= -2.86D-11 DEPred=-1.31D-11 R= 2.18D+00 Trust test= 2.18D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.09686676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88926 0.11074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 0.00000 -0.00000 0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 -0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.946483D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618122 5.312592 7.284429 2 9 0 -1.114001 7.942114 3.832609 3 9 0 3.890587 9.618387 3.870327 4 8 0 3.106224 5.627733 4.901542 5 1 0 3.255448 5.388008 3.965265 6 7 0 5.272911 7.439831 0.955625 7 7 0 4.363260 6.039328 2.465103 8 7 0 4.956403 7.080650 3.087593 9 7 0 2.048745 7.544110 8.478210 10 7 0 -0.372918 9.400893 15.457668 11 6 0 4.576217 6.301026 1.188005 12 6 0 5.490151 7.904714 2.173833 13 6 0 4.935427 7.172747 4.539301 14 6 0 3.532496 6.929905 5.061230 15 6 0 2.417078 8.010127 4.922020 16 6 0 1.059369 7.519463 4.584762 17 6 0 0.115828 8.375070 4.148244 18 6 0 0.349393 9.805980 4.257546 19 6 0 1.638396 10.186028 4.202707 20 6 0 2.662338 9.349266 4.360352 21 6 0 3.065461 7.582010 6.293758 22 6 0 2.282562 6.923123 7.359866 23 6 0 0.985111 5.532056 8.862340 24 6 0 1.313415 6.768400 9.347573 25 6 0 0.950695 7.317984 10.667574 26 6 0 0.329343 6.523600 11.640415 27 6 0 -0.014676 7.054613 12.873213 28 6 0 0.265974 8.398115 13.149942 29 6 0 0.891220 9.200903 12.189875 30 6 0 1.229529 8.659358 10.958759 31 6 0 -0.087927 8.953640 14.428304 32 1 0 4.216083 5.648201 0.406201 33 1 0 6.011122 8.812971 2.439977 34 1 0 0.827466 6.468507 4.705276 35 1 0 -0.477400 10.443492 4.565391 36 1 0 3.693258 8.374100 6.689691 37 1 0 0.411231 4.748238 9.334513 38 1 0 0.117327 5.478770 11.441312 39 1 0 -0.494762 6.436566 13.623377 40 1 0 1.106788 10.240133 12.411428 41 1 0 1.713455 9.271403 10.207073 42 1 0 5.320184 8.149271 4.822494 43 1 0 5.578065 6.392573 4.956277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127762 0.000000 3 F 5.946433 5.277993 0.000000 4 O 2.826997 4.930444 4.195706 0.000000 5 H 3.701807 5.062918 4.278846 0.977932 0.000000 6 N 7.611596 7.022960 3.892610 4.852679 4.163901 7 N 5.593732 5.957437 3.873982 2.772325 1.975336 8 N 5.646556 6.176323 2.861599 2.970613 2.555112 9 N 2.567143 5.634091 5.378438 4.193247 5.145054 10 N 9.353090 11.739644 12.348734 11.737673 12.702111 11 C 6.847899 6.485806 4.320859 4.050254 3.207991 12 C 6.915916 6.809387 2.893678 4.278802 3.812733 13 C 4.690460 6.138966 2.742330 2.421625 2.517368 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673691 3.695938 2.421526 2.480150 2.914405 16 C 3.531386 2.338355 3.596066 2.805104 3.122442 17 C 4.633716 1.341475 3.983953 4.130108 4.337423 18 C 5.564372 2.407506 3.567238 5.047039 5.296137 19 C 5.766091 3.570407 2.346286 4.839519 5.068751 20 C 5.092676 4.064396 1.349499 3.786783 4.024853 21 C 2.868184 4.863623 3.271189 2.399817 3.204937 22 C 1.743842 5.001652 4.693301 2.898243 3.850508 23 C 1.714255 5.959266 7.075315 4.494018 5.399679 24 C 2.543381 6.138793 6.690625 4.927725 5.886103 25 C 3.989076 7.167235 7.754830 6.383603 7.345587 26 C 4.701287 8.065808 9.090348 7.343436 8.292140 27 C 6.077432 9.150338 10.142779 8.678914 9.634460 28 C 6.764096 9.430003 10.036839 9.153040 10.117114 29 C 6.301647 8.686159 8.853551 8.413892 9.368669 30 C 4.985233 7.535820 7.631961 7.028699 7.982170 31 C 8.197730 10.693211 11.302271 10.584113 11.548467 32 H 7.360167 6.738850 5.279062 4.630366 3.695599 33 H 7.417535 7.311989 2.681653 4.964219 4.653022 34 H 2.934844 2.588892 4.472314 2.436834 2.758658 35 H 6.173372 2.683118 4.499247 6.012229 6.312862 36 H 3.746030 5.608856 3.088042 3.329357 4.065824 37 H 2.444979 6.542027 8.104418 5.261913 6.109640 38 H 4.422632 8.091761 9.417735 7.191960 8.108472 39 H 6.775681 9.925183 11.156937 9.470571 10.413581 40 H 7.129393 9.154721 9.004805 9.037166 9.974845 41 H 4.921700 7.098965 6.709296 6.585196 7.511237 42 H 5.273816 6.513180 2.260237 3.356489 3.552823 43 H 4.718877 6.960420 3.799045 2.588044 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616556 6.142315 0.000000 10 N 15.685356 14.231593 13.667624 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815399 15.418378 12 C 1.321871 2.198724 1.341240 7.191556 14.597068 13 C 3.609427 2.431935 1.454778 4.897535 12.343172 14 C 4.488325 2.867607 2.438336 3.775516 11.377344 15 C 4.920702 3.702447 3.267602 3.605458 10.987183 16 C 5.561557 4.195170 4.197731 4.017264 11.127053 17 C 6.137018 5.131212 5.121687 4.814070 11.366365 18 C 6.382975 5.788925 5.479120 5.081128 11.230698 19 C 5.594179 5.257307 4.679318 5.042623 11.460191 20 C 4.696083 4.176218 3.468324 4.537824 11.505037 21 C 5.778297 4.326979 3.755864 2.409768 9.955302 22 C 7.086853 5.391577 5.042476 1.300380 8.874982 23 C 9.194617 7.252163 7.177536 2.308080 7.765983 24 C 9.303398 7.563167 7.249566 1.377761 6.863454 25 C 10.631010 8.975584 8.576605 2.459708 5.388456 26 C 11.808602 10.034607 9.740162 3.741299 4.831502 27 C 13.043615 11.336926 10.975913 4.879894 3.508956 28 C 13.217000 11.684067 11.179746 5.072738 2.596025 29 C 12.186426 10.799158 10.191797 4.226261 3.509489 30 C 10.858125 9.424809 8.850829 2.840425 4.833001 31 C 14.578864 13.092916 12.552493 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570248 16.176782 33 H 2.152620 3.226325 2.129031 7.332851 14.510751 34 H 5.896214 4.207661 4.476577 4.108951 11.209538 35 H 7.424181 6.873126 6.558873 5.486162 10.942560 36 H 6.020605 4.873111 4.030343 2.567510 9.719337 37 H 10.054172 8.029585 8.069867 3.351358 7.730143 38 H 11.848014 9.945577 9.786077 4.095848 5.635114 39 H 13.955090 12.176422 11.879932 5.845410 3.488081 40 H 12.507346 11.277444 10.570514 4.860661 3.489044 41 H 10.080361 8.798061 8.124230 2.466765 5.651412 42 H 3.931694 3.305277 2.069824 4.942954 12.127856 43 H 4.146696 2.794008 2.086120 5.117240 12.439590 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060383 3.622116 1.516442 0.000000 15 C 4.639588 4.124005 2.681372 1.558979 0.000000 16 C 5.038925 5.058935 3.891799 2.586688 1.482521 17 C 5.741058 5.744813 4.982674 3.820428 2.455131 18 C 6.290693 5.863792 5.295754 4.364615 2.818144 19 C 5.728216 4.914950 4.479237 3.863549 2.420393 20 C 4.797758 3.855401 3.152172 2.664904 1.472724 21 C 5.476496 4.791350 2.596610 1.470540 1.576499 22 C 6.613602 6.176333 3.880154 2.616507 2.672595 23 C 8.507807 8.406011 6.081573 4.784516 4.870060 24 C 8.800162 8.378476 6.033402 4.829403 4.727100 25 C 10.200042 9.648552 7.311287 6.184448 5.969986 26 C 11.284429 10.870031 8.489005 7.328775 7.190634 27 C 12.577292 12.062442 9.693893 8.580505 8.369463 28 C 12.886579 12.165954 9.871599 8.846077 8.513312 29 C 11.959500 11.097358 8.888212 7.934189 7.521164 30 C 10.593851 9.792717 7.559969 6.563194 6.186597 31 C 14.286221 13.505082 11.233790 10.244269 9.875966 32 H 1.080321 3.136817 4.463654 4.876407 5.404418 33 H 3.152183 1.080358 2.873084 4.069458 4.440974 34 H 5.143187 5.496501 4.171192 2.767088 2.224958 35 H 7.355665 6.912062 6.324330 5.354476 3.798217 36 H 5.945234 4.882839 2.758697 2.182529 2.210378 37 H 9.280294 9.329207 7.024290 5.723890 5.842383 38 H 11.211071 10.983560 8.586117 7.380692 7.361915 39 H 13.430252 13.002564 10.608928 9.474837 9.309592 40 H 12.390267 11.378769 9.275652 8.418259 7.923447 41 H 9.917769 8.981326 6.849022 5.938959 5.478840 42 H 4.144757 2.665352 1.087123 2.177080 2.908141 43 H 3.900251 3.168011 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366590 1.344980 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631793 2.650238 22 C 3.090797 4.137319 4.655363 4.585755 3.876530 23 C 4.717306 5.573248 6.314642 6.618038 6.136129 24 C 4.828353 5.572129 6.005381 6.185098 5.775191 25 C 6.087118 6.657034 6.902185 7.105851 6.843748 26 C 7.162884 7.720502 8.079677 8.393241 8.150249 27 C 8.370668 8.825289 9.051646 9.365687 9.214154 28 C 8.646607 9.002980 9.003541 9.226765 9.159920 29 C 7.790588 8.121026 7.973804 8.082302 8.028717 30 C 6.477356 6.906828 6.855337 6.938453 6.787333 31 C 10.013414 10.298344 10.215775 10.443266 10.444335 32 H 5.561190 6.184722 6.860851 6.453665 5.634475 33 H 5.549155 6.153408 6.028665 4.910523 3.897411 34 H 1.082964 2.109905 3.401139 3.837987 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375734 3.700085 2.727557 37 H 5.537138 6.335500 7.166601 7.577000 7.139973 38 H 7.215549 7.847127 8.389583 8.767516 8.461549 39 H 9.234963 9.690653 9.989211 10.361363 10.210520 40 H 8.286193 8.528814 8.200484 8.226095 8.248224 41 H 5.925159 6.329711 6.127260 6.074092 5.923731 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283198 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098632 4.722052 3.021736 2.507080 1.401264 27 C 7.283861 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267448 2.792432 29 C 6.489402 5.518432 4.953962 3.764837 2.422049 30 C 5.127725 4.132241 3.772894 2.485695 1.400650 31 C 8.831538 7.726903 6.621072 5.705512 4.230507 32 H 6.302925 7.329215 9.053119 9.467230 10.897097 33 H 5.004379 6.455927 8.790446 8.600209 9.774266 34 H 2.961720 3.061181 4.264150 4.677286 6.023769 35 H 4.871057 5.274417 6.687669 6.291469 7.003206 36 H 1.085495 2.131791 4.486834 3.912321 4.945765 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293840 4.840723 2.721577 2.734505 2.162378 39 H 8.228642 6.868903 5.067112 4.654258 3.406319 40 H 6.951828 6.156563 5.897187 4.634958 3.406515 41 H 4.471690 3.734286 4.039989 2.676527 2.147024 42 H 2.751395 4.143530 6.477888 6.199785 7.344960 43 H 3.084930 4.113279 6.090406 6.132859 7.408634 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455694 3.722907 32 H 11.919757 13.240230 13.622346 12.748779 11.372908 33 H 11.053139 12.175979 12.160682 11.019274 9.770203 34 H 6.953223 8.232127 8.680498 7.968016 6.638338 35 H 8.128489 8.984348 8.856110 7.845374 6.853604 36 H 6.264977 7.329786 7.313118 6.227924 4.937233 37 H 2.911322 4.245370 5.282064 5.311281 4.313310 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604379 9.719726 9.744401 8.660251 7.392387 43 H 8.499643 9.715705 9.968784 9.065218 7.750991 31 32 33 34 35 31 C 0.000000 32 H 15.035617 0.000000 33 H 13.451326 4.168234 0.000000 34 H 10.077257 5.535131 6.123592 0.000000 35 H 9.982404 7.894458 7.019751 4.186018 0.000000 36 H 8.632459 6.869215 4.860573 3.972651 5.117560 37 H 6.624294 9.746876 9.768084 4.956048 7.481317 38 H 4.586826 11.772942 11.264002 6.845294 8.501791 39 H 2.673777 14.053729 13.154552 9.015643 9.904689 40 H 2.673985 13.224183 11.203531 8.584169 8.006953 41 H 4.600515 10.744665 8.888638 6.237867 6.164593 42 H 11.052884 5.194038 2.567933 4.798252 6.240314 43 H 11.330570 4.807522 3.518185 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560005 0.000000 38 H 6.614236 2.249146 0.000000 39 H 8.328838 4.697406 2.460372 0.000000 40 H 6.550586 6.333413 4.958905 4.301268 0.000000 41 H 4.134822 4.787084 4.295933 4.958191 2.483075 42 H 2.486737 7.484862 8.832329 10.686556 8.928400 43 H 3.237850 6.969144 8.527038 10.582995 9.506593 41 42 43 41 H 0.000000 42 H 6.577337 0.000000 43 H 7.126972 1.780559 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): 0.3272162 0.0637436 0.0618389 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 2865.8969859518 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000029 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2077 302. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3171 1114. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000025 -0.000000106 -0.000001068 2 9 -0.000000214 0.000001460 0.000000329 3 9 -0.000000127 0.000001319 0.000000858 4 8 -0.000000157 0.000000820 -0.000000851 5 1 -0.000000224 0.000001380 -0.000001094 6 7 -0.000000321 0.000002657 -0.000000272 7 7 -0.000000294 0.000002003 -0.000000766 8 7 -0.000000221 0.000001567 -0.000000573 9 7 0.000000064 -0.000000656 0.000000077 10 7 0.000000449 -0.000003904 0.000001011 11 6 -0.000000259 0.000002752 -0.000000723 12 6 -0.000000237 0.000002207 0.000000038 13 6 -0.000000129 0.000001034 -0.000000276 14 6 -0.000000063 0.000000918 -0.000000365 15 6 -0.000000198 0.000000941 0.000000246 16 6 -0.000000072 0.000001033 0.000000005 17 6 -0.000000041 0.000001432 0.000000460 18 6 -0.000000081 0.000001391 0.000001090 19 6 -0.000000136 0.000001003 0.000001310 20 6 -0.000000035 0.000001344 0.000000721 21 6 -0.000000038 0.000000230 -0.000000052 22 6 0.000000006 -0.000000319 -0.000000428 23 6 0.000000046 -0.000000906 -0.000000805 24 6 0.000000103 -0.000001127 -0.000000390 25 6 0.000000193 -0.000001707 -0.000000071 26 6 0.000000199 -0.000002188 -0.000000329 27 6 0.000000299 -0.000002680 -0.000000131 28 6 0.000000321 -0.000002825 0.000000525 29 6 0.000000265 -0.000002462 0.000000894 30 6 0.000000237 -0.000001816 0.000000558 31 6 0.000000491 -0.000003511 0.000000538 32 1 -0.000000385 0.000002980 -0.000000978 33 1 -0.000000182 0.000001967 0.000000349 34 1 -0.000000142 0.000001047 -0.000000447 35 1 -0.000000050 0.000001140 0.000001479 36 1 0.000000017 0.000000063 0.000000251 37 1 0.000000063 -0.000001092 -0.000001256 38 1 0.000000189 -0.000002060 -0.000000882 39 1 0.000000326 -0.000003060 -0.000000418 40 1 0.000000336 -0.000002538 0.000001267 41 1 0.000000202 -0.000001517 0.000000814 42 1 -0.000000083 0.000000924 0.000000079 43 1 -0.000000144 0.000000865 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003904 RMS 0.000001147 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 0.000000037 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 140 DE= 1.36D-11 DEPred=-8.95D-12 R=-1.52D+00 Trust test=-1.52D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.97136568D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.26676815D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 -0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 0.00000 -0.00000 -0.00000 2.51659 R32 2.79248 -0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 0.00000 0.00000 0.00000 0.00000 2.78759 R37 2.64801 0.00000 0.00000 0.00000 0.00000 2.64801 R38 2.64685 0.00000 0.00000 0.00000 0.00000 2.64685 R39 2.61856 -0.00000 0.00000 -0.00000 -0.00000 2.61856 R40 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 -0.00000 0.00000 0.00000 0.00000 2.64585 R42 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 -0.00000 0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 -0.00000 0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 0.00000 0.00000 0.00000 0.00000 1.55344 A2 1.87034 -0.00000 0.00000 -0.00000 -0.00000 1.87034 A3 1.79467 -0.00000 0.00000 -0.00000 -0.00000 1.79467 A4 1.79475 -0.00000 0.00000 -0.00000 -0.00000 1.79475 A5 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A6 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A7 2.27403 -0.00000 0.00000 -0.00000 -0.00000 2.27402 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99894 0.00000 0.00000 0.00000 0.00000 1.99894 A10 2.15931 -0.00000 0.00000 0.00000 0.00000 2.15931 A11 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21673 -0.00000 0.00000 -0.00000 -0.00000 2.21673 A14 2.14194 0.00000 0.00000 0.00000 0.00000 2.14194 A15 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A16 1.88779 -0.00000 0.00000 -0.00000 -0.00000 1.88779 A17 1.90383 0.00000 0.00000 0.00000 0.00000 1.90383 A18 1.96234 0.00000 0.00000 0.00000 0.00000 1.96234 A19 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A20 1.91090 0.00000 0.00000 -0.00000 -0.00000 1.91090 A21 1.97927 0.00000 0.00000 -0.00000 -0.00000 1.97927 A22 2.00717 -0.00000 0.00000 0.00000 0.00000 2.00717 A23 2.00148 -0.00000 0.00000 -0.00000 -0.00000 2.00148 A24 2.11791 0.00000 0.00000 0.00000 0.00000 2.11791 A25 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A26 2.03335 0.00000 0.00000 0.00000 0.00000 2.03335 A27 2.14713 -0.00000 0.00000 -0.00000 -0.00000 2.14713 A28 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94625 A29 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A30 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A31 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A32 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A33 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A34 2.11021 -0.00000 0.00000 -0.00000 -0.00000 2.11021 A35 2.07440 0.00000 0.00000 0.00000 0.00000 2.07440 A36 2.08110 0.00000 0.00000 0.00000 0.00000 2.08110 A37 2.01416 -0.00000 0.00000 -0.00000 -0.00000 2.01415 A38 2.06650 0.00000 0.00000 0.00000 0.00000 2.06650 A39 2.18219 0.00000 0.00000 0.00000 0.00000 2.18219 A40 2.15857 0.00000 0.00000 0.00000 0.00000 2.15858 A41 2.06166 -0.00000 0.00000 0.00000 0.00000 2.06167 A42 2.13118 0.00000 0.00000 0.00000 0.00000 2.13119 A43 2.08110 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A44 2.18367 -0.00000 0.00000 -0.00000 -0.00000 2.18367 A45 2.03266 -0.00000 0.00000 -0.00000 -0.00000 2.03266 A46 2.13050 -0.00000 0.00000 -0.00000 -0.00000 2.13050 A47 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93593 A48 1.94832 0.00000 0.00000 0.00000 0.00000 1.94832 A49 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A50 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A51 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A52 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A54 2.25007 0.00000 0.00000 0.00000 0.00000 2.25007 A55 1.99662 0.00000 0.00000 0.00000 0.00000 1.99662 A56 2.07843 0.00000 0.00000 -0.00000 -0.00000 2.07843 A57 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20811 A58 2.11656 -0.00000 0.00000 -0.00000 -0.00000 2.11656 A59 2.08734 0.00000 0.00000 0.00000 0.00000 2.08734 A60 2.07928 -0.00000 0.00000 0.00000 0.00000 2.07928 A61 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A62 2.10061 0.00000 0.00000 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3.12743 -0.00000 0.00000 -0.00000 -0.00000 3.12742 D5 -0.89478 -0.00000 0.00000 -0.00001 -0.00001 -0.89479 D6 1.65036 -0.00000 0.00000 -0.00001 -0.00001 1.65035 D7 2.87010 -0.00000 0.00000 -0.00001 -0.00001 2.87009 D8 -0.00694 -0.00000 0.00000 -0.00000 -0.00000 -0.00694 D9 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D10 0.00581 0.00000 0.00000 0.00000 0.00000 0.00581 D11 -3.13010 -0.00000 0.00000 -0.00000 -0.00000 -3.13010 D12 -0.00114 -0.00000 0.00000 0.00000 0.00000 -0.00114 D13 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D14 0.00510 0.00000 0.00000 -0.00000 -0.00000 0.00510 D15 -3.13624 0.00000 0.00000 -0.00000 -0.00000 -3.13624 D16 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D17 3.13306 0.00000 0.00000 0.00000 0.00000 3.13306 D18 -3.13736 0.00000 0.00000 0.00000 0.00000 -3.13736 D19 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D20 -0.83326 0.00000 0.00000 0.00001 0.00001 -0.83325 D21 -2.98572 0.00000 0.00000 0.00001 0.00001 -2.98571 D22 1.22035 0.00000 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0.00001 0.00001 1.19504 D78 -1.95967 0.00000 0.00000 0.00001 0.00001 -1.95966 D79 -2.73951 0.00000 0.00000 0.00001 0.00001 -2.73950 D80 0.38898 0.00000 0.00000 0.00001 0.00001 0.38899 D81 0.00978 -0.00000 0.00000 -0.00000 -0.00000 0.00978 D82 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D83 -3.12743 0.00000 0.00000 0.00000 0.00000 -3.12742 D84 0.00656 -0.00000 0.00000 0.00000 0.00000 0.00657 D85 -3.02174 -0.00000 0.00000 0.00001 0.00001 -3.02173 D86 0.12080 0.00000 0.00000 0.00001 0.00001 0.12081 D87 0.12777 0.00000 0.00000 0.00002 0.00002 0.12778 D88 -3.01287 0.00000 0.00000 0.00002 0.00002 -3.01286 D89 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D90 0.01647 0.00000 0.00000 0.00000 0.00000 0.01647 D91 0.00695 0.00000 0.00000 0.00000 0.00000 0.00695 D92 -3.12607 -0.00000 0.00000 0.00000 0.00000 -3.12607 D93 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D94 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D95 -0.00548 -0.00000 0.00000 -0.00000 -0.00000 -0.00548 D96 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12956 0.00000 0.00000 -0.00000 -0.00000 3.12956 D100 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.227929D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618139 5.312584 7.284434 2 9 0 -1.113999 7.942128 3.832633 3 9 0 3.890594 9.618380 3.870323 4 8 0 3.106225 5.627729 4.901542 5 1 0 3.255436 5.388008 3.965262 6 7 0 5.272902 7.439834 0.955618 7 7 0 4.363241 6.039334 2.465093 8 7 0 4.956400 7.080645 3.087585 9 7 0 2.048752 7.544106 8.478211 10 7 0 -0.372947 9.400902 15.457652 11 6 0 4.576195 6.301037 1.187996 12 6 0 5.490154 7.904708 2.173828 13 6 0 4.935430 7.172739 4.539294 14 6 0 3.532501 6.929900 5.061229 15 6 0 2.417086 8.010125 4.922027 16 6 0 1.059374 7.519467 4.584773 17 6 0 0.115833 8.375079 4.148263 18 6 0 0.349403 9.805988 4.257569 19 6 0 1.638408 10.186028 4.202723 20 6 0 2.662348 9.349264 4.360358 21 6 0 3.065473 7.582004 6.293760 22 6 0 2.282574 6.923118 7.359869 23 6 0 0.985124 5.532050 8.862344 24 6 0 1.313423 6.768397 9.347573 25 6 0 0.950695 7.317983 10.667572 26 6 0 0.329359 6.523595 11.640419 27 6 0 -0.014667 7.054611 12.873214 28 6 0 0.265959 8.398120 13.149933 29 6 0 0.891191 9.200911 12.189860 30 6 0 1.229508 8.659364 10.958747 31 6 0 -0.087950 8.953647 14.428291 32 1 0 4.216049 5.648220 0.406191 33 1 0 6.011139 8.812956 2.439974 34 1 0 0.827468 6.468511 4.705285 35 1 0 -0.477384 10.443502 4.565424 36 1 0 3.693274 8.374091 6.689693 37 1 0 0.411243 4.748232 9.334516 38 1 0 0.117362 5.478760 11.441323 39 1 0 -0.494742 6.436560 13.623382 40 1 0 1.106741 10.240147 12.411405 41 1 0 1.713423 9.271413 10.207057 42 1 0 5.320192 8.149261 4.822487 43 1 0 5.578068 6.392562 4.956266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127768 0.000000 3 F 5.946435 5.277991 0.000000 4 O 2.826993 4.930446 4.195706 0.000000 5 H 3.701802 5.062912 4.278842 0.977932 0.000000 6 N 7.611597 7.022964 3.892601 4.852683 4.163907 7 N 5.593728 5.957428 3.873969 2.772326 1.975338 8 N 5.646554 6.176325 2.861594 2.970615 2.555116 9 N 2.567143 5.634076 5.378441 4.193246 5.145052 10 N 9.353088 11.739602 12.348736 11.737672 12.702107 11 C 6.847897 6.485799 4.320844 4.050257 3.207995 12 C 6.915917 6.809395 2.893676 4.278805 3.812739 13 C 4.690458 6.138967 2.742329 2.421626 2.517371 14 C 3.350095 4.911620 2.962164 1.379442 1.911894 15 C 3.673692 3.695939 2.421527 2.480150 2.914400 16 C 3.531391 2.338355 3.596065 2.805105 3.122435 17 C 4.633721 1.341475 3.983952 4.130110 4.337418 18 C 5.564377 2.407507 3.567238 5.047040 5.296133 19 C 5.766091 3.570406 2.346286 4.839517 5.068744 20 C 5.092679 4.064397 1.349499 3.786784 4.024848 21 C 2.868184 4.863622 3.271193 2.399817 3.204935 22 C 1.743841 5.001648 4.693304 2.898242 3.850504 23 C 1.714256 5.959260 7.075318 4.494015 5.399674 24 C 2.543381 6.138777 6.690627 4.927723 5.886099 25 C 3.989076 7.167211 7.754833 6.383602 7.345584 26 C 4.701287 8.065794 9.090351 7.343433 8.292136 27 C 6.077431 9.150318 10.142782 8.678912 9.634457 28 C 6.764096 9.429967 10.036841 9.153039 10.117111 29 C 6.301646 8.686113 8.853553 8.413892 9.368666 30 C 4.985233 7.535778 7.631963 7.028699 7.982167 31 C 8.197729 10.693171 11.302273 10.584112 11.548463 32 H 7.360165 6.738838 5.279044 4.630369 3.695602 33 H 7.417537 7.312006 2.681663 4.964223 4.653028 34 H 2.934849 2.588891 4.472313 2.436835 2.758651 35 H 6.173375 2.683120 4.499247 6.012230 6.312857 36 H 3.746029 5.608855 3.088048 3.329357 4.065823 37 H 2.444980 6.542021 8.104421 5.261910 6.109635 38 H 4.422632 8.091761 9.417738 7.191956 8.108467 39 H 6.775681 9.925169 11.156940 9.470568 10.413577 40 H 7.129392 9.154666 9.004805 9.037166 9.974842 41 H 4.921700 7.098915 6.709297 6.585197 7.511235 42 H 5.273814 6.513181 2.260238 3.356490 3.552826 43 H 4.718872 6.960421 3.799045 2.588044 2.717689 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616553 6.142317 0.000000 10 N 15.685357 14.231592 13.667630 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191559 14.597073 13 C 3.609427 2.431936 1.454778 4.897539 12.343182 14 C 4.488327 2.867605 2.438336 3.775516 11.377346 15 C 4.920703 3.702439 3.267602 3.605453 10.987172 16 C 5.561558 4.195161 4.197732 4.017254 11.127032 17 C 6.137021 5.131202 5.121688 4.814057 11.366332 18 C 6.382978 5.788915 5.479122 5.081114 11.230662 19 C 5.594178 5.257294 4.679317 5.042611 11.460166 20 C 4.696081 4.176207 3.468322 4.537819 11.505026 21 C 5.778297 4.326976 3.755865 2.409768 9.955302 22 C 7.086854 5.391575 5.042477 1.300380 8.874982 23 C 9.194618 7.252160 7.177536 2.308080 7.765981 24 C 9.303399 7.563164 7.249568 1.377761 6.863454 25 C 10.631010 8.975582 8.576608 2.459708 5.388455 26 C 11.808602 10.034605 9.740163 3.741298 4.831501 27 C 13.043615 11.336924 10.975915 4.879893 3.508956 28 C 13.217001 11.684065 11.179750 5.072738 2.596025 29 C 12.186426 10.799157 10.191804 4.226262 3.509488 30 C 10.858126 9.424807 8.850834 2.840426 4.833000 31 C 14.578864 13.092914 12.552498 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570243 16.176774 33 H 2.152619 3.226326 2.129031 7.332857 14.510761 34 H 5.896216 4.207653 4.476577 4.108943 11.209519 35 H 7.424185 6.873117 6.558874 5.486143 10.942512 36 H 6.020605 4.873108 4.030344 2.567513 9.719342 37 H 10.054173 8.029583 8.069867 3.351359 7.730142 38 H 11.848014 9.945574 9.786075 4.095847 5.635113 39 H 13.955090 12.176420 11.879933 5.845409 3.488080 40 H 12.507347 11.277444 10.570522 4.860662 3.489044 41 H 10.080362 8.798060 8.124238 2.466768 5.651412 42 H 3.931692 3.305276 2.069823 4.942959 12.127868 43 H 4.146697 2.794014 2.086121 5.117247 12.439606 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639582 4.124009 2.681372 1.558979 0.000000 16 C 5.038919 5.058940 3.891799 2.586689 1.482521 17 C 5.741051 5.744821 4.982674 3.820428 2.455131 18 C 6.290686 5.863801 5.295755 4.364615 2.818145 19 C 5.728205 4.914955 4.479236 3.863547 2.420391 20 C 4.797748 3.855404 3.152171 2.664903 1.472724 21 C 5.476494 4.791352 2.596611 1.470540 1.576498 22 C 6.613600 6.176335 3.880155 2.616507 2.672593 23 C 8.507806 8.406013 6.081574 4.784516 4.870059 24 C 8.800160 8.378479 6.033405 4.829403 4.727095 25 C 10.200039 9.648555 7.311293 6.184449 5.969980 26 C 11.284427 10.870033 8.489007 7.328774 7.190630 27 C 12.577290 12.062445 9.693897 8.580505 8.369457 28 C 12.886576 12.165958 9.871606 8.846078 8.513303 29 C 11.959496 11.097365 8.888223 7.934191 7.521152 30 C 10.593848 9.792722 7.559980 6.563196 6.186586 31 C 14.286217 13.505087 11.233799 10.244270 9.875955 32 H 1.080321 3.136817 4.463654 4.876405 5.404409 33 H 3.152182 1.080358 2.873083 4.069462 4.440984 34 H 5.143183 5.496506 4.171192 2.767089 2.224958 35 H 7.355658 6.912070 6.324329 5.354475 3.798217 36 H 5.945231 4.882841 2.758698 2.182528 2.210378 37 H 9.280292 9.329208 7.024290 5.723889 5.842381 38 H 11.211069 10.983560 8.586114 7.380690 7.361914 39 H 13.430250 13.002566 10.608929 9.474837 9.309588 40 H 12.390263 11.378777 9.275666 8.418262 7.923433 41 H 9.917765 8.981333 6.849037 5.938962 5.478826 42 H 4.144755 2.665350 1.087123 2.177080 2.908142 43 H 3.900255 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416465 1.453961 0.000000 19 C 2.755320 2.366588 1.344980 0.000000 20 C 2.442958 2.734732 2.359847 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631790 2.650238 22 C 3.090794 4.137315 4.655358 4.585750 3.876529 23 C 4.717303 5.573243 6.314637 6.618033 6.136129 24 C 4.828345 5.572116 6.005368 6.185087 5.775187 25 C 6.087105 6.657014 6.902164 7.105836 6.843742 26 C 7.162877 7.720491 8.079665 8.393232 8.150247 27 C 8.370657 8.825273 9.051628 9.365673 9.214150 28 C 8.646589 9.002951 9.003510 9.226743 9.159911 29 C 7.790564 8.120989 7.973763 8.082273 8.028705 30 C 6.477334 6.906793 6.855299 6.938427 6.787321 31 C 10.013394 10.298313 10.215740 10.443242 10.444324 32 H 5.561179 6.184710 6.860838 6.453650 5.634461 33 H 5.549167 6.153424 6.028683 4.910539 3.897423 34 H 1.082964 2.109905 3.401139 3.837984 3.432856 35 H 3.303329 2.191873 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700082 2.727557 37 H 5.537135 6.335495 7.166597 7.576995 7.139973 38 H 7.215549 7.847127 8.389582 8.767513 8.461550 39 H 9.234956 9.690642 9.989199 10.361354 10.210518 40 H 8.286164 8.528769 8.200434 8.226060 8.248208 41 H 5.925130 6.329668 6.127213 6.074057 5.923715 42 H 4.313666 5.252706 5.269973 4.253006 2.952575 43 H 4.671885 5.866792 6.283199 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098631 4.722051 3.021736 2.507080 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127726 4.132242 3.772893 2.485695 1.400650 31 C 8.831538 7.726902 6.621071 5.705511 4.230507 32 H 6.302921 7.329211 9.053116 9.467225 10.897091 33 H 5.004384 6.455932 8.790450 8.600214 9.774273 34 H 2.961721 3.061180 4.264148 4.677278 6.023758 35 H 4.871053 5.274410 6.687661 6.291450 7.003178 36 H 1.085495 2.131792 4.486835 3.912324 4.945769 37 H 4.931673 3.482992 1.080118 2.212502 2.944770 38 H 6.293838 4.840721 2.721578 2.734504 2.162378 39 H 8.228641 6.868902 5.067112 4.654258 3.406319 40 H 6.951830 6.156564 5.897186 4.634958 3.406515 41 H 4.471693 3.734287 4.039988 2.676528 2.147024 42 H 2.751396 4.143532 6.477890 6.199789 7.344967 43 H 3.084930 4.113280 6.090407 6.132864 7.408643 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919753 13.240225 13.622339 12.748771 11.372900 33 H 11.053143 12.175985 12.160691 11.019286 9.770214 34 H 6.953217 8.232118 8.680482 7.967995 6.638318 35 H 8.128472 8.984323 8.856068 7.845321 6.853555 36 H 6.264978 7.329788 7.313123 6.227932 4.937241 37 H 2.911324 4.245370 5.282063 5.311280 4.313309 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604382 9.719732 9.744411 8.660266 7.392401 43 H 8.499647 9.715711 9.968797 9.065237 7.751009 31 32 33 34 35 31 C 0.000000 32 H 15.035609 0.000000 33 H 13.451335 4.168234 0.000000 34 H 10.077239 5.535122 6.123602 0.000000 35 H 9.982358 7.894445 7.019769 4.186019 0.000000 36 H 8.632464 6.869211 4.860577 3.972651 5.117555 37 H 6.624293 9.746872 9.768087 4.956045 7.481310 38 H 4.586826 11.772939 11.264003 6.845296 8.501787 39 H 2.673777 14.053725 13.154557 9.015638 9.904670 40 H 2.673985 13.224173 11.203546 8.584144 8.006887 41 H 4.600514 10.744656 8.888652 6.237842 6.164532 42 H 11.052895 5.194036 2.567931 4.798252 6.240313 43 H 11.330585 4.807528 3.518179 4.757831 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614234 2.249150 0.000000 39 H 8.328839 4.697407 2.460373 0.000000 40 H 6.550596 6.333411 4.958905 4.301268 0.000000 41 H 4.134834 4.787083 4.295933 4.958191 2.483075 42 H 2.486738 7.484863 8.832328 10.686559 8.928418 43 H 3.237850 6.969144 8.527034 10.582998 9.506617 41 42 43 41 H 0.000000 42 H 6.577355 0.000000 43 H 7.126995 1.780559 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): 0.3272171 0.0637437 0.0618389 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 2865.8976655911 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000006 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1794 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2494 1723. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000111 -0.000000258 -0.000000980 2 9 -0.000000119 0.000001543 0.000000323 3 9 -0.000000068 0.000001501 0.000000837 4 8 -0.000000070 0.000001068 -0.000001163 5 1 -0.000000177 0.000001287 -0.000001036 6 7 -0.000000280 0.000002807 -0.000000264 7 7 -0.000000176 0.000002104 -0.000000946 8 7 -0.000000255 0.000001892 -0.000000087 9 7 0.000000087 -0.000000843 -0.000000151 10 7 0.000000511 -0.000003913 0.000000945 11 6 -0.000000446 0.000002331 -0.000000662 12 6 -0.000000195 0.000001982 -0.000000045 13 6 -0.000000127 0.000001049 -0.000000405 14 6 -0.000000204 0.000000767 -0.000000387 15 6 -0.000000050 0.000000811 -0.000000002 16 6 -0.000000142 0.000001273 0.000000076 17 6 -0.000000114 0.000001046 0.000000540 18 6 -0.000000157 0.000001070 0.000001172 19 6 0.000000020 0.000001814 0.000001065 20 6 -0.000000178 0.000000745 0.000000984 21 6 -0.000000034 0.000000330 -0.000000084 22 6 0.000000026 -0.000000071 -0.000000106 23 6 0.000000104 -0.000000852 -0.000001052 24 6 0.000000118 -0.000001043 -0.000000228 25 6 0.000000176 -0.000001735 -0.000000040 26 6 0.000000268 -0.000002095 -0.000000532 27 6 0.000000286 -0.000002676 -0.000000109 28 6 0.000000346 -0.000002875 0.000000463 29 6 0.000000332 -0.000002418 0.000000795 30 6 0.000000218 -0.000001969 0.000000524 31 6 0.000000345 -0.000003438 0.000000880 32 1 -0.000000358 0.000002974 -0.000001068 33 1 -0.000000243 0.000002049 0.000000403 34 1 -0.000000129 0.000001122 -0.000000462 35 1 -0.000000086 0.000001169 0.000001441 36 1 -0.000000014 0.000000088 0.000000351 37 1 0.000000052 -0.000001092 -0.000001183 38 1 0.000000168 -0.000002068 -0.000000876 39 1 0.000000299 -0.000003057 -0.000000392 40 1 0.000000356 -0.000002545 0.000001309 41 1 0.000000232 -0.000001530 0.000000784 42 1 -0.000000122 0.000000859 0.000000128 43 1 -0.000000091 0.000000798 -0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003913 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000064 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 141 DE= -1.09D-11 DEPred=-5.23D-12 R= 2.09D+00 Trust test= 2.09D+00 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-6.89221397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.07066 0.92934 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 -0.00000 2.74913 R13 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-0.00000 -0.00000 0.01647 D91 0.00695 0.00000 -0.00000 -0.00000 -0.00000 0.00695 D92 -3.12607 -0.00000 -0.00000 -0.00000 -0.00000 -3.12607 D93 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 0.00000 0.00000 0.00000 -0.00548 D96 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 -0.00000 0.00000 0.00000 0.00000 3.12956 D100 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 -0.00000 0.00061 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=-8.893914D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618144 5.312583 7.284436 2 9 0 -1.114000 7.942119 3.832635 3 9 0 3.890589 9.618382 3.870322 4 8 0 3.106228 5.627729 4.901542 5 1 0 3.255441 5.388008 3.965262 6 7 0 5.272901 7.439836 0.955617 7 7 0 4.363244 6.039335 2.465094 8 7 0 4.956400 7.080649 3.087585 9 7 0 2.048753 7.544106 8.478211 10 7 0 -0.372947 9.400904 15.457652 11 6 0 4.576197 6.301037 1.187996 12 6 0 5.490151 7.904712 2.173827 13 6 0 4.935430 7.172743 4.539294 14 6 0 3.532502 6.929901 5.061229 15 6 0 2.417085 8.010124 4.922026 16 6 0 1.059374 7.519463 4.584774 17 6 0 0.115831 8.375073 4.148263 18 6 0 0.349398 9.805982 4.257568 19 6 0 1.638402 10.186026 4.202722 20 6 0 2.662344 9.349263 4.360358 21 6 0 3.065473 7.582005 6.293760 22 6 0 2.282576 6.923118 7.359870 23 6 0 0.985128 5.532049 8.862345 24 6 0 1.313424 6.768396 9.347574 25 6 0 0.950696 7.317983 10.667572 26 6 0 0.329344 6.523600 11.640413 27 6 0 -0.014683 7.054617 12.873208 28 6 0 0.265960 8.398120 13.149933 29 6 0 0.891207 9.200907 12.189866 30 6 0 1.229524 8.659359 10.958753 31 6 0 -0.087949 8.953649 14.428291 32 1 0 4.216053 5.648219 0.406192 33 1 0 6.011134 8.812961 2.439972 34 1 0 0.827469 6.468507 4.705287 35 1 0 -0.477391 10.443495 4.565422 36 1 0 3.693273 8.374094 6.689692 37 1 0 0.411250 4.748229 9.334518 38 1 0 0.117332 5.478769 11.441312 39 1 0 -0.494770 6.436570 13.623371 40 1 0 1.106770 10.240139 12.411416 41 1 0 1.713451 9.271404 10.207068 42 1 0 5.320190 8.149266 4.822486 43 1 0 5.578070 6.392567 4.956266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127768 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826994 4.930445 4.195706 0.000000 5 H 3.701803 5.062913 4.278843 0.977932 0.000000 6 N 7.611597 7.022965 3.892603 4.852683 4.163906 7 N 5.593729 5.957429 3.873970 2.772325 1.975338 8 N 5.646554 6.176325 2.861594 2.970615 2.555115 9 N 2.567143 5.634075 5.378440 4.193246 5.145052 10 N 9.353089 11.739601 12.348735 11.737672 12.702108 11 C 6.847898 6.485801 4.320846 4.050257 3.207994 12 C 6.915917 6.809395 2.893676 4.278805 3.812738 13 C 4.690458 6.138967 2.742329 2.421626 2.517370 14 C 3.350095 4.911620 2.962164 1.379442 1.911895 15 C 3.673693 3.695939 2.421526 2.480150 2.914401 16 C 3.531391 2.338355 3.596065 2.805105 3.122436 17 C 4.633721 1.341475 3.983952 4.130109 4.337419 18 C 5.564377 2.407507 3.567238 5.047040 5.296133 19 C 5.766092 3.570406 2.346286 4.839518 5.068745 20 C 5.092679 4.064397 1.349499 3.786784 4.024849 21 C 2.868184 4.863622 3.271193 2.399817 3.204935 22 C 1.743842 5.001648 4.693304 2.898242 3.850505 23 C 1.714255 5.959259 7.075318 4.494016 5.399675 24 C 2.543381 6.138776 6.690627 4.927724 5.886100 25 C 3.989076 7.167209 7.754832 6.383602 7.345585 26 C 4.701287 8.065782 9.090349 7.343435 8.292138 27 C 6.077431 9.150307 10.142780 8.678914 9.634458 28 C 6.764096 9.429967 10.036840 9.153040 10.117111 29 C 6.301647 8.686122 8.853552 8.413892 9.368666 30 C 4.985233 7.535789 7.631962 7.028699 7.982167 31 C 8.197730 10.693171 11.302271 10.584113 11.548464 32 H 7.360165 6.738840 5.279046 4.630368 3.695601 33 H 7.417537 7.312005 2.681663 4.964223 4.653027 34 H 2.934849 2.588891 4.472313 2.436835 2.758652 35 H 6.173375 2.683120 4.499247 6.012229 6.312858 36 H 3.746029 5.608855 3.088047 3.329357 4.065824 37 H 2.444979 6.542021 8.104420 5.261911 6.109636 38 H 4.422632 8.091739 9.417736 7.191959 8.108470 39 H 6.775681 9.925152 11.156938 9.470571 10.413579 40 H 7.129393 9.154682 9.004805 9.037165 9.974842 41 H 4.921700 7.098935 6.709297 6.585195 7.511234 42 H 5.273814 6.513180 2.260238 3.356490 3.552825 43 H 4.718872 6.960421 3.799045 2.588044 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616554 6.142317 0.000000 10 N 15.685356 14.231592 13.667629 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191559 14.597073 13 C 3.609427 2.431936 1.454778 4.897539 12.343181 14 C 4.488327 2.867605 2.438336 3.775516 11.377345 15 C 4.920703 3.702440 3.267602 3.605453 10.987172 16 C 5.561559 4.195162 4.197732 4.017254 11.127032 17 C 6.137022 5.131203 5.121688 4.814056 11.366332 18 C 6.382978 5.788916 5.479121 5.081114 11.230662 19 C 5.594179 5.257296 4.679317 5.042612 11.460166 20 C 4.696082 4.176208 3.468322 4.537819 11.505025 21 C 5.778297 4.326976 3.755865 2.409768 9.955302 22 C 7.086854 5.391575 5.042477 1.300380 8.874982 23 C 9.194618 7.252160 7.177536 2.308080 7.765982 24 C 9.303399 7.563165 7.249568 1.377761 6.863454 25 C 10.631010 8.975582 8.576608 2.459708 5.388455 26 C 11.808603 10.034607 9.740165 3.741299 4.831501 27 C 13.043616 11.336925 10.975917 4.879894 3.508956 28 C 13.217001 11.684065 11.179750 5.072738 2.596025 29 C 12.186426 10.799156 10.191801 4.226261 3.509488 30 C 10.858125 9.424806 8.850832 2.840425 4.833000 31 C 14.578864 13.092915 12.552498 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176774 33 H 2.152619 3.226325 2.129031 7.332857 14.510760 34 H 5.896217 4.207654 4.476578 4.108942 11.209519 35 H 7.424185 6.873118 6.558874 5.486143 10.942512 36 H 6.020605 4.873109 4.030343 2.567513 9.719341 37 H 10.054173 8.029583 8.069867 3.351359 7.730143 38 H 11.848016 9.945577 9.786080 4.095848 5.635113 39 H 13.955091 12.176421 11.879936 5.845410 3.488080 40 H 12.507345 11.277442 10.570518 4.860661 3.489044 41 H 10.080361 8.798058 8.124233 2.466765 5.651412 42 H 3.931692 3.305276 2.069823 4.942959 12.127867 43 H 4.146697 2.794014 2.086120 5.117247 12.439606 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639583 4.124009 2.681372 1.558979 0.000000 16 C 5.038920 5.058940 3.891799 2.586688 1.482521 17 C 5.741052 5.744821 4.982674 3.820428 2.455131 18 C 6.290687 5.863800 5.295754 4.364615 2.818145 19 C 5.728207 4.914955 4.479236 3.863547 2.420391 20 C 4.797749 3.855404 3.152171 2.664903 1.472724 21 C 5.476494 4.791352 2.596611 1.470540 1.576498 22 C 6.613600 6.176335 3.880155 2.616507 2.672593 23 C 8.507806 8.406013 6.081574 4.784516 4.870059 24 C 8.800160 8.378479 6.033406 4.829404 4.727095 25 C 10.200039 9.648555 7.311293 6.184449 5.969979 26 C 11.284428 10.870035 8.489011 7.328776 7.190628 27 C 12.577290 12.062446 9.693900 8.580506 8.369455 28 C 12.886576 12.165958 9.871606 8.846078 8.513303 29 C 11.959496 11.097363 8.888220 7.934190 7.521154 30 C 10.593848 9.792720 7.559976 6.563195 6.186589 31 C 14.286218 13.505086 11.233799 10.244270 9.875955 32 H 1.080321 3.136817 4.463654 4.876405 5.404410 33 H 3.152182 1.080358 2.873083 4.069462 4.440983 34 H 5.143184 5.496506 4.171192 2.767089 2.224958 35 H 7.355659 6.912070 6.324329 5.354476 3.798217 36 H 5.945232 4.882841 2.758698 2.182528 2.210378 37 H 9.280292 9.329208 7.024290 5.723889 5.842381 38 H 11.211070 10.983564 8.586121 7.380693 7.361909 39 H 13.430251 13.002569 10.608934 9.474839 9.309585 40 H 12.390263 11.378774 9.275660 8.418260 7.923437 41 H 9.917765 8.981329 6.849029 5.938959 5.478831 42 H 4.144755 2.665350 1.087123 2.177080 2.908141 43 H 3.900254 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442958 2.734732 2.359847 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631790 2.650238 22 C 3.090794 4.137315 4.655359 4.585751 3.876529 23 C 4.717302 5.573243 6.314637 6.618033 6.136129 24 C 4.828344 5.572115 6.005367 6.185087 5.775187 25 C 6.087104 6.657014 6.902163 7.105836 6.843741 26 C 7.162871 7.720482 8.079656 8.393226 8.150243 27 C 8.370652 8.825264 9.051620 9.365668 9.214146 28 C 8.646588 9.002951 9.003510 9.226743 9.159910 29 C 7.790569 8.120997 7.973772 8.082279 8.028707 30 C 6.477339 6.906802 6.855309 6.938433 6.787324 31 C 10.013394 10.298312 10.215740 10.443242 10.444324 32 H 5.561181 6.184712 6.860839 6.453652 5.634463 33 H 5.549166 6.153422 6.028681 4.910538 3.897422 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700083 2.727557 37 H 5.537135 6.335496 7.166597 7.576996 7.139973 38 H 7.215538 7.847110 8.389566 8.767503 8.461544 39 H 9.234947 9.690629 9.989186 10.361345 10.210513 40 H 8.286172 8.528782 8.200448 8.226070 8.248213 41 H 5.925141 6.329685 6.127232 6.074071 5.923722 42 H 4.313666 5.252706 5.269973 4.253006 2.952575 43 H 4.671885 5.866792 6.283199 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098632 4.722052 3.021736 2.507080 1.401264 27 C 7.283861 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489403 5.518432 4.953962 3.764837 2.422049 30 C 5.127725 4.132241 3.772894 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302922 7.329211 9.053116 9.467226 10.897092 33 H 5.004384 6.455931 8.790450 8.600214 9.774272 34 H 2.961720 3.061179 4.264147 4.677277 6.023757 35 H 4.871054 5.274411 6.687661 6.291450 7.003177 36 H 1.085495 2.131791 4.486835 3.912324 4.945768 37 H 4.931673 3.482992 1.080118 2.212502 2.944770 38 H 6.293841 4.840723 2.721577 2.734505 2.162378 39 H 8.228642 6.868903 5.067112 4.654258 3.406319 40 H 6.951828 6.156563 5.897187 4.634958 3.406515 41 H 4.471690 3.734286 4.039989 2.676528 2.147024 42 H 2.751396 4.143532 6.477889 6.199789 7.344967 43 H 3.084930 4.113280 6.090407 6.132865 7.408644 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919753 13.240225 13.622339 12.748772 11.372901 33 H 11.053145 12.175987 12.160690 11.019283 9.770211 34 H 6.953210 8.232113 8.680481 7.967999 6.638323 35 H 8.128461 8.984314 8.856068 7.845332 6.853567 36 H 6.264980 7.329790 7.313122 6.227929 4.937238 37 H 2.911322 4.245370 5.282064 5.311281 4.313311 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604386 9.719735 9.744410 8.660261 7.392396 43 H 8.499653 9.715717 9.968798 9.065231 7.751003 31 32 33 34 35 31 C 0.000000 32 H 15.035610 0.000000 33 H 13.451334 4.168234 0.000000 34 H 10.077238 5.535123 6.123602 0.000000 35 H 9.982358 7.894447 7.019767 4.186019 0.000000 36 H 8.632464 6.869212 4.860577 3.972651 5.117556 37 H 6.624294 9.746873 9.768087 4.956045 7.481311 38 H 4.586826 11.772940 11.264008 6.845284 8.501768 39 H 2.673777 14.053725 13.154560 9.015629 9.904655 40 H 2.673985 13.224174 11.203540 8.584151 8.006906 41 H 4.600514 10.744658 8.888646 6.237852 6.164556 42 H 11.052894 5.194036 2.567931 4.798252 6.240313 43 H 11.330585 4.807527 3.518180 4.757831 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614238 2.249146 0.000000 39 H 8.328842 4.697406 2.460373 0.000000 40 H 6.550591 6.333413 4.958905 4.301268 0.000000 41 H 4.134827 4.787085 4.295933 4.958191 2.483075 42 H 2.486738 7.484863 8.832335 10.686564 8.928410 43 H 3.237850 6.969144 8.527046 10.583007 9.506608 41 42 43 41 H 0.000000 42 H 6.577346 0.000000 43 H 7.126984 1.780559 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): 0.3272170 0.0637437 0.0618389 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 2865.8976240605 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000012 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1005. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2854 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1794. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2303 1640. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000092 -0.000000227 -0.000000985 2 9 -0.000000039 0.000001543 0.000000355 3 9 -0.000000006 0.000001429 0.000000805 4 8 -0.000000123 0.000000978 -0.000001069 5 1 -0.000000187 0.000001323 -0.000001069 6 7 -0.000000311 0.000002728 -0.000000180 7 7 -0.000000271 0.000002026 -0.000000929 8 7 -0.000000208 0.000001850 -0.000000161 9 7 0.000000083 -0.000000766 -0.000000043 10 7 0.000000486 -0.000003917 0.000000949 11 6 -0.000000385 0.000002490 -0.000000722 12 6 -0.000000181 0.000002046 -0.000000122 13 6 -0.000000120 0.000001040 -0.000000368 14 6 -0.000000123 0.000000760 -0.000000400 15 6 0.000000058 0.000000822 0.000000157 16 6 -0.000000210 0.000001157 0.000000024 17 6 -0.000000283 0.000001252 0.000000441 18 6 0.000000044 0.000001237 0.000001157 19 6 -0.000000112 0.000001347 0.000001192 20 6 -0.000000292 0.000001188 0.000000844 21 6 -0.000000034 0.000000314 -0.000000038 22 6 0.000000015 -0.000000160 -0.000000239 23 6 0.000000089 -0.000000827 -0.000000989 24 6 0.000000096 -0.000001134 -0.000000273 25 6 0.000000192 -0.000001727 -0.000000066 26 6 0.000000282 -0.000002133 -0.000000467 27 6 0.000000328 -0.000002695 -0.000000100 28 6 0.000000337 -0.000002880 0.000000457 29 6 0.000000276 -0.000002411 0.000000786 30 6 0.000000191 -0.000001915 0.000000522 31 6 0.000000380 -0.000003430 0.000000845 32 1 -0.000000374 0.000002983 -0.000001031 33 1 -0.000000219 0.000002019 0.000000401 34 1 -0.000000135 0.000001018 -0.000000456 35 1 -0.000000073 0.000001137 0.000001463 36 1 0.000000006 0.000000103 0.000000326 37 1 0.000000063 -0.000001079 -0.000001210 38 1 0.000000219 -0.000002078 -0.000000859 39 1 0.000000347 -0.000003072 -0.000000380 40 1 0.000000309 -0.000002525 0.000001282 41 1 0.000000185 -0.000001514 0.000000775 42 1 -0.000000105 0.000000898 0.000000121 43 1 -0.000000103 0.000000801 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003917 RMS 0.000001147 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 0.000000048 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 142 DE= 2.18D-11 DEPred=-8.89D-12 R=-2.45D+00 Trust test=-2.45D+00 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-5.18970280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.37374 0.62626 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 -0.00000 0.00000 0.00000 2.94604 R22 2.77892 0.00000 -0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 -0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 -0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 0.00000 0.00000 2.54165 R30 2.05692 0.00000 -0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 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-0.00089 D109 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D110 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.268543D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618119 5.312592 7.284429 2 9 0 -1.113999 7.942117 3.832607 3 9 0 3.890590 9.618387 3.870331 4 8 0 3.106222 5.627732 4.901541 5 1 0 3.255446 5.388008 3.965264 6 7 0 5.272912 7.439832 0.955625 7 7 0 4.363257 6.039329 2.465102 8 7 0 4.956402 7.080650 3.087593 9 7 0 2.048745 7.544109 8.478211 10 7 0 -0.372918 9.400894 15.457668 11 6 0 4.576215 6.301028 1.188004 12 6 0 5.490153 7.904713 2.173835 13 6 0 4.935427 7.172744 4.539301 14 6 0 3.532496 6.929904 5.061230 15 6 0 2.417079 8.010127 4.922020 16 6 0 1.059370 7.519464 4.584762 17 6 0 0.115830 8.375072 4.148242 18 6 0 0.349396 9.805982 4.257544 19 6 0 1.638399 10.186029 4.202706 20 6 0 2.662340 9.349266 4.360353 21 6 0 3.065461 7.582009 6.293758 22 6 0 2.282562 6.923123 7.359867 23 6 0 0.985108 5.532057 8.862340 24 6 0 1.313415 6.768400 9.347573 25 6 0 0.950694 7.317984 10.667575 26 6 0 0.329352 6.523598 11.640418 27 6 0 -0.014668 7.054611 12.873217 28 6 0 0.265974 8.398115 13.149942 29 6 0 0.891212 9.200905 12.189872 30 6 0 1.229521 8.659360 10.958756 31 6 0 -0.087927 8.953640 14.428304 32 1 0 4.216079 5.648205 0.406200 33 1 0 6.011127 8.812968 2.439980 34 1 0 0.827466 6.468508 4.705276 35 1 0 -0.477397 10.443494 4.565389 36 1 0 3.693258 8.374099 6.689692 37 1 0 0.411226 4.748240 9.334512 38 1 0 0.117342 5.478766 11.441318 39 1 0 -0.494748 6.436562 13.623383 40 1 0 1.106774 10.240137 12.411422 41 1 0 1.713441 9.271407 10.207068 42 1 0 5.320185 8.149268 4.822496 43 1 0 5.578064 6.392569 4.956276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127762 0.000000 3 F 5.946432 5.277994 0.000000 4 O 2.826998 4.930443 4.195706 0.000000 5 H 3.701808 5.062916 4.278847 0.977932 0.000000 6 N 7.611597 7.022959 3.892612 4.852680 4.163902 7 N 5.593732 5.957433 3.873982 2.772325 1.975336 8 N 5.646556 6.176322 2.861598 2.970613 2.555112 9 N 2.567143 5.634092 5.378436 4.193247 5.145055 10 N 9.353089 11.739645 12.348732 11.737673 12.702111 11 C 6.847899 6.485802 4.320860 4.050254 3.207991 12 C 6.915917 6.809387 2.893679 4.278802 3.812734 13 C 4.690461 6.138966 2.742329 2.421625 2.517368 14 C 3.350097 4.911619 2.962164 1.379442 1.911895 15 C 3.673691 3.695938 2.421526 2.480149 2.914404 16 C 3.531386 2.338355 3.596067 2.805103 3.122440 17 C 4.633716 1.341475 3.983954 4.130107 4.337421 18 C 5.564372 2.407506 3.567238 5.047038 5.296135 19 C 5.766092 3.570408 2.346286 4.839519 5.068750 20 C 5.092676 4.064396 1.349499 3.786783 4.024852 21 C 2.868184 4.863623 3.271188 2.399818 3.204937 22 C 1.743842 5.001653 4.693300 2.898244 3.850508 23 C 1.714255 5.959266 7.075314 4.494019 5.399679 24 C 2.543381 6.138794 6.690623 4.927726 5.886104 25 C 3.989076 7.167237 7.754828 6.383603 7.345588 26 C 4.701287 8.065815 9.090346 7.343436 8.292140 27 C 6.077432 9.150345 10.142777 8.678914 9.634461 28 C 6.764096 9.430005 10.036836 9.153040 10.117114 29 C 6.301646 8.686155 8.853548 8.413893 9.368669 30 C 4.985233 7.535816 7.631958 7.028700 7.982171 31 C 8.197730 10.693212 11.302268 10.584114 11.548467 32 H 7.360168 6.738845 5.279062 4.630367 3.695600 33 H 7.417536 7.311991 2.681656 4.964220 4.653023 34 H 2.934843 2.588891 4.472315 2.436833 2.758657 35 H 6.173372 2.683117 4.499247 6.012228 6.312861 36 H 3.746030 5.608856 3.088039 3.329357 4.065824 37 H 2.444980 6.542027 8.104417 5.261914 6.109641 38 H 4.422632 8.091772 9.417734 7.191959 8.108472 39 H 6.775681 9.925193 11.156935 9.470571 10.413581 40 H 7.129393 9.154715 9.004801 9.037167 9.974845 41 H 4.921699 7.098956 6.709292 6.585197 7.511237 42 H 5.273816 6.513180 2.260236 3.356489 3.552823 43 H 4.718878 6.960419 3.799045 2.588044 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616555 6.142314 0.000000 10 N 15.685356 14.231593 13.667624 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815399 15.418378 12 C 1.321871 2.198724 1.341240 7.191556 14.597068 13 C 3.609427 2.431935 1.454778 4.897535 12.343172 14 C 4.488326 2.867607 2.438335 3.775516 11.377344 15 C 4.920702 3.702445 3.267601 3.605459 10.987183 16 C 5.561557 4.195167 4.197730 4.017264 11.127053 17 C 6.137017 5.131208 5.121685 4.814072 11.366367 18 C 6.382973 5.788920 5.479118 5.081130 11.230699 19 C 5.594177 5.257303 4.679317 5.042625 11.460192 20 C 4.696083 4.176215 3.468323 4.537823 11.505036 21 C 5.778297 4.326978 3.755864 2.409768 9.955302 22 C 7.086853 5.391577 5.042476 1.300380 8.874982 23 C 9.194618 7.252163 7.177536 2.308080 7.765983 24 C 9.303399 7.563166 7.249566 1.377761 6.863454 25 C 10.631010 8.975583 8.576605 2.459708 5.388456 26 C 11.808602 10.034607 9.740161 3.741298 4.831502 27 C 13.043614 11.336925 10.975912 4.879893 3.508956 28 C 13.217000 11.684066 11.179746 5.072738 2.596025 29 C 12.186426 10.799158 10.191798 4.226262 3.509488 30 C 10.858125 9.424808 8.850829 2.840426 4.833000 31 C 14.578864 13.092916 12.552493 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570248 16.176781 33 H 2.152620 3.226325 2.129031 7.332851 14.510751 34 H 5.896214 4.207659 4.476576 4.108951 11.209538 35 H 7.424179 6.873122 6.558871 5.486165 10.942563 36 H 6.020604 4.873110 4.030342 2.567510 9.719337 37 H 10.054173 8.029586 8.069868 3.351358 7.730143 38 H 11.848014 9.945576 9.786075 4.095847 5.635114 39 H 13.955090 12.176421 11.879931 5.845409 3.488081 40 H 12.507346 11.277444 10.570515 4.860662 3.489044 41 H 10.080362 8.798061 8.124232 2.466766 5.651412 42 H 3.931694 3.305277 2.069824 4.942954 12.127855 43 H 4.146696 2.794008 2.086120 5.117241 12.439591 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060383 3.622117 1.516442 0.000000 15 C 4.639586 4.124006 2.681372 1.558979 0.000000 16 C 5.038923 5.058935 3.891799 2.586688 1.482520 17 C 5.741054 5.744813 4.982673 3.820427 2.455131 18 C 6.290689 5.863792 5.295753 4.364615 2.818144 19 C 5.728213 4.914950 4.479238 3.863550 2.420394 20 C 4.797756 3.855402 3.152173 2.664904 1.472724 21 C 5.476496 4.791350 2.596610 1.470540 1.576499 22 C 6.613602 6.176333 3.880154 2.616507 2.672596 23 C 8.507807 8.406012 6.081573 4.784516 4.870061 24 C 8.800162 8.378477 6.033402 4.829404 4.727100 25 C 10.200042 9.648552 7.311287 6.184448 5.969987 26 C 11.284429 10.870030 8.489004 7.328774 7.190636 27 C 12.577292 12.062442 9.693892 8.580504 8.369464 28 C 12.886578 12.165954 9.871599 8.846077 8.513312 29 C 11.959499 11.097359 8.888214 7.934189 7.521163 30 C 10.593851 9.792718 7.559971 6.563194 6.186596 31 C 14.286221 13.505082 11.233790 10.244269 9.875966 32 H 1.080321 3.136817 4.463654 4.876407 5.404416 33 H 3.152183 1.080358 2.873084 4.069459 4.440975 34 H 5.143187 5.496502 4.171192 2.767088 2.224958 35 H 7.355661 6.912062 6.324330 5.354476 3.798217 36 H 5.945233 4.882839 2.758698 2.182528 2.210378 37 H 9.280295 9.329208 7.024291 5.723890 5.842383 38 H 11.211071 10.983559 8.586113 7.380691 7.361917 39 H 13.430252 13.002563 10.608925 9.474837 9.309594 40 H 12.390267 11.378771 9.275655 8.418260 7.923445 41 H 9.917768 8.981327 6.849026 5.938960 5.478838 42 H 4.144757 2.665352 1.087123 2.177080 2.908142 43 H 3.900250 3.168010 1.093400 2.117567 3.550985 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755324 2.366590 1.344981 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631794 2.650238 22 C 3.090797 4.137320 4.655364 4.585757 3.876530 23 C 4.717306 5.573248 6.314642 6.618038 6.136129 24 C 4.828354 5.572131 6.005383 6.185099 5.775191 25 C 6.087119 6.657036 6.902187 7.105853 6.843748 26 C 7.162888 7.720508 8.079683 8.393245 8.150250 27 C 8.370671 8.825294 9.051651 9.365690 9.214155 28 C 8.646607 9.002981 9.003543 9.226766 9.159920 29 C 7.790585 8.121024 7.973802 8.082300 8.028716 30 C 6.477354 6.906825 6.855334 6.938451 6.787331 31 C 10.013414 10.298345 10.215776 10.443267 10.444334 32 H 5.561187 6.184718 6.860845 6.453661 5.634473 33 H 5.549156 6.153409 6.028666 4.910524 3.897412 34 H 1.082964 2.109904 3.401138 3.837988 3.432856 35 H 3.303329 2.191871 1.088475 2.162041 3.331264 36 H 3.478289 4.388276 4.375734 3.700086 2.727556 37 H 5.537138 6.335500 7.166601 7.577000 7.139973 38 H 7.215555 7.847136 8.389592 8.767522 8.461551 39 H 9.234967 9.690661 9.989219 10.361369 10.210522 40 H 8.286188 8.528809 8.200478 8.226091 8.248221 41 H 5.925153 6.329704 6.127253 6.074086 5.923727 42 H 4.313666 5.252706 5.269973 4.253009 2.952577 43 H 4.671885 5.866791 6.283198 5.520794 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098631 4.722052 3.021736 2.507080 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267448 2.792432 29 C 6.489403 5.518433 4.953962 3.764837 2.422049 30 C 5.127725 4.132241 3.772893 2.485695 1.400650 31 C 8.831538 7.726903 6.621072 5.705511 4.230507 32 H 6.302924 7.329215 9.053119 9.467230 10.897096 33 H 5.004379 6.455927 8.790446 8.600209 9.774266 34 H 2.961719 3.061181 4.264150 4.677286 6.023770 35 H 4.871058 5.274419 6.687670 6.291471 7.003209 36 H 1.085495 2.131791 4.486834 3.912321 4.945765 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293839 4.840722 2.721578 2.734505 2.162378 39 H 8.228641 6.868902 5.067113 4.654258 3.406319 40 H 6.951829 6.156564 5.897187 4.634957 3.406515 41 H 4.471691 3.734286 4.039988 2.676527 2.147024 42 H 2.751395 4.143530 6.477888 6.199785 7.344960 43 H 3.084930 4.113280 6.090407 6.132860 7.408635 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919758 13.240231 13.622346 12.748778 11.372907 33 H 11.053138 12.175978 12.160682 11.019275 9.770204 34 H 6.953226 8.232130 8.680498 7.968013 6.638335 35 H 8.128498 8.984356 8.856113 7.845372 6.853601 36 H 6.264975 7.329785 7.313118 6.227926 4.937234 37 H 2.911323 4.245370 5.282063 5.311280 4.313309 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393864 2.147683 1.083428 42 H 8.604376 9.719724 9.744401 8.660253 7.392389 43 H 8.499641 9.715703 9.968785 9.065221 7.750995 31 32 33 34 35 31 C 0.000000 32 H 15.035617 0.000000 33 H 13.451326 4.168234 0.000000 34 H 10.077256 5.535129 6.123594 0.000000 35 H 9.982407 7.894452 7.019752 4.186018 0.000000 36 H 8.632459 6.869214 4.860573 3.972650 5.117561 37 H 6.624293 9.746877 9.768084 4.956047 7.481317 38 H 4.586826 11.772943 11.264000 6.845300 8.501803 39 H 2.673777 14.053730 13.154551 9.015647 9.904699 40 H 2.673985 13.224182 11.203533 8.584165 8.006947 41 H 4.600515 10.744664 8.888640 6.237861 6.164585 42 H 11.052884 5.194038 2.567933 4.798252 6.240316 43 H 11.330571 4.807522 3.518184 4.757830 7.295985 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614234 2.249148 0.000000 39 H 8.328836 4.697407 2.460373 0.000000 40 H 6.550588 6.333411 4.958905 4.301268 0.000000 41 H 4.134825 4.787083 4.295933 4.958191 2.483075 42 H 2.486737 7.484862 8.832325 10.686553 8.928403 43 H 3.237851 6.969145 8.527033 10.582991 9.506598 41 42 43 41 H 0.000000 42 H 6.577341 0.000000 43 H 7.126979 1.780559 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): 0.3272162 0.0637436 0.0618389 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 2865.8970188171 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2458. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2110 1827. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2458. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1307 249. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 0.000000087 -0.000000049 -0.000001071 2 9 -0.000000274 0.000001459 0.000000330 3 9 -0.000000333 0.000001264 0.000000905 4 8 -0.000000175 0.000000786 -0.000000811 5 1 -0.000000235 0.000001393 -0.000001081 6 7 -0.000000318 0.000002651 -0.000000268 7 7 -0.000000306 0.000002023 -0.000000681 8 7 -0.000000161 0.000001521 -0.000000698 9 7 0.000000082 -0.000000631 -0.000000020 10 7 0.000000428 -0.000003908 0.000000998 11 6 -0.000000257 0.000002825 -0.000000756 12 6 -0.000000272 0.000002212 0.000000100 13 6 -0.000000122 0.000001046 -0.000000296 14 6 -0.000000069 0.000000920 -0.000000347 15 6 -0.000000258 0.000001066 0.000000284 16 6 -0.000000008 0.000001018 -0.000000014 17 6 0.000000016 0.000001423 0.000000467 18 6 -0.000000297 0.000001394 0.000001084 19 6 -0.000000054 0.000001069 0.000001340 20 6 0.000000282 0.000001235 0.000000662 21 6 -0.000000046 0.000000210 -0.000000024 22 6 0.000000024 -0.000000301 -0.000000461 23 6 0.000000010 -0.000000983 -0.000000767 24 6 0.000000110 -0.000001133 -0.000000428 25 6 0.000000200 -0.000001703 -0.000000072 26 6 0.000000131 -0.000002238 -0.000000246 27 6 0.000000281 -0.000002730 -0.000000166 28 6 0.000000317 -0.000002808 0.000000518 29 6 0.000000283 -0.000002461 0.000000861 30 6 0.000000280 -0.000001720 0.000000592 31 6 0.000000508 -0.000003494 0.000000568 32 1 -0.000000401 0.000002981 -0.000000964 33 1 -0.000000161 0.000001941 0.000000332 34 1 -0.000000147 0.000001067 -0.000000453 35 1 -0.000000027 0.000001134 0.000001479 36 1 -0.000000005 0.000000015 0.000000226 37 1 0.000000072 -0.000001100 -0.000001254 38 1 0.000000189 -0.000002052 -0.000000888 39 1 0.000000318 -0.000003059 -0.000000424 40 1 0.000000342 -0.000002540 0.000001263 41 1 0.000000206 -0.000001529 0.000000824 42 1 -0.000000084 0.000000910 0.000000063 43 1 -0.000000155 0.000000878 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003908 RMS 0.000001149 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 0.000000062 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 143 DE= -1.36D-11 DEPred=-2.27D-12 R= 6.01D+00 Trust test= 6.01D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-6.82055980D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.76058 0.23942 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 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-0.00000 0.00000 0.00000 0.00695 D92 -3.12607 -0.00000 -0.00000 0.00000 0.00000 -3.12607 D93 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D94 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D95 -0.00548 -0.00000 0.00000 -0.00000 -0.00000 -0.00548 D96 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 0.00000 0.00000 -0.00000 0.00000 3.12956 D100 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 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 0.000028 0.000004 NO Predicted change in Energy=-1.761719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618161 5.312574 7.284442 2 9 0 -1.113998 7.942131 3.832658 3 9 0 3.890597 9.618377 3.870323 4 8 0 3.106229 5.627725 4.901541 5 1 0 3.255430 5.388008 3.965258 6 7 0 5.272892 7.439841 0.955610 7 7 0 4.363223 6.039343 2.465084 8 7 0 4.956396 7.080646 3.087578 9 7 0 2.048760 7.544102 8.478212 10 7 0 -0.372977 9.400914 15.457636 11 6 0 4.576174 6.301050 1.187986 12 6 0 5.490154 7.904707 2.173822 13 6 0 4.935434 7.172734 4.539287 14 6 0 3.532507 6.929896 5.061229 15 6 0 2.417093 8.010122 4.922033 16 6 0 1.059378 7.519466 4.584785 17 6 0 0.115836 8.375080 4.148281 18 6 0 0.349409 9.805989 4.257589 19 6 0 1.638413 10.186027 4.202737 20 6 0 2.662354 9.349261 4.360365 21 6 0 3.065485 7.581997 6.293763 22 6 0 2.282588 6.923111 7.359873 23 6 0 0.985142 5.532042 8.862350 24 6 0 1.313433 6.768392 9.347575 25 6 0 0.950698 7.317982 10.667570 26 6 0 0.329359 6.523596 11.640417 27 6 0 -0.014676 7.054615 12.873208 28 6 0 0.265946 8.398126 13.149924 29 6 0 0.891180 9.200916 12.189851 30 6 0 1.229505 8.659364 10.958742 31 6 0 -0.087972 8.953657 14.428277 32 1 0 4.216018 5.648240 0.406180 33 1 0 6.011151 8.812948 2.439969 34 1 0 0.827471 6.468511 4.705296 35 1 0 -0.477376 10.443504 4.565450 36 1 0 3.693288 8.374084 6.689694 37 1 0 0.411264 4.748223 9.334523 38 1 0 0.117365 5.478759 11.441324 39 1 0 -0.494753 6.436566 13.623376 40 1 0 1.106727 10.240152 12.411394 41 1 0 1.713422 9.271412 10.207052 42 1 0 5.320199 8.149255 4.822481 43 1 0 5.578072 6.392555 4.956254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127775 0.000000 3 F 5.946437 5.277991 0.000000 4 O 2.826992 4.930447 4.195706 0.000000 5 H 3.701800 5.062908 4.278839 0.977932 0.000000 6 N 7.611599 7.022967 3.892596 4.852686 4.163910 7 N 5.593726 5.957417 3.873958 2.772325 1.975339 8 N 5.646553 6.176325 2.861590 2.970616 2.555118 9 N 2.567143 5.634060 5.378440 4.193246 5.145050 10 N 9.353088 11.739560 12.348732 11.737673 12.702106 11 C 6.847897 6.485792 4.320834 4.050258 3.207997 12 C 6.915918 6.809403 2.893676 4.278808 3.812743 13 C 4.690455 6.138968 2.742329 2.421625 2.517373 14 C 3.350094 4.911621 2.962164 1.379442 1.911894 15 C 3.673695 3.695939 2.421527 2.480150 2.914397 16 C 3.531396 2.338355 3.596065 2.805105 3.122430 17 C 4.633727 1.341475 3.983951 4.130110 4.337413 18 C 5.564383 2.407507 3.567238 5.047041 5.296128 19 C 5.766096 3.570406 2.346286 4.839517 5.068740 20 C 5.092682 4.064397 1.349498 3.786784 4.024845 21 C 2.868184 4.863621 3.271194 2.399817 3.204934 22 C 1.743841 5.001644 4.693305 2.898241 3.850503 23 C 1.714256 5.959255 7.075319 4.494015 5.399672 24 C 2.543381 6.138762 6.690626 4.927723 5.886098 25 C 3.989076 7.167186 7.754831 6.383602 7.345582 26 C 4.701287 8.065768 9.090349 7.343435 8.292135 27 C 6.077431 9.150286 10.142779 8.678913 9.634456 28 C 6.764096 9.429932 10.036837 9.153040 10.117109 29 C 6.301646 8.686079 8.853549 8.413893 9.368665 30 C 4.985233 7.535749 7.631959 7.028699 7.982165 31 C 8.197729 10.693132 11.302268 10.584113 11.548462 32 H 7.360164 6.738824 5.279031 4.630369 3.695603 33 H 7.417539 7.312021 2.681674 4.964227 4.653032 34 H 2.934855 2.588891 4.472312 2.436836 2.758646 35 H 6.173381 2.683121 4.499247 6.012230 6.312853 36 H 3.746027 5.608854 3.088050 3.329357 4.065823 37 H 2.444980 6.542018 8.104421 5.261909 6.109633 38 H 4.422632 8.091739 9.417737 7.191958 8.108468 39 H 6.775681 9.925137 11.156938 9.470570 10.413577 40 H 7.129392 9.154629 9.004801 9.037167 9.974840 41 H 4.921700 7.098887 6.709293 6.585197 7.511232 42 H 5.273812 6.513182 2.260240 3.356490 3.552827 43 H 4.718868 6.960421 3.799045 2.588043 2.717692 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616551 6.142318 0.000000 10 N 15.685356 14.231590 13.667634 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815394 15.418371 12 C 1.321871 2.198724 1.341240 7.191562 14.597077 13 C 3.609427 2.431937 1.454778 4.897543 12.343191 14 C 4.488328 2.867602 2.438336 3.775517 11.377347 15 C 4.920703 3.702430 3.267601 3.605448 10.987162 16 C 5.561560 4.195150 4.197731 4.017244 11.127011 17 C 6.137023 5.131191 5.121687 4.814043 11.366300 18 C 6.382978 5.788903 5.479120 5.081101 11.230627 19 C 5.594176 5.257282 4.679315 5.042602 11.460141 20 C 4.696079 4.176195 3.468319 4.537814 11.505013 21 C 5.778298 4.326972 3.755865 2.409768 9.955303 22 C 7.086854 5.391572 5.042477 1.300380 8.874982 23 C 9.194619 7.252158 7.177536 2.308080 7.765981 24 C 9.303399 7.563162 7.249569 1.377761 6.863453 25 C 10.631011 8.975580 8.576610 2.459708 5.388455 26 C 11.808603 10.034605 9.740166 3.741299 4.831501 27 C 13.043616 11.336923 10.975919 4.879893 3.508955 28 C 13.217000 11.684063 11.179753 5.072738 2.596025 29 C 12.186425 10.799154 10.191806 4.226262 3.509488 30 C 10.858124 9.424804 8.850836 2.840426 4.833000 31 C 14.578864 13.092913 12.552502 6.477326 1.157949 32 H 2.151439 2.100885 3.128871 8.570238 16.176766 33 H 2.152619 3.226325 2.129031 7.332863 14.510769 34 H 5.896219 4.207645 4.476577 4.108934 11.209499 35 H 7.424185 6.873105 6.558872 5.486127 10.942468 36 H 6.020604 4.873105 4.030343 2.567516 9.719346 37 H 10.054174 8.029581 8.069867 3.351359 7.730141 38 H 11.848016 9.945574 9.786079 4.095847 5.635113 39 H 13.955091 12.176420 11.879937 5.845409 3.488080 40 H 12.507344 11.277440 10.570525 4.860662 3.489045 41 H 10.080360 8.798056 8.124239 2.466767 5.651412 42 H 3.931691 3.305276 2.069823 4.942963 12.127878 43 H 4.146697 2.794019 2.086121 5.117254 12.439624 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060381 3.622120 1.516442 0.000000 15 C 4.639576 4.124013 2.681372 1.558979 0.000000 16 C 5.038912 5.058945 3.891799 2.586689 1.482521 17 C 5.741042 5.744827 4.982675 3.820428 2.455131 18 C 6.290676 5.863806 5.295755 4.364615 2.818145 19 C 5.728194 4.914960 4.479235 3.863546 2.420390 20 C 4.797738 3.855407 3.152171 2.664903 1.472724 21 C 5.476492 4.791354 2.596611 1.470540 1.576498 22 C 6.613598 6.176337 3.880156 2.616507 2.672592 23 C 8.507805 8.406015 6.081574 4.784515 4.870058 24 C 8.800158 8.378481 6.033409 4.829404 4.727091 25 C 10.200037 9.648558 7.311298 6.184450 5.969973 26 C 11.284426 10.870037 8.489013 7.328776 7.190624 27 C 12.577288 12.062449 9.693904 8.580506 8.369449 28 C 12.886572 12.165962 9.871614 8.846079 8.513294 29 C 11.959492 11.097368 8.888231 7.934192 7.521143 30 C 10.593843 9.792725 7.559986 6.563196 6.186578 31 C 14.286213 13.505091 11.233807 10.244271 9.875945 32 H 1.080321 3.136817 4.463654 4.876402 5.404400 33 H 3.152182 1.080358 2.873083 4.069466 4.440993 34 H 5.143179 5.496511 4.171193 2.767089 2.224958 35 H 7.355648 6.912076 6.324329 5.354475 3.798216 36 H 5.945229 4.882842 2.758699 2.182528 2.210378 37 H 9.280291 9.329210 7.024290 5.723889 5.842380 38 H 11.211069 10.983564 8.586120 7.380692 7.361909 39 H 13.430249 13.002571 10.608937 9.474839 9.309581 40 H 12.390257 11.378780 9.275674 8.418262 7.923423 41 H 9.917760 8.981335 6.849042 5.938962 5.478817 42 H 4.144754 2.665349 1.087123 2.177080 2.908142 43 H 3.900258 3.168006 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416465 1.453961 0.000000 19 C 2.755320 2.366587 1.344980 0.000000 20 C 2.442958 2.734733 2.359847 1.331720 0.000000 21 C 2.636092 3.732626 4.058228 3.631789 2.650238 22 C 3.090791 4.137311 4.655355 4.585748 3.876528 23 C 4.717300 5.573239 6.314634 6.618031 6.136128 24 C 4.828335 5.572104 6.005356 6.185078 5.775183 25 C 6.087092 6.656995 6.902144 7.105822 6.843734 26 C 7.162864 7.720471 8.079644 8.393217 8.150239 27 C 8.370641 8.825248 9.051603 9.365656 9.214140 28 C 8.646570 9.002923 9.003481 9.226722 9.159900 29 C 7.790545 8.120961 7.973733 8.082252 8.028693 30 C 6.477317 6.906769 6.855274 6.938408 6.787311 31 C 10.013374 10.298282 10.215707 10.443218 10.444312 32 H 5.561169 6.184696 6.860822 6.453634 5.634448 33 H 5.549178 6.153437 6.028697 4.910553 3.897434 34 H 1.082964 2.109905 3.401139 3.837984 3.432856 35 H 3.303329 2.191873 1.088474 2.162041 3.331266 36 H 3.478289 4.388273 4.375731 3.700081 2.727557 37 H 5.537134 6.335493 7.166595 7.576994 7.139973 38 H 7.215538 7.847110 8.389565 8.767502 8.461544 39 H 9.234940 9.690618 9.989174 10.361336 10.210509 40 H 8.286144 8.528739 8.200400 8.226036 8.248195 41 H 5.925114 6.329644 6.127187 6.074039 5.923705 42 H 4.313667 5.252707 5.269974 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098632 4.722052 3.021736 2.507080 1.401264 27 C 7.283861 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764838 2.422049 30 C 5.127726 4.132242 3.772893 2.485695 1.400650 31 C 8.831539 7.726902 6.621071 5.705511 4.230506 32 H 6.302917 7.329208 9.053113 9.467221 10.897086 33 H 5.004389 6.455936 8.790454 8.600220 9.774279 34 H 2.961720 3.061176 4.264144 4.677268 6.023745 35 H 4.871052 5.274406 6.687657 6.291435 7.003153 36 H 1.085495 2.131792 4.486836 3.912325 4.945771 37 H 4.931673 3.482992 1.080118 2.212502 2.944770 38 H 6.293839 4.840721 2.721577 2.734504 2.162378 39 H 8.228641 6.868902 5.067112 4.654258 3.406319 40 H 6.951830 6.156564 5.897186 4.634958 3.406515 41 H 4.471692 3.734287 4.039989 2.676528 2.147024 42 H 2.751396 4.143533 6.477890 6.199793 7.344972 43 H 3.084931 4.113282 6.090409 6.132871 7.408653 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721764 2.455600 1.438076 2.455693 3.722906 32 H 11.919750 13.240220 13.622332 12.748763 11.372893 33 H 11.053150 12.175992 12.160698 11.019293 9.770221 34 H 6.953204 8.232103 8.680464 7.967977 6.638302 35 H 8.128447 8.984291 8.856031 7.845283 6.853523 36 H 6.264980 7.329791 7.313126 6.227936 4.937244 37 H 2.911323 4.245370 5.282063 5.311280 4.313309 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150386 41 H 3.394210 3.874132 3.393863 2.147683 1.083428 42 H 8.604388 9.719739 9.744419 8.660274 7.392407 43 H 8.499658 9.715725 9.968813 9.065251 7.751021 31 32 33 34 35 31 C 0.000000 32 H 15.035602 0.000000 33 H 13.451343 4.168234 0.000000 34 H 10.077219 5.535114 6.123612 0.000000 35 H 9.982316 7.894430 7.019783 4.186019 0.000000 36 H 8.632468 6.869208 4.860581 3.972650 5.117553 37 H 6.624292 9.746871 9.768090 4.956043 7.481308 38 H 4.586826 11.772938 11.264009 6.845285 8.501767 39 H 2.673777 14.053721 13.154564 9.015622 9.904639 40 H 2.673985 13.224164 11.203553 8.584125 8.006845 41 H 4.600514 10.744648 8.888658 6.237827 6.164501 42 H 11.052904 5.194035 2.567930 4.798253 6.240314 43 H 11.330602 4.807532 3.518174 4.757831 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614236 2.249149 0.000000 39 H 8.328842 4.697407 2.460373 0.000000 40 H 6.550600 6.333411 4.958905 4.301268 0.000000 41 H 4.134837 4.787083 4.295933 4.958191 2.483075 42 H 2.486739 7.484863 8.832333 10.686567 8.928426 43 H 3.237852 6.969144 8.527044 10.583012 9.506632 41 42 43 41 H 0.000000 42 H 6.577361 0.000000 43 H 7.127007 1.780559 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): 0.3272179 0.0637438 0.0618389 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 2865.8982852319 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000030 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2168. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2412 1998. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2778 1246. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 Conv=0.96D-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 -0.000000238 -0.000000395 -0.000000990 2 9 0.000000087 0.000001556 0.000000345 3 9 0.000000296 0.000001531 0.000000763 4 8 -0.000000137 0.000001105 -0.000001138 5 1 -0.000000111 0.000001272 -0.000001097 6 7 -0.000000294 0.000002774 -0.000000078 7 7 -0.000000197 0.000001880 -0.000001097 8 7 -0.000000280 0.000002028 0.000000068 9 7 0.000000035 -0.000000872 0.000000115 10 7 0.000000570 -0.000003934 0.000000927 11 6 -0.000000371 0.000002316 -0.000000616 12 6 -0.000000210 0.000002083 -0.000000356 13 6 -0.000000148 0.000001029 -0.000000402 14 6 -0.000000181 0.000000583 -0.000000418 15 6 0.000000303 0.000000757 0.000000170 16 6 -0.000000336 0.000001152 0.000000075 17 6 -0.000000466 0.000001296 0.000000413 18 6 0.000000462 0.000001232 0.000001180 19 6 -0.000000229 0.000001257 0.000001140 20 6 -0.000000883 0.000001347 0.000000894 21 6 0.000000007 0.000000378 -0.000000180 22 6 -0.000000023 -0.000000069 -0.000000100 23 6 0.000000135 -0.000000675 -0.000001060 24 6 0.000000108 -0.000001091 -0.000000228 25 6 0.000000173 -0.000001762 -0.000000094 26 6 0.000000326 -0.000002022 -0.000000673 27 6 0.000000274 -0.000002818 -0.000000139 28 6 0.000000390 -0.000002938 0.000000373 29 6 0.000000428 -0.000002346 0.000000656 30 6 0.000000188 -0.000002095 0.000000476 31 6 0.000000227 -0.000003317 0.000001161 32 1 -0.000000322 0.000002968 -0.000001045 33 1 -0.000000276 0.000002079 0.000000435 34 1 -0.000000132 0.000000935 -0.000000440 35 1 -0.000000114 0.000001128 0.000001420 36 1 0.000000027 0.000000155 0.000000394 37 1 0.000000075 -0.000001057 -0.000001205 38 1 0.000000156 -0.000002052 -0.000000856 39 1 0.000000293 -0.000003060 -0.000000350 40 1 0.000000364 -0.000002510 0.000001348 41 1 0.000000217 -0.000001526 0.000000804 42 1 -0.000000104 0.000000929 0.000000156 43 1 -0.000000089 0.000000768 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003934 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000120 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 144 DE= 2.50D-11 DEPred=-1.76D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.86478646D-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= 4.26676815D-04 Quartic linear search produced a step of -0.74220. Iteration 1 RMS(Cart)= 0.00008415 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 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 -0.00000 0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 -0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 -0.00000 -0.00000 -0.00000 2.78304 R25 2.97915 0.00000 0.00000 -0.00000 0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 -0.00000 0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 0.00000 0.00000 0.00000 2.51659 R32 2.79248 0.00000 -0.00000 0.00000 0.00000 2.79248 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58539 -0.00000 -0.00000 0.00000 0.00000 2.58539 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 -0.00000 -0.00000 0.00000 0.00000 2.78759 R37 2.64801 -0.00000 -0.00000 0.00000 -0.00000 2.64801 R38 2.64685 -0.00000 -0.00000 0.00000 -0.00000 2.64685 R39 2.61856 0.00000 0.00000 -0.00000 0.00000 2.61856 R40 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 0.00000 -0.00000 0.00000 -0.00000 2.64585 R42 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R43 2.64368 0.00000 0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 0.00000 0.00000 0.00000 0.00000 2.71757 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 -0.00000 -0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 0.00000 0.00000 0.00000 0.00000 1.87034 A3 1.79467 0.00000 0.00000 -0.00000 0.00000 1.79467 A4 1.79475 0.00000 0.00000 0.00000 0.00000 1.79475 A5 1.91189 -0.00000 -0.00000 -0.00000 -0.00000 1.91189 A6 2.09725 -0.00000 -0.00000 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0.00000 3.13518 D94 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 0.00000 0.00001 0.00001 -0.00548 D96 3.13748 -0.00000 -0.00000 0.00001 0.00000 3.13749 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00357 D98 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D99 3.12956 -0.00000 -0.00000 0.00001 0.00001 3.12957 D100 -0.00786 -0.00000 -0.00000 0.00001 0.00001 -0.00785 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 -0.00000 0.00000 0.00001 0.00001 3.13612 D104 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00314 D105 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 0.00000 0.00000 -0.00088 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000487 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-8.208619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618193 5.312566 7.284453 2 9 0 -1.114013 7.942057 3.832663 3 9 0 3.890554 9.618395 3.870314 4 8 0 3.106256 5.627731 4.901544 5 1 0 3.255474 5.388008 3.965265 6 7 0 5.272885 7.439854 0.955605 7 7 0 4.363257 6.039345 2.465093 8 7 0 4.956397 7.080673 3.087577 9 7 0 2.048761 7.544107 8.478211 10 7 0 -0.372962 9.400924 15.457639 11 6 0 4.576201 6.301043 1.187993 12 6 0 5.490131 7.904740 2.173812 13 6 0 4.935434 7.172770 4.539285 14 6 0 3.532512 6.929909 5.061228 15 6 0 2.417079 8.010117 4.922028 16 6 0 1.059372 7.519435 4.584788 17 6 0 0.115814 8.375029 4.148280 18 6 0 0.349363 9.805942 4.257577 19 6 0 1.638360 10.186007 4.202721 20 6 0 2.662314 9.349258 4.360355 21 6 0 3.065481 7.582009 6.293760 22 6 0 2.282596 6.923115 7.359875 23 6 0 0.985173 5.532033 8.862359 24 6 0 1.313444 6.768392 9.347579 25 6 0 0.950704 7.317983 10.667572 26 6 0 0.329225 6.523640 11.640364 27 6 0 -0.014807 7.054661 12.873156 28 6 0 0.265956 8.398131 13.149927 29 6 0 0.891327 9.200878 12.189908 30 6 0 1.229648 8.659325 10.958798 31 6 0 -0.087960 8.953664 14.428281 32 1 0 4.216066 5.648215 0.406193 33 1 0 6.011097 8.813001 2.439951 34 1 0 0.827484 6.468476 4.705308 35 1 0 -0.477435 10.443444 4.565432 36 1 0 3.693271 8.374107 6.689688 37 1 0 0.411318 4.748202 9.334541 38 1 0 0.117107 5.478838 11.441227 39 1 0 -0.494994 6.436645 13.623280 40 1 0 1.106981 10.240084 12.411492 41 1 0 1.713669 9.271341 10.207149 42 1 0 5.320180 8.149300 4.822474 43 1 0 5.578087 6.392605 4.956255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127770 0.000000 3 F 5.946437 5.277993 0.000000 4 O 2.826997 4.930444 4.195706 0.000000 5 H 3.701808 5.062921 4.278844 0.977932 0.000000 6 N 7.611598 7.022972 3.892609 4.852680 4.163901 7 N 5.593730 5.957437 3.873976 2.772322 1.975333 8 N 5.646554 6.176327 2.861596 2.970613 2.555110 9 N 2.567143 5.634059 5.378437 4.193249 5.145056 10 N 9.353093 11.739570 12.348722 11.737678 12.702114 11 C 6.847899 6.485811 4.320854 4.050253 3.207989 12 C 6.915918 6.809398 2.893680 4.278803 3.812733 13 C 4.690457 6.138968 2.742330 2.421625 2.517367 14 C 3.350095 4.911620 2.962166 1.379441 1.911895 15 C 3.673696 3.695939 2.421526 2.480150 2.914405 16 C 3.531393 2.338355 3.596066 2.805104 3.122443 17 C 4.633724 1.341474 3.983953 4.130108 4.337425 18 C 5.564381 2.407506 3.567237 5.047039 5.296137 19 C 5.766099 3.570408 2.346285 4.839519 5.068751 20 C 5.092682 4.064396 1.349499 3.786784 4.024852 21 C 2.868184 4.863620 3.271192 2.399818 3.204937 22 C 1.743842 5.001642 4.693303 2.898245 3.850509 23 C 1.714255 5.959248 7.075316 4.494019 5.399680 24 C 2.543382 6.138757 6.690624 4.927729 5.886106 25 C 3.989077 7.167183 7.754826 6.383607 7.345590 26 C 4.701288 8.065670 9.090338 7.343450 8.292149 27 C 6.077433 9.150204 10.142767 8.678926 9.634469 28 C 6.764099 9.429937 10.036830 9.153045 10.117117 29 C 6.301650 8.686170 8.853548 8.413889 9.368666 30 C 4.985236 7.535849 7.631961 7.028695 7.982167 31 C 8.197733 10.693140 11.302261 10.584118 11.548469 32 H 7.360167 6.738854 5.279055 4.630365 3.695597 33 H 7.417536 7.312003 2.681660 4.964220 4.653022 34 H 2.934848 2.588892 4.472314 2.436834 2.758661 35 H 6.173381 2.683117 4.499247 6.012229 6.312863 36 H 3.746028 5.608853 3.088048 3.329358 4.065825 37 H 2.444978 6.542018 8.104420 5.261913 6.109640 38 H 4.422633 8.091560 9.417725 7.191984 8.108489 39 H 6.775681 9.925001 11.156922 9.470588 10.413593 40 H 7.129397 9.154782 9.004804 9.037157 9.974838 41 H 4.921703 7.099074 6.709303 6.585183 7.511228 42 H 5.273812 6.513180 2.260239 3.356489 3.552822 43 H 4.718871 6.960421 3.799046 2.588045 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185058 1.350431 0.000000 9 N 8.185074 6.616554 6.142317 0.000000 10 N 15.685355 14.231593 13.667629 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418374 12 C 1.321871 2.198724 1.341240 7.191560 14.597071 13 C 3.609427 2.431935 1.454778 4.897541 12.343184 14 C 4.488327 2.867605 2.438335 3.775517 11.377346 15 C 4.920705 3.702443 3.267601 3.605449 10.987163 16 C 5.561564 4.195167 4.197732 4.017243 11.127015 17 C 6.137027 5.131210 5.121688 4.814044 11.366308 18 C 6.382982 5.788921 5.479120 5.081103 11.230635 19 C 5.594183 5.257301 4.679318 5.042607 11.460146 20 C 4.696086 4.176212 3.468322 4.537814 11.505011 21 C 5.778298 4.326976 3.755864 2.409769 9.955301 22 C 7.086855 5.391576 5.042476 1.300379 8.874982 23 C 9.194618 7.252161 7.177536 2.308079 7.765987 24 C 9.303400 7.563166 7.249570 1.377761 6.863455 25 C 10.631011 8.975584 8.576609 2.459708 5.388457 26 C 11.808611 10.034618 9.740184 3.741306 4.831502 27 C 13.043622 11.336935 10.975933 4.879898 3.508957 28 C 13.217000 11.684067 11.179750 5.072738 2.596025 29 C 12.186419 10.799149 10.191786 4.226255 3.509489 30 C 10.858118 9.424799 8.850815 2.840417 4.833001 31 C 14.578863 13.092916 12.552498 6.477326 1.157949 32 H 2.151439 2.100885 3.128873 8.570245 16.176774 33 H 2.152620 3.226325 2.129030 7.332857 14.510757 34 H 5.896222 4.207661 4.476579 4.108929 11.209502 35 H 7.424189 6.873122 6.558873 5.486133 10.942482 36 H 6.020607 4.873110 4.030343 2.567514 9.719340 37 H 10.054172 8.029582 8.069865 3.351358 7.730151 38 H 11.848033 9.945599 9.786117 4.095862 5.635113 39 H 13.955101 12.176436 11.879962 5.845417 3.488081 40 H 12.507333 11.277428 10.570491 4.860652 3.489044 41 H 10.080348 8.798042 8.124200 2.466749 5.651412 42 H 3.931695 3.305277 2.069824 4.942960 12.127867 43 H 4.146695 2.794010 2.086120 5.117253 12.439615 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060383 3.622119 1.516442 0.000000 15 C 4.639586 4.124009 2.681371 1.558979 0.000000 16 C 5.038927 5.058942 3.891799 2.586688 1.482521 17 C 5.741060 5.744822 4.982675 3.820428 2.455131 18 C 6.290694 5.863800 5.295753 4.364615 2.818144 19 C 5.728214 4.914956 4.479238 3.863550 2.420394 20 C 4.797755 3.855406 3.152172 2.664905 1.472724 21 C 5.476496 4.791352 2.596610 1.470540 1.576498 22 C 6.613601 6.176336 3.880155 2.616508 2.672593 23 C 8.507806 8.406013 6.081575 4.784515 4.870057 24 C 8.800162 8.378481 6.033409 4.829405 4.727091 25 C 10.200040 9.648557 7.311297 6.184451 5.969973 26 C 11.284433 10.870051 8.489043 7.328788 7.190604 27 C 12.577294 12.062460 9.693928 8.580516 8.369432 28 C 12.886576 12.165958 9.871610 8.846079 8.513295 29 C 11.959493 11.097349 8.888197 7.934181 7.521164 30 C 10.593845 9.792707 7.559950 6.563185 6.186603 31 C 14.286218 13.505086 11.233802 10.244270 9.875947 32 H 1.080321 3.136817 4.463654 4.876406 5.404415 33 H 3.152183 1.080358 2.873084 4.069461 4.440979 34 H 5.143191 5.496508 4.171192 2.767087 2.224958 35 H 7.355665 6.912070 6.324329 5.354476 3.798217 36 H 5.945234 4.882843 2.758698 2.182529 2.210379 37 H 9.280291 9.329208 7.024289 5.723888 5.842382 38 H 11.211081 10.983596 8.586180 7.380717 7.361874 39 H 13.430256 13.002591 10.608978 9.474854 9.309553 40 H 12.390256 11.378749 9.275619 8.418244 7.923457 41 H 9.917758 8.981301 6.848974 5.938939 5.478866 42 H 4.144757 2.665353 1.087123 2.177080 2.908140 43 H 3.900251 3.168008 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755324 2.366591 1.344980 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636090 3.732626 4.058228 3.631793 2.650239 22 C 3.090790 4.137311 4.655356 4.585753 3.876529 23 C 4.717296 5.573235 6.314631 6.618032 6.136126 24 C 4.828332 5.572101 6.005355 6.185081 5.775182 25 C 6.087089 6.656993 6.902144 7.105824 6.843733 26 C 7.162812 7.720395 8.079570 8.393170 8.150212 27 C 8.370598 8.825185 9.051539 9.365614 9.214116 28 C 8.646572 9.002928 9.003487 9.226727 9.159899 29 C 7.790592 8.121035 7.973813 8.082307 8.028718 30 C 6.477372 6.906852 6.855362 6.938471 6.787340 31 C 10.013377 10.298289 10.215716 10.443224 10.444311 32 H 5.561190 6.184723 6.860849 6.453661 5.634470 33 H 5.549164 6.153419 6.028676 4.910533 3.897419 34 H 1.082964 2.109905 3.401139 3.837988 3.432855 35 H 3.303328 2.191871 1.088475 2.162041 3.331264 36 H 3.478288 4.388274 4.375733 3.700087 2.727560 37 H 5.537134 6.335495 7.166599 7.577000 7.139974 38 H 7.215445 7.846973 8.389434 8.767418 8.461500 39 H 9.234870 9.690513 9.989069 10.361267 10.210470 40 H 8.286223 8.528863 8.200536 8.226130 8.248238 41 H 5.925219 6.329803 6.127360 6.074162 5.923766 42 H 4.313665 5.252705 5.269971 4.253007 2.952576 43 H 4.671886 5.866792 6.283198 5.520794 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424020 0.000000 24 C 3.613505 2.216791 1.368131 0.000000 25 C 4.865411 3.587579 2.539606 1.475132 0.000000 26 C 6.098641 4.722058 3.021732 2.507081 1.401264 27 C 7.283867 5.974247 4.405093 3.778345 2.422013 28 C 7.450531 6.306125 5.207209 4.267450 2.792433 29 C 6.489395 5.518428 4.953969 3.764838 2.422049 30 C 5.127716 4.132236 3.772901 2.485695 1.400650 31 C 8.831538 7.726903 6.621076 5.705513 4.230508 32 H 6.302924 7.329213 9.053116 9.467228 10.897092 33 H 5.004382 6.455931 8.790449 8.600215 9.774273 34 H 2.961716 3.061172 4.264137 4.677263 6.023740 35 H 4.871055 5.274410 6.687657 6.291437 7.003156 36 H 1.085495 2.131791 4.486834 3.912325 4.945769 37 H 4.931672 3.482992 1.080118 2.212502 2.944772 38 H 6.293859 4.840735 2.721567 2.734508 2.162379 39 H 8.228652 6.868909 5.067109 4.654259 3.406319 40 H 6.951815 6.156556 5.897196 4.634958 3.406516 41 H 4.471672 3.734275 4.039998 2.676527 2.147024 42 H 2.751394 4.143531 6.477889 6.199792 7.344970 43 H 3.084930 4.113282 6.090410 6.132873 7.408654 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790261 2.427788 1.398974 0.000000 30 C 2.415874 2.790767 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455694 3.722907 32 H 11.919753 13.240224 13.622340 12.748774 11.372904 33 H 11.053165 12.176003 12.160688 11.019263 9.770191 34 H 6.953151 8.232060 8.680465 7.968019 6.638350 35 H 8.128359 8.984216 8.856042 7.845387 6.853637 36 H 6.265000 7.329806 7.313122 6.227910 4.937215 37 H 2.911312 4.245366 5.282071 5.311294 4.313323 38 H 1.084556 2.133317 3.385865 3.874729 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394208 3.874131 3.393863 2.147683 1.083428 42 H 8.604419 9.719763 9.744412 8.660233 7.392364 43 H 8.499709 9.715766 9.968808 9.065200 7.750966 31 32 33 34 35 31 C 0.000000 32 H 15.035610 0.000000 33 H 13.451332 4.168234 0.000000 34 H 10.077222 5.535133 6.123600 0.000000 35 H 9.982330 7.894456 7.019762 4.186018 0.000000 36 H 8.632463 6.869215 4.860577 3.972647 5.117558 37 H 6.624301 9.746873 9.768085 4.956040 7.481314 38 H 4.586825 11.772940 11.264046 6.845190 8.501608 39 H 2.673777 14.053722 13.154587 9.015553 9.904512 40 H 2.673985 13.224177 11.203506 8.584196 8.007021 41 H 4.600515 10.744662 8.888607 6.237919 6.164716 42 H 11.052895 5.194038 2.567934 4.798251 6.240313 43 H 11.330595 4.807523 3.518181 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560004 0.000000 38 H 6.614277 2.249114 0.000000 39 H 8.328867 4.697396 2.460370 0.000000 40 H 6.550557 6.333430 4.958904 4.301267 0.000000 41 H 4.134777 4.787102 4.295933 4.958190 2.483075 42 H 2.486736 7.484860 8.832396 10.686610 8.928360 43 H 3.237850 6.969143 8.527141 10.583080 9.506547 41 42 43 41 H 0.000000 42 H 6.577281 0.000000 43 H 7.126902 1.780559 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): 0.3272171 0.0637437 0.0618390 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 2865.8977037633 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000125 -0.000090 0.000060 Rot= 1.000000 0.000002 -0.000001 -0.000005 Ang= 0.00 deg. B after Tr= 0.000095 -0.000072 0.000048 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3150 2967. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2235 2143. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 5 cycles NFock= 5 Conv=0.21D-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 -0.000000006 -0.000001106 2 9 -0.000000314 0.000001407 0.000000279 3 9 -0.000000148 0.000001221 0.000000883 4 8 -0.000000272 0.000000638 -0.000000626 5 1 -0.000000241 0.000001402 -0.000001176 6 7 -0.000000387 0.000002452 -0.000000225 7 7 -0.000000326 0.000001959 -0.000000646 8 7 -0.000000137 0.000001409 -0.000000723 9 7 0.000000104 -0.000000592 0.000000184 10 7 0.000000452 -0.000003949 0.000001020 11 6 -0.000000152 0.000002932 -0.000000913 12 6 -0.000000353 0.000002461 0.000000158 13 6 -0.000000155 0.000001016 -0.000000208 14 6 0.000000159 0.000001283 -0.000000423 15 6 -0.000000561 0.000000783 0.000000231 16 6 0.000000011 0.000000942 -0.000000011 17 6 0.000000119 0.000001670 0.000000507 18 6 -0.000000270 0.000001326 0.000001058 19 6 -0.000000198 0.000000890 0.000001369 20 6 0.000000284 0.000001492 0.000000678 21 6 0.000000017 0.000000090 0.000000108 22 6 -0.000000105 -0.000000383 -0.000000582 23 6 -0.000000106 -0.000000964 -0.000000648 24 6 0.000000185 -0.000001114 -0.000000573 25 6 0.000000158 -0.000001732 -0.000000018 26 6 0.000000139 -0.000002238 -0.000000254 27 6 0.000000300 -0.000002890 -0.000000242 28 6 0.000000312 -0.000002814 0.000000550 29 6 0.000000307 -0.000002392 0.000000804 30 6 0.000000264 -0.000001722 0.000000543 31 6 0.000000496 -0.000003388 0.000000569 32 1 -0.000000370 0.000002959 -0.000000934 33 1 -0.000000139 0.000001945 0.000000311 34 1 -0.000000136 0.000001087 -0.000000455 35 1 -0.000000018 0.000001165 0.000001469 36 1 0.000000050 0.000000062 0.000000160 37 1 0.000000088 -0.000001106 -0.000001299 38 1 0.000000213 -0.000002038 -0.000000872 39 1 0.000000338 -0.000003081 -0.000000396 40 1 0.000000334 -0.000002513 0.000001255 41 1 0.000000169 -0.000001508 0.000000849 42 1 -0.000000058 0.000000935 0.000000044 43 1 -0.000000173 0.000000903 -0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003949 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000074 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 145 DE= 1.46D-11 DEPred=-8.21D-11 R=-1.77D-01 Trust test=-1.77D-01 RLast= 2.92D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-6.96121519D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.50013 0.49987 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 -0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 0.00000 0.00000 2.55195 R10 2.49617 0.00000 0.00000 -0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 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D91 0.00694 -0.00000 0.00000 -0.00000 0.00000 0.00695 D92 -3.12608 0.00000 0.00001 0.00000 0.00001 -3.12607 D93 3.13518 0.00000 -0.00000 0.00000 -0.00000 3.13518 D94 -0.00504 0.00000 -0.00000 0.00000 -0.00000 -0.00504 D95 -0.00548 -0.00000 -0.00000 0.00000 -0.00000 -0.00548 D96 3.13749 0.00000 -0.00000 -0.00000 -0.00000 3.13749 D97 -0.00357 0.00000 -0.00000 0.00000 -0.00000 -0.00357 D98 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12957 -0.00000 -0.00001 -0.00000 -0.00001 3.12957 D100 -0.00785 -0.00000 -0.00000 -0.00000 -0.00000 -0.00785 D101 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14059 D103 3.13612 -0.00000 -0.00000 -0.00000 -0.00000 3.13611 D104 -0.00314 -0.00000 -0.00000 0.00000 -0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.488533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618129 5.312592 7.284430 2 9 0 -1.114007 7.942087 3.832609 3 9 0 3.890568 9.618394 3.870318 4 8 0 3.106235 5.627737 4.901545 5 1 0 3.255467 5.388007 3.965270 6 7 0 5.272909 7.439833 0.955624 7 7 0 4.363281 6.039323 2.465110 8 7 0 4.956406 7.080659 3.087594 9 7 0 2.048744 7.544113 8.478210 10 7 0 -0.372905 9.400893 15.457673 11 6 0 4.576234 6.301017 1.188011 12 6 0 5.490140 7.904727 2.173829 13 6 0 4.935426 7.172763 4.539301 14 6 0 3.532497 6.929912 5.061230 15 6 0 2.417072 8.010126 4.922017 16 6 0 1.059366 7.519452 4.584761 17 6 0 0.115818 8.375052 4.148242 18 6 0 0.349374 9.805964 4.257542 19 6 0 1.638374 10.186020 4.202701 20 6 0 2.662321 9.349265 4.360346 21 6 0 3.065457 7.582017 6.293756 22 6 0 2.282563 6.923127 7.359866 23 6 0 0.985118 5.532055 8.862341 24 6 0 1.313417 6.768402 9.347573 25 6 0 0.950696 7.317985 10.667575 26 6 0 0.329291 6.523617 11.640394 27 6 0 -0.014725 7.054630 12.873193 28 6 0 0.265981 8.398115 13.149945 29 6 0 0.891279 9.200887 12.189898 30 6 0 1.229584 8.659343 10.958781 31 6 0 -0.087917 8.953640 14.428308 32 1 0 4.216113 5.648181 0.406211 33 1 0 6.011095 8.812994 2.439969 34 1 0 0.827471 6.468494 4.705275 35 1 0 -0.477423 10.443470 4.565388 36 1 0 3.693248 8.374112 6.689688 37 1 0 0.411246 4.748233 9.334516 38 1 0 0.117226 5.478800 11.441273 39 1 0 -0.494853 6.436594 13.623340 40 1 0 1.106889 10.240105 12.411468 41 1 0 1.713550 9.271376 10.207111 42 1 0 5.320174 8.149292 4.822490 43 1 0 5.578071 6.392597 4.956282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127757 0.000000 3 F 5.946434 5.277992 0.000000 4 O 2.826998 4.930445 4.195707 0.000000 5 H 3.701809 5.062927 4.278848 0.977932 0.000000 6 N 7.611594 7.022963 3.892613 4.852676 4.163896 7 N 5.593733 5.957454 3.873993 2.772324 1.975334 8 N 5.646556 6.176327 2.861602 2.970612 2.555108 9 N 2.567143 5.634091 5.378441 4.193247 5.145056 10 N 9.353091 11.739653 12.348737 11.737673 12.702113 11 C 6.847898 6.485820 4.320868 4.050252 3.207987 12 C 6.915914 6.809384 2.893675 4.278799 3.812729 13 C 4.690462 6.138968 2.742331 2.421626 2.517366 14 C 3.350097 4.911620 2.962165 1.379442 1.911895 15 C 3.673689 3.695939 2.421526 2.480150 2.914409 16 C 3.531382 2.338355 3.596066 2.805104 3.122449 17 C 4.633711 1.341474 3.983953 4.130109 4.337431 18 C 5.564367 2.407506 3.567237 5.047039 5.296144 19 C 5.766087 3.570407 2.346286 4.839519 5.068757 20 C 5.092675 4.064396 1.349499 3.786784 4.024857 21 C 2.868184 4.863622 3.271191 2.399818 3.204938 22 C 1.743842 5.001651 4.693303 2.898244 3.850509 23 C 1.714255 5.959261 7.075316 4.494018 5.399680 24 C 2.543381 6.138791 6.690627 4.927726 5.886105 25 C 3.989077 7.167235 7.754833 6.383603 7.345589 26 C 4.701287 8.065772 9.090348 7.343440 8.292144 27 C 6.077432 9.150310 10.142779 8.678917 9.634464 28 C 6.764098 9.430009 10.036842 9.153040 10.117116 29 C 6.301648 8.686198 8.853557 8.413890 9.368669 30 C 4.985234 7.535862 7.631968 7.028696 7.982170 31 C 8.197732 10.693219 11.302274 10.584113 11.548468 32 H 7.360166 6.738872 5.279073 4.630364 3.695596 33 H 7.417532 7.311977 2.681642 4.964216 4.653017 34 H 2.934841 2.588892 4.472314 2.436834 2.758664 35 H 6.173365 2.683118 4.499247 6.012229 6.312870 36 H 3.746030 5.608855 3.088045 3.329357 4.065825 37 H 2.444979 6.542025 8.104420 5.261913 6.109641 38 H 4.422632 8.091693 9.417734 7.191968 8.108478 39 H 6.775681 9.925134 11.156936 9.470575 10.413585 40 H 7.129394 9.154785 9.004812 9.037161 9.974844 41 H 4.921701 7.099041 6.709306 6.585190 7.511235 42 H 5.273818 6.513179 2.260236 3.356490 3.552821 43 H 4.718880 6.960422 3.799046 2.588046 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616559 6.142315 0.000000 10 N 15.685356 14.231595 13.667622 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815402 15.418381 12 C 1.321871 2.198724 1.341240 7.191555 14.597065 13 C 3.609427 2.431935 1.454778 4.897534 12.343167 14 C 4.488324 2.867610 2.438335 3.775516 11.377343 15 C 4.920703 3.702457 3.267603 3.605460 10.987186 16 C 5.561557 4.195182 4.197733 4.017265 11.127059 17 C 6.137021 5.131229 5.121691 4.814071 11.366373 18 C 6.382981 5.788942 5.479125 5.081128 11.230703 19 C 5.594184 5.257323 4.679323 5.042624 11.460195 20 C 4.696087 4.176231 3.468327 4.537825 11.505040 21 C 5.778297 4.326983 3.755865 2.409768 9.955301 22 C 7.086852 5.391580 5.042476 1.300380 8.874982 23 C 9.194615 7.252164 7.177535 2.308079 7.765985 24 C 9.303398 7.563169 7.249566 1.377761 6.863455 25 C 10.631010 8.975586 8.576605 2.459708 5.388457 26 C 11.808604 10.034613 9.740168 3.741301 4.831502 27 C 13.043616 11.336930 10.975918 4.879895 3.508957 28 C 13.217001 11.684069 11.179745 5.072738 2.596025 29 C 12.186424 10.799158 10.191790 4.226258 3.509489 30 C 10.858123 9.424808 8.850821 2.840421 4.833001 31 C 14.578864 13.092918 12.552492 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570252 16.176787 33 H 2.152620 3.226326 2.129031 7.332847 14.510745 34 H 5.896211 4.207670 4.476577 4.108954 11.209546 35 H 7.424187 6.873144 6.558877 5.486161 10.942566 36 H 6.020606 4.873115 4.030344 2.567509 9.719333 37 H 10.054169 8.029585 8.069866 3.351358 7.730147 38 H 11.848019 9.945585 9.786090 4.095854 5.635114 39 H 13.955092 12.176428 11.879941 5.845412 3.488081 40 H 12.507343 11.277442 10.570502 4.860657 3.489045 41 H 10.080358 8.798059 8.124216 2.466758 5.651413 42 H 3.931695 3.305277 2.069824 4.942953 12.127851 43 H 4.146697 2.794003 2.086119 5.117237 12.439581 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537506 0.000000 14 C 4.060385 3.622114 1.516442 0.000000 15 C 4.639595 4.124002 2.681372 1.558979 0.000000 16 C 5.038934 5.058931 3.891799 2.586688 1.482521 17 C 5.741072 5.744810 4.982675 3.820428 2.455131 18 C 6.290710 5.863790 5.295754 4.364615 2.818144 19 C 5.728231 4.914949 4.479238 3.863550 2.420393 20 C 4.797770 3.855399 3.152173 2.664905 1.472724 21 C 5.476499 4.791348 2.596610 1.470540 1.576499 22 C 6.613604 6.176331 3.880153 2.616507 2.672596 23 C 8.507806 8.406009 6.081573 4.784516 4.870060 24 C 8.800164 8.378475 6.033402 4.829404 4.727101 25 C 10.200044 9.648551 7.311286 6.184448 5.969988 26 C 11.284431 10.870035 8.489016 7.328779 7.190628 27 C 12.577294 12.062445 9.693901 8.580508 8.369457 28 C 12.886581 12.165952 9.871595 8.846076 8.513315 29 C 11.959502 11.097351 8.888198 7.934185 7.521174 30 C 10.593853 9.792709 7.559954 6.563189 6.186609 31 C 14.286224 13.505080 11.233786 10.244268 9.875969 32 H 1.080321 3.136817 4.463653 4.876409 5.404427 33 H 3.152183 1.080358 2.873085 4.069454 4.440964 34 H 5.143192 5.496496 4.171192 2.767088 2.224958 35 H 7.355682 6.912061 6.324330 5.354476 3.798217 36 H 5.945237 4.882839 2.758697 2.182529 2.210378 37 H 9.280292 9.329204 7.024290 5.723889 5.842382 38 H 11.211074 10.983571 8.586139 7.380701 7.361902 39 H 13.430254 13.002571 10.608942 9.474843 9.309583 40 H 12.390269 11.378758 9.275629 8.418252 7.923463 41 H 9.917771 8.981313 6.848995 5.938950 5.478861 42 H 4.144757 2.665353 1.087123 2.177080 2.908140 43 H 3.900248 3.168014 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366590 1.344980 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636092 3.732627 4.058228 3.631792 2.650238 22 C 3.090797 4.137318 4.655360 4.585754 3.876530 23 C 4.717304 5.573244 6.314637 6.618034 6.136128 24 C 4.828354 5.572128 6.005379 6.185097 5.775191 25 C 6.087120 6.657035 6.902184 7.105851 6.843749 26 C 7.162866 7.720474 8.079647 8.393222 8.150240 27 C 8.370654 8.825267 9.051622 9.365670 9.214147 28 C 8.646611 9.002985 9.003545 9.226768 9.159923 29 C 7.790610 8.121058 7.973836 8.082324 8.028730 30 C 6.477381 6.906862 6.855371 6.938478 6.787347 31 C 10.013420 10.298351 10.215780 10.443270 10.444338 32 H 5.561203 6.184742 6.860873 6.453686 5.634490 33 H 5.549145 6.153396 6.028653 4.910511 3.897400 34 H 1.082964 2.109905 3.401139 3.837987 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331264 36 H 3.478290 4.388275 4.375732 3.700084 2.727558 37 H 5.537137 6.335498 7.166598 7.576998 7.139973 38 H 7.215514 7.847074 8.389530 8.767481 8.461533 39 H 9.234939 9.690615 9.989171 10.361336 10.210508 40 H 8.286227 8.528866 8.200538 8.226133 8.248245 41 H 5.925203 6.329774 6.127327 6.074140 5.923758 42 H 4.313665 5.252704 5.269970 4.253005 2.952575 43 H 4.671886 5.866793 6.283199 5.520793 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424020 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098635 4.722054 3.021734 2.507080 1.401264 27 C 7.283863 5.974245 4.405094 3.778344 2.422013 28 C 7.450531 6.306124 5.207207 4.267449 2.792432 29 C 6.489399 5.518431 4.953965 3.764838 2.422049 30 C 5.127721 4.132239 3.772896 2.485695 1.400650 31 C 8.831538 7.726903 6.621074 5.705512 4.230508 32 H 6.302929 7.329217 9.053119 9.467233 10.897100 33 H 5.004374 6.455923 8.790442 8.600206 9.774262 34 H 2.961720 3.061182 4.264149 4.677287 6.023773 35 H 4.871055 5.274414 6.687662 6.291465 7.003204 36 H 1.085495 2.131790 4.486834 3.912321 4.945764 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293848 4.840728 2.721573 2.734506 2.162378 39 H 8.228646 6.868905 5.067111 4.654258 3.406319 40 H 6.951822 6.156560 5.897191 4.634958 3.406515 41 H 4.471683 3.734281 4.039993 2.676527 2.147024 42 H 2.751395 4.143530 6.477888 6.199785 7.344959 43 H 3.084928 4.113278 6.090406 6.132857 7.408631 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790767 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455694 3.722907 32 H 11.919758 13.240232 13.622351 12.748786 11.372915 33 H 11.053143 12.175982 12.160677 11.019261 9.770190 34 H 6.953207 8.232116 8.680504 7.968038 6.638362 35 H 8.128452 8.984317 8.856113 7.845414 6.853646 36 H 6.264984 7.329791 7.313115 6.227914 4.937221 37 H 2.911318 4.245368 5.282067 5.311287 4.313315 38 H 1.084556 2.133318 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393864 2.147683 1.083428 42 H 8.604391 9.719735 9.744398 8.660235 7.392371 43 H 8.499659 9.715716 9.968777 9.065193 7.750966 31 32 33 34 35 31 C 0.000000 32 H 15.035622 0.000000 33 H 13.451320 4.168234 0.000000 34 H 10.077264 5.535139 6.123582 0.000000 35 H 9.982409 7.894481 7.019739 4.186019 0.000000 36 H 8.632456 6.869219 4.860571 3.972651 5.117557 37 H 6.624297 9.746874 9.768080 4.956048 7.481312 38 H 4.586826 11.772942 11.264014 6.845261 8.501726 39 H 2.673778 14.053729 13.154559 9.015622 9.904638 40 H 2.673985 13.224192 11.203512 8.584203 8.007020 41 H 4.600515 10.744674 8.888617 6.237908 6.164674 42 H 11.052880 5.194039 2.567933 4.798251 6.240312 43 H 11.330562 4.807518 3.518190 4.757832 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560005 0.000000 38 H 6.614252 2.249133 0.000000 39 H 8.328847 4.697402 2.460372 0.000000 40 H 6.550569 6.333420 4.958905 4.301268 0.000000 41 H 4.134798 4.787091 4.295933 4.958190 2.483075 42 H 2.486737 7.484862 8.832354 10.686573 8.928374 43 H 3.237847 6.969143 8.527072 10.583017 9.506555 41 42 43 41 H 0.000000 42 H 6.577306 0.000000 43 H 7.126928 1.780559 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): 0.3272158 0.0637436 0.0618389 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 2865.8966774537 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000089 0.000059 -0.000040 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1794. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2303 1640. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1794. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1771 1309. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000098 0.000000002 -0.000001081 2 9 -0.000000296 0.000001426 0.000000312 3 9 -0.000000322 0.000001261 0.000000923 4 8 -0.000000161 0.000000737 -0.000000803 5 1 -0.000000257 0.000001412 -0.000001075 6 7 -0.000000333 0.000002612 -0.000000336 7 7 -0.000000266 0.000002085 -0.000000638 8 7 -0.000000197 0.000001504 -0.000000710 9 7 0.000000100 -0.000000638 -0.000000045 10 7 0.000000447 -0.000003921 0.000001011 11 6 -0.000000208 0.000002838 -0.000000841 12 6 -0.000000304 0.000002187 0.000000215 13 6 -0.000000122 0.000001051 -0.000000267 14 6 0.000000003 0.000001013 -0.000000339 15 6 -0.000000391 0.000001012 0.000000197 16 6 -0.000000010 0.000001045 -0.000000012 17 6 0.000000096 0.000001462 0.000000502 18 6 -0.000000401 0.000001263 0.000001056 19 6 0.000000003 0.000001144 0.000001292 20 6 0.000000350 0.000001200 0.000000721 21 6 -0.000000063 0.000000189 0.000000076 22 6 0.000000022 -0.000000341 -0.000000486 23 6 0.000000003 -0.000000992 -0.000000733 24 6 0.000000121 -0.000001131 -0.000000450 25 6 0.000000182 -0.000001673 -0.000000044 26 6 0.000000166 -0.000002234 -0.000000221 27 6 0.000000298 -0.000002679 -0.000000139 28 6 0.000000325 -0.000002854 0.000000494 29 6 0.000000248 -0.000002460 0.000000938 30 6 0.000000235 -0.000001746 0.000000565 31 6 0.000000505 -0.000003482 0.000000505 32 1 -0.000000392 0.000002970 -0.000000978 33 1 -0.000000179 0.000001939 0.000000324 34 1 -0.000000139 0.000001107 -0.000000449 35 1 -0.000000032 0.000001167 0.000001492 36 1 0.000000002 0.000000036 0.000000195 37 1 0.000000051 -0.000001114 -0.000001264 38 1 0.000000180 -0.000002063 -0.000000896 39 1 0.000000319 -0.000003054 -0.000000437 40 1 0.000000346 -0.000002552 0.000001259 41 1 0.000000213 -0.000001515 0.000000824 42 1 -0.000000086 0.000000901 0.000000056 43 1 -0.000000154 0.000000886 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003921 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000062 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 146 DE= -1.82D-11 DEPred=-1.49D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-4.45092666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81828 0.18172 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55195 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 -0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 -0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 0.00000 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0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 0.00000 0.00061 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 0.000023 0.000004 NO Predicted change in Energy=-1.050999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618170 5.312575 7.284445 2 9 0 -1.114005 7.942090 3.832647 3 9 0 3.890573 9.618386 3.870315 4 8 0 3.106243 5.627730 4.901546 5 1 0 3.255456 5.388008 3.965267 6 7 0 5.272888 7.439845 0.955611 7 7 0 4.363252 6.039337 2.465094 8 7 0 4.956399 7.080658 3.087581 9 7 0 2.048756 7.544108 8.478211 10 7 0 -0.372954 9.400911 15.457647 11 6 0 4.576198 6.301038 1.187995 12 6 0 5.490138 7.904726 2.173819 13 6 0 4.935433 7.172756 4.539289 14 6 0 3.532508 6.929906 5.061230 15 6 0 2.417083 8.010121 4.922028 16 6 0 1.059374 7.519450 4.584781 17 6 0 0.115824 8.375053 4.148271 18 6 0 0.349382 9.805964 4.257572 19 6 0 1.638383 10.186015 4.202722 20 6 0 2.662331 9.349261 4.360356 21 6 0 3.065478 7.582008 6.293760 22 6 0 2.282587 6.923117 7.359873 23 6 0 0.985151 5.532042 8.862352 24 6 0 1.313433 6.768395 9.347576 25 6 0 0.950699 7.317984 10.667572 26 6 0 0.329286 6.523620 11.640389 27 6 0 -0.014743 7.054637 12.873182 28 6 0 0.265957 8.398125 13.149930 29 6 0 0.891263 9.200893 12.189886 30 6 0 1.229582 8.659344 10.958775 31 6 0 -0.087954 8.953654 14.428286 32 1 0 4.216058 5.648214 0.406194 33 1 0 6.011112 8.812981 2.439960 34 1 0 0.827477 6.468493 4.705296 35 1 0 -0.477410 10.443472 4.565428 36 1 0 3.693273 8.374101 6.689690 37 1 0 0.411285 4.748216 9.334529 38 1 0 0.117223 5.478802 11.441270 39 1 0 -0.494878 6.436605 13.623327 40 1 0 1.106870 10.240112 12.411453 41 1 0 1.713554 9.271375 10.207107 42 1 0 5.320186 8.149283 4.822478 43 1 0 5.578079 6.392587 4.956262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127771 0.000000 3 F 5.946436 5.277991 0.000000 4 O 2.826992 4.930446 4.195706 0.000000 5 H 3.701801 5.062915 4.278842 0.977932 0.000000 6 N 7.611595 7.022962 3.892601 4.852682 4.163904 7 N 5.593728 5.957434 3.873973 2.772326 1.975338 8 N 5.646553 6.176326 2.861594 2.970615 2.555114 9 N 2.567143 5.634068 5.378441 4.193246 5.145052 10 N 9.353090 11.739589 12.348733 11.737672 12.702108 11 C 6.847896 6.485803 4.320847 4.050256 3.207994 12 C 6.915914 6.809391 2.893672 4.278804 3.812737 13 C 4.690456 6.138967 2.742329 2.421626 2.517370 14 C 3.350094 4.911621 2.962164 1.379442 1.911895 15 C 3.673694 3.695939 2.421527 2.480150 2.914402 16 C 3.531393 2.338355 3.596065 2.805105 3.122438 17 C 4.633724 1.341475 3.983951 4.130110 4.337420 18 C 5.564380 2.407507 3.567238 5.047041 5.296135 19 C 5.766094 3.570406 2.346286 4.839518 5.068746 20 C 5.092681 4.064397 1.349499 3.786784 4.024850 21 C 2.868184 4.863622 3.271194 2.399817 3.204935 22 C 1.743841 5.001646 4.693305 2.898241 3.850504 23 C 1.714255 5.959255 7.075318 4.494015 5.399673 24 C 2.543381 6.138767 6.690627 4.927723 5.886100 25 C 3.989077 7.167197 7.754832 6.383602 7.345584 26 C 4.701287 8.065729 9.090346 7.343439 8.292140 27 C 6.077432 9.150259 10.142777 8.678917 9.634460 28 C 6.764097 9.429954 10.036839 9.153040 10.117111 29 C 6.301648 8.686147 8.853555 8.413889 9.368664 30 C 4.985234 7.535818 7.631966 7.028695 7.982165 31 C 8.197731 10.693158 11.302270 10.584112 11.548463 32 H 7.360164 6.738844 5.279047 4.630368 3.695601 33 H 7.417534 7.311998 2.681656 4.964222 4.653025 34 H 2.934851 2.588891 4.472313 2.436836 2.758654 35 H 6.173379 2.683120 4.499247 6.012230 6.312860 36 H 3.746028 5.608855 3.088049 3.329357 4.065824 37 H 2.444979 6.542022 8.104421 5.261908 6.109633 38 H 4.422632 8.091653 9.417733 7.191968 8.108475 39 H 6.775681 9.925080 11.156933 9.470576 10.413582 40 H 7.129395 9.154732 9.004809 9.037160 9.974839 41 H 4.921702 7.099003 6.709305 6.585188 7.511230 42 H 5.273814 6.513180 2.260237 3.356490 3.552825 43 H 4.718870 6.960421 3.799045 2.588044 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616555 6.142318 0.000000 10 N 15.685355 14.231593 13.667630 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418374 12 C 1.321871 2.198724 1.341240 7.191559 14.597072 13 C 3.609427 2.431936 1.454778 4.897541 12.343183 14 C 4.488326 2.867606 2.438336 3.775517 11.377345 15 C 4.920702 3.702444 3.267603 3.605450 10.987168 16 C 5.561557 4.195166 4.197732 4.017248 11.127024 17 C 6.137019 5.131208 5.121688 4.814050 11.366322 18 C 6.382976 5.788921 5.479122 5.081108 11.230651 19 C 5.594177 5.257300 4.679318 5.042607 11.460157 20 C 4.696080 4.176212 3.468323 4.537817 11.505020 21 C 5.778297 4.326978 3.755865 2.409768 9.955302 22 C 7.086853 5.391576 5.042477 1.300380 8.874982 23 C 9.194616 7.252160 7.177536 2.308080 7.765984 24 C 9.303398 7.563165 7.249569 1.377761 6.863454 25 C 10.631010 8.975583 8.576610 2.459708 5.388456 26 C 11.808605 10.034612 9.740175 3.741302 4.831501 27 C 13.043617 11.336929 10.975925 4.879896 3.508956 28 C 13.217000 11.684067 11.179751 5.072738 2.596025 29 C 12.186422 10.799154 10.191796 4.226259 3.509489 30 C 10.858121 9.424804 8.850826 2.840421 4.833000 31 C 14.578863 13.092916 12.552499 6.477326 1.157949 32 H 2.151439 2.100884 3.128872 8.570244 16.176773 33 H 2.152619 3.226325 2.129031 7.332856 14.510759 34 H 5.896214 4.207658 4.476578 4.108936 11.209512 35 H 7.424183 6.873123 6.558875 5.486137 10.942498 36 H 6.020605 4.873110 4.030344 2.567515 9.719342 37 H 10.054169 8.029581 8.069865 3.351359 7.730147 38 H 11.848022 9.945586 9.786097 4.095855 5.635113 39 H 13.955094 12.176428 11.879949 5.845413 3.488080 40 H 12.507339 11.277437 10.570508 4.860657 3.489045 41 H 10.080355 8.798053 8.124220 2.466758 5.651412 42 H 3.931692 3.305277 2.069823 4.942962 12.127870 43 H 4.146698 2.794012 2.086120 5.117250 12.439610 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060383 3.622117 1.516442 0.000000 15 C 4.639585 4.124007 2.681372 1.558979 0.000000 16 C 5.038921 5.058937 3.891799 2.586689 1.482521 17 C 5.741054 5.744817 4.982674 3.820428 2.455131 18 C 6.290690 5.863796 5.295755 4.364616 2.818145 19 C 5.728209 4.914951 4.479235 3.863547 2.420391 20 C 4.797751 3.855401 3.152171 2.664903 1.472724 21 C 5.476495 4.791351 2.596611 1.470540 1.576498 22 C 6.613600 6.176333 3.880155 2.616507 2.672593 23 C 8.507804 8.406011 6.081574 4.784515 4.870058 24 C 8.800160 8.378478 6.033408 4.829404 4.727092 25 C 10.200039 9.648555 7.311296 6.184450 5.969976 26 C 11.284429 10.870041 8.489027 7.328781 7.190615 27 C 12.577291 12.062452 9.693914 8.580510 8.369443 28 C 12.886576 12.165958 9.871609 8.846078 8.513299 29 C 11.959495 11.097356 8.888211 7.934186 7.521159 30 C 10.593846 9.792714 7.559965 6.563190 6.186595 31 C 14.286217 13.505086 11.233801 10.244270 9.875951 32 H 1.080321 3.136817 4.463654 4.876406 5.404413 33 H 3.152182 1.080358 2.873083 4.069460 4.440979 34 H 5.143185 5.496503 4.171192 2.767089 2.224958 35 H 7.355662 6.912066 6.324329 5.354476 3.798217 36 H 5.945233 4.882840 2.758698 2.182528 2.210378 37 H 9.280289 9.329205 7.024289 5.723888 5.842381 38 H 11.211074 10.983577 8.586149 7.380703 7.361891 39 H 13.430252 13.002578 10.608956 9.474845 9.309569 40 H 12.390261 11.378762 9.275642 8.418253 7.923447 41 H 9.917763 8.981316 6.849005 5.938950 5.478848 42 H 4.144755 2.665350 1.087123 2.177080 2.908141 43 H 3.900254 3.168010 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416465 1.453961 0.000000 19 C 2.755320 2.366588 1.344980 0.000000 20 C 2.442958 2.734732 2.359847 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631790 2.650238 22 C 3.090792 4.137313 4.655358 4.585750 3.876529 23 C 4.717300 5.573240 6.314635 6.618031 6.136128 24 C 4.828338 5.572108 6.005361 6.185083 5.775185 25 C 6.087097 6.657004 6.902154 7.105829 6.843738 26 C 7.162842 7.720440 8.079615 8.393198 8.150229 27 C 8.370626 8.825226 9.051581 9.365642 9.214132 28 C 8.646581 9.002940 9.003499 9.226735 9.159906 29 C 7.790581 8.121016 7.973792 8.082293 8.028714 30 C 6.477355 6.906826 6.855335 6.938451 6.787333 31 C 10.013386 10.298302 10.215729 10.443233 10.444319 32 H 5.561184 6.184716 6.860844 6.453656 5.634466 33 H 5.549161 6.153416 6.028674 4.910530 3.897415 34 H 1.082964 2.109905 3.401139 3.837984 3.432856 35 H 3.303329 2.191873 1.088475 2.162041 3.331266 36 H 3.478289 4.388274 4.375733 3.700083 2.727558 37 H 5.537135 6.335496 7.166599 7.576997 7.139973 38 H 7.215493 7.847044 8.389502 8.767460 8.461523 39 H 9.234910 9.690574 9.989130 10.361307 10.210493 40 H 8.286197 8.528822 8.200491 8.226099 8.248227 41 H 5.925179 6.329742 6.127293 6.074114 5.923744 42 H 4.313665 5.252705 5.269972 4.253005 2.952574 43 H 4.671886 5.866792 6.283199 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613505 2.216791 1.368131 0.000000 25 C 4.865411 3.587579 2.539606 1.475132 0.000000 26 C 6.098637 4.722055 3.021733 2.507080 1.401264 27 C 7.283864 5.974245 4.405093 3.778345 2.422013 28 C 7.450532 6.306124 5.207206 4.267449 2.792432 29 C 6.489399 5.518431 4.953965 3.764838 2.422049 30 C 5.127721 4.132239 3.772897 2.485695 1.400650 31 C 8.831538 7.726902 6.621073 5.705512 4.230507 32 H 6.302923 7.329211 9.053114 9.467225 10.897091 33 H 5.004381 6.455930 8.790448 8.600214 9.774272 34 H 2.961720 3.061177 4.264143 4.677270 6.023749 35 H 4.871054 5.274410 6.687660 6.291443 7.003166 36 H 1.085495 2.131792 4.486835 3.912325 4.945770 37 H 4.931672 3.482992 1.080118 2.212502 2.944772 38 H 6.293849 4.840728 2.721571 2.734506 2.162378 39 H 8.228647 6.868906 5.067110 4.654259 3.406319 40 H 6.951822 6.156560 5.897191 4.634958 3.406515 41 H 4.471683 3.734282 4.039994 2.676528 2.147024 42 H 2.751396 4.143533 6.477891 6.199793 7.344971 43 H 3.084929 4.113281 6.090408 6.132868 7.408648 26 27 28 29 30 26 C 0.000000 27 C 1.385682 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919751 13.240223 13.622339 12.748773 11.372902 33 H 11.053154 12.175994 12.160689 11.019274 9.770202 34 H 6.953182 8.232088 8.680474 7.968010 6.638337 35 H 8.128411 8.984266 8.856055 7.845358 6.853599 36 H 6.264991 7.329799 7.313123 6.227921 4.937228 37 H 2.911318 4.245368 5.282068 5.311288 4.313318 38 H 1.084556 2.133318 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604404 9.719751 9.744414 8.660251 7.392384 43 H 8.499680 9.715740 9.968802 9.065217 7.750985 31 32 33 34 35 31 C 0.000000 32 H 15.035609 0.000000 33 H 13.451333 4.168234 0.000000 34 H 10.077231 5.535126 6.123597 0.000000 35 H 9.982345 7.894452 7.019760 4.186019 0.000000 36 H 8.632464 6.869213 4.860576 3.972650 5.117556 37 H 6.624298 9.746869 9.768084 4.956043 7.481313 38 H 4.586825 11.772937 11.264025 6.845239 8.501690 39 H 2.673777 14.053722 13.154572 9.015593 9.904586 40 H 2.673985 13.224176 11.203525 8.584174 8.006960 41 H 4.600514 10.744660 8.888628 6.237885 6.164631 42 H 11.052898 5.194036 2.567931 4.798252 6.240313 43 H 11.330589 4.807527 3.518182 4.757832 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614258 2.249130 0.000000 39 H 8.328855 4.697401 2.460372 0.000000 40 H 6.550577 6.333422 4.958905 4.301268 0.000000 41 H 4.134805 4.787094 4.295933 4.958190 2.483074 42 H 2.486739 7.484863 8.832366 10.686589 8.928390 43 H 3.237849 6.969142 8.527091 10.583041 9.506579 41 42 43 41 H 0.000000 42 H 6.577318 0.000000 43 H 7.126946 1.780559 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): 0.3272172 0.0637437 0.0618390 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 2865.8977746891 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000037 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1794. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1794 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1794. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3152 486. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000148 -0.000000261 -0.000000997 2 9 -0.000000113 0.000001523 0.000000316 3 9 0.000000011 0.000001502 0.000000830 4 8 -0.000000075 0.000001090 -0.000001174 5 1 -0.000000166 0.000001264 -0.000001062 6 7 -0.000000269 0.000002802 -0.000000257 7 7 -0.000000167 0.000002065 -0.000001046 8 7 -0.000000307 0.000001892 -0.000000080 9 7 0.000000085 -0.000000840 0.000000028 10 7 0.000000514 -0.000003894 0.000001008 11 6 -0.000000463 0.000002243 -0.000000570 12 6 -0.000000157 0.000002068 -0.000000060 13 6 -0.000000169 0.000001036 -0.000000358 14 6 -0.000000185 0.000000845 -0.000000382 15 6 0.000000039 0.000000722 0.000000032 16 6 -0.000000149 0.000001222 0.000000100 17 6 -0.000000182 0.000001113 0.000000490 18 6 0.000000107 0.000001223 0.000001183 19 6 -0.000000069 0.000001512 0.000001108 20 6 -0.000000405 0.000000999 0.000000910 21 6 -0.000000027 0.000000333 -0.000000089 22 6 0.000000042 -0.000000144 -0.000000239 23 6 0.000000129 -0.000000733 -0.000001056 24 6 0.000000061 -0.000001095 -0.000000141 25 6 0.000000198 -0.000001739 -0.000000098 26 6 0.000000306 -0.000002062 -0.000000564 27 6 0.000000346 -0.000002528 -0.000000046 28 6 0.000000324 -0.000002844 0.000000558 29 6 0.000000245 -0.000002492 0.000000887 30 6 0.000000171 -0.000002012 0.000000528 31 6 0.000000398 -0.000003546 0.000000613 32 1 -0.000000336 0.000002973 -0.000001072 33 1 -0.000000252 0.000002074 0.000000409 34 1 -0.000000137 0.000001059 -0.000000466 35 1 -0.000000101 0.000001160 0.000001447 36 1 -0.000000012 0.000000114 0.000000360 37 1 0.000000044 -0.000001086 -0.000001189 38 1 0.000000190 -0.000002090 -0.000000869 39 1 0.000000335 -0.000003071 -0.000000401 40 1 0.000000333 -0.000002548 0.000001282 41 1 0.000000205 -0.000001511 0.000000760 42 1 -0.000000114 0.000000877 0.000000134 43 1 -0.000000081 0.000000789 -0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003894 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000072 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 147 DE= -6.37D-12 DEPred=-1.05D-11 R= 6.06D-01 Trust test= 6.06D-01 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-9.25472649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.26084 0.73916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 -0.00000 2.74913 R13 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-0.00000 -0.00089 D109 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.597792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618148 5.312585 7.284437 2 9 0 -1.114005 7.942091 3.832625 3 9 0 3.890573 9.618389 3.870317 4 8 0 3.106237 5.627733 4.901546 5 1 0 3.255459 5.388008 3.965269 6 7 0 5.272900 7.439838 0.955618 7 7 0 4.363265 6.039330 2.465102 8 7 0 4.956403 7.080658 3.087587 9 7 0 2.048749 7.544111 8.478210 10 7 0 -0.372928 9.400900 15.457661 11 6 0 4.576215 6.301028 1.188003 12 6 0 5.490140 7.904725 2.173825 13 6 0 4.935429 7.172758 4.539296 14 6 0 3.532502 6.929908 5.061230 15 6 0 2.417078 8.010124 4.922023 16 6 0 1.059370 7.519452 4.584770 17 6 0 0.115822 8.375054 4.148255 18 6 0 0.349380 9.805966 4.257555 19 6 0 1.638381 10.186018 4.202710 20 6 0 2.662328 9.349263 4.360351 21 6 0 3.065467 7.582012 6.293758 22 6 0 2.282574 6.923123 7.359869 23 6 0 0.985132 5.532049 8.862346 24 6 0 1.313424 6.768399 9.347574 25 6 0 0.950697 7.317985 10.667573 26 6 0 0.329294 6.523616 11.640394 27 6 0 -0.014728 7.054631 12.873191 28 6 0 0.265969 8.398119 13.149938 29 6 0 0.891265 9.200892 12.189891 30 6 0 1.229577 8.659345 10.958776 31 6 0 -0.087935 8.953646 14.428298 32 1 0 4.216084 5.648199 0.406202 33 1 0 6.011106 8.812985 2.439966 34 1 0 0.827473 6.468495 4.705285 35 1 0 -0.477414 10.443474 4.565405 36 1 0 3.693261 8.374106 6.689689 37 1 0 0.411262 4.748226 9.334521 38 1 0 0.117236 5.478798 11.441276 39 1 0 -0.494854 6.436596 13.623338 40 1 0 1.106869 10.240111 12.411457 41 1 0 1.713541 9.271379 10.207106 42 1 0 5.320181 8.149286 4.822485 43 1 0 5.578074 6.392590 4.956272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127764 0.000000 3 F 5.946434 5.277992 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701804 5.062920 4.278845 0.977932 0.000000 6 N 7.611594 7.022961 3.892606 4.852680 4.163901 7 N 5.593730 5.957442 3.873982 2.772326 1.975337 8 N 5.646554 6.176326 2.861598 2.970614 2.555112 9 N 2.567143 5.634081 5.378441 4.193246 5.145053 10 N 9.353090 11.739624 12.348736 11.737672 12.702109 11 C 6.847897 6.485810 4.320857 4.050255 3.207991 12 C 6.915914 6.809387 2.893673 4.278802 3.812733 13 C 4.690459 6.138967 2.742329 2.421626 2.517368 14 C 3.350095 4.911620 2.962164 1.379442 1.911895 15 C 3.673691 3.695939 2.421526 2.480150 2.914405 16 C 3.531388 2.338355 3.596065 2.805105 3.122442 17 C 4.633718 1.341475 3.983952 4.130109 4.337424 18 C 5.564374 2.407507 3.567238 5.047040 5.296138 19 C 5.766091 3.570406 2.346286 4.839518 5.068750 20 C 5.092677 4.064397 1.349499 3.786784 4.024853 21 C 2.868184 4.863622 3.271192 2.399817 3.204936 22 C 1.743842 5.001649 4.693303 2.898242 3.850506 23 C 1.714255 5.959259 7.075317 4.494016 5.399676 24 C 2.543381 6.138781 6.690627 4.927724 5.886102 25 C 3.989077 7.167218 7.754833 6.383602 7.345586 26 C 4.701287 8.065757 9.090347 7.343438 8.292140 27 C 6.077432 9.150291 10.142779 8.678916 9.634461 28 C 6.764097 9.429984 10.036841 9.153039 10.117113 29 C 6.301648 8.686171 8.853556 8.413889 9.368666 30 C 4.985234 7.535838 7.631967 7.028695 7.982167 31 C 8.197731 10.693191 11.302273 10.584112 11.548465 32 H 7.360165 6.738856 5.279059 4.630367 3.695600 33 H 7.417532 7.311988 2.681649 4.964219 4.653022 34 H 2.934846 2.588891 4.472313 2.436835 2.758658 35 H 6.173373 2.683119 4.499247 6.012230 6.312863 36 H 3.746029 5.608855 3.088046 3.329357 4.065824 37 H 2.444979 6.542024 8.104420 5.261910 6.109636 38 H 4.422632 8.091683 9.417733 7.191966 8.108475 39 H 6.775681 9.925116 11.156935 9.470574 10.413582 40 H 7.129394 9.154755 9.004811 9.037161 9.974841 41 H 4.921702 7.099016 6.709305 6.585190 7.511233 42 H 5.273816 6.513179 2.260236 3.356490 3.552823 43 H 4.718874 6.960421 3.799045 2.588045 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616557 6.142316 0.000000 10 N 15.685356 14.231594 13.667626 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815399 15.418378 12 C 1.321871 2.198724 1.341240 7.191557 14.597068 13 C 3.609427 2.431936 1.454778 4.897538 12.343175 14 C 4.488325 2.867608 2.438336 3.775516 11.377344 15 C 4.920702 3.702450 3.267603 3.605455 10.987177 16 C 5.561557 4.195173 4.197732 4.017258 11.127043 17 C 6.137019 5.131217 5.121689 4.814062 11.366350 18 C 6.382977 5.788930 5.479123 5.081120 11.230680 19 C 5.594179 5.257310 4.679320 5.042617 11.460179 20 C 4.696083 4.176220 3.468325 4.537821 11.505031 21 C 5.778297 4.326980 3.755865 2.409768 9.955302 22 C 7.086853 5.391578 5.042476 1.300380 8.874982 23 C 9.194616 7.252162 7.177535 2.308080 7.765984 24 C 9.303398 7.563167 7.249568 1.377761 6.863454 25 C 10.631010 8.975585 8.576607 2.459708 5.388456 26 C 11.808604 10.034612 9.740170 3.741302 4.831501 27 C 13.043616 11.336929 10.975921 4.879895 3.508956 28 C 13.217000 11.684068 11.179748 5.072738 2.596025 29 C 12.186424 10.799156 10.191794 4.226259 3.509488 30 C 10.858123 9.424807 8.850824 2.840422 4.833000 31 C 14.578864 13.092917 12.552495 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570248 16.176780 33 H 2.152619 3.226325 2.129031 7.332852 14.510752 34 H 5.896213 4.207663 4.476578 4.108945 11.209529 35 H 7.424184 6.873132 6.558875 5.486151 10.942537 36 H 6.020605 4.873112 4.030344 2.567512 9.719338 37 H 10.054169 8.029583 8.069865 3.351359 7.730147 38 H 11.848019 9.945585 9.786092 4.095854 5.635113 39 H 13.955093 12.176427 11.879944 5.845413 3.488080 40 H 12.507342 11.277441 10.570507 4.860657 3.489045 41 H 10.080357 8.798057 8.124220 2.466759 5.651412 42 H 3.931693 3.305277 2.069824 4.942958 12.127861 43 H 4.146697 2.794008 2.086120 5.117243 12.439595 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060384 3.622116 1.516442 0.000000 15 C 4.639589 4.124004 2.681372 1.558979 0.000000 16 C 5.038927 5.058934 3.891799 2.586688 1.482521 17 C 5.741061 5.744813 4.982674 3.820428 2.455131 18 C 6.290698 5.863793 5.295754 4.364615 2.818145 19 C 5.728218 4.914949 4.479236 3.863548 2.420392 20 C 4.797759 3.855400 3.152172 2.664904 1.472724 21 C 5.476497 4.791350 2.596610 1.470540 1.576498 22 C 6.613602 6.176332 3.880154 2.616507 2.672594 23 C 8.507806 8.406010 6.081574 4.784515 4.870059 24 C 8.800162 8.378477 6.033405 4.829404 4.727096 25 C 10.200042 9.648553 7.311291 6.184449 5.969982 26 C 11.284430 10.870037 8.489020 7.328779 7.190623 27 C 12.577293 12.062448 9.693906 8.580508 8.369451 28 C 12.886579 12.165955 9.871602 8.846077 8.513307 29 C 11.959499 11.097354 8.888206 7.934186 7.521166 30 C 10.593850 9.792712 7.559961 6.563190 6.186602 31 C 14.286220 13.505083 11.233793 10.244269 9.875960 32 H 1.080321 3.136817 4.463654 4.876408 5.404420 33 H 3.152182 1.080358 2.873084 4.069457 4.440972 34 H 5.143189 5.496500 4.171192 2.767089 2.224958 35 H 7.355670 6.912063 6.324329 5.354476 3.798217 36 H 5.945235 4.882840 2.758698 2.182528 2.210378 37 H 9.280291 9.329205 7.024289 5.723888 5.842381 38 H 11.211073 10.983572 8.586141 7.380701 7.361898 39 H 13.430253 13.002573 10.608946 9.474843 9.309577 40 H 12.390266 11.378762 9.275638 8.418253 7.923454 41 H 9.917768 8.981316 6.849004 5.938951 5.478853 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900251 3.168012 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366588 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090795 4.137316 4.655360 4.585753 3.876530 23 C 4.717302 5.573243 6.314637 6.618034 6.136128 24 C 4.828346 5.572119 6.005372 6.185091 5.775188 25 C 6.087109 6.657021 6.902171 7.105842 6.843744 26 C 7.162857 7.720462 8.079637 8.393214 8.150236 27 C 8.370643 8.825252 9.051607 9.365660 9.214142 28 C 8.646597 9.002965 9.003525 9.226754 9.159916 29 C 7.790594 8.121036 7.973814 8.082309 8.028722 30 C 6.477367 6.906842 6.855352 6.938464 6.787340 31 C 10.013404 10.298329 10.215758 10.443254 10.444330 32 H 5.561193 6.184727 6.860856 6.453668 5.634477 33 H 5.549153 6.153406 6.028664 4.910521 3.897408 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375733 3.700084 2.727558 37 H 5.537136 6.335497 7.166599 7.576998 7.139973 38 H 7.215508 7.847067 8.389524 8.767476 8.461530 39 H 9.234929 9.690601 9.989158 10.361327 10.210503 40 H 8.286210 8.528841 8.200512 8.226115 8.248235 41 H 5.925187 6.329753 6.127305 6.074124 5.923749 42 H 4.313665 5.252705 5.269972 4.253005 2.952574 43 H 4.671886 5.866792 6.283199 5.520792 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587579 2.539605 1.475132 0.000000 26 C 6.098636 4.722054 3.021734 2.507080 1.401264 27 C 7.283863 5.974245 4.405093 3.778344 2.422013 28 C 7.450532 6.306124 5.207206 4.267449 2.792432 29 C 6.489400 5.518431 4.953965 3.764838 2.422049 30 C 5.127722 4.132239 3.772897 2.485695 1.400650 31 C 8.831538 7.726902 6.621073 5.705512 4.230507 32 H 6.302926 7.329214 9.053117 9.467229 10.897095 33 H 5.004378 6.455926 8.790445 8.600210 9.774267 34 H 2.961720 3.061180 4.264146 4.677279 6.023761 35 H 4.871055 5.274413 6.687663 6.291456 7.003188 36 H 1.085495 2.131791 4.486835 3.912323 4.945767 37 H 4.931672 3.482992 1.080118 2.212502 2.944771 38 H 6.293847 4.840727 2.721572 2.734506 2.162378 39 H 8.228646 6.868905 5.067110 4.654258 3.406319 40 H 6.951823 6.156561 5.897191 4.634958 3.406515 41 H 4.471684 3.734282 4.039993 2.676528 2.147024 42 H 2.751396 4.143532 6.477890 6.199789 7.344965 43 H 3.084929 4.113279 6.090407 6.132862 7.408639 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919755 13.240228 13.622345 12.748780 11.372909 33 H 11.053148 12.175987 12.160683 11.019269 9.770197 34 H 6.953197 8.232104 8.680489 7.968022 6.638348 35 H 8.128439 8.984299 8.856088 7.845385 6.853621 36 H 6.264987 7.329794 7.313120 6.227919 4.937226 37 H 2.911319 4.245368 5.282067 5.311287 4.313316 38 H 1.084556 2.133318 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604396 9.719742 9.744406 8.660245 7.392379 43 H 8.499667 9.715726 9.968789 9.065207 7.750978 31 32 33 34 35 31 C 0.000000 32 H 15.035616 0.000000 33 H 13.451327 4.168234 0.000000 34 H 10.077248 5.535132 6.123590 0.000000 35 H 9.982381 7.894464 7.019750 4.186019 0.000000 36 H 8.632460 6.869216 4.860573 3.972651 5.117557 37 H 6.624297 9.746872 9.768082 4.956045 7.481314 38 H 4.586825 11.772940 11.264017 6.845254 8.501718 39 H 2.673777 14.053726 13.154564 9.015611 9.904621 40 H 2.673985 13.224184 11.203521 8.584186 8.006987 41 H 4.600514 10.744668 8.888625 6.237893 6.164647 42 H 11.052889 5.194037 2.567931 4.798252 6.240313 43 H 11.330575 4.807523 3.518186 4.757832 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614253 2.249133 0.000000 39 H 8.328850 4.697402 2.460372 0.000000 40 H 6.550575 6.333420 4.958905 4.301268 0.000000 41 H 4.134805 4.787092 4.295933 4.958190 2.483074 42 H 2.486738 7.484863 8.832357 10.686579 8.928385 43 H 3.237848 6.969142 8.527076 10.583025 9.506570 41 42 43 41 H 0.000000 42 H 6.577316 0.000000 43 H 7.126942 1.780559 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): 0.3272165 0.0637436 0.0618389 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 2865.8972397297 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 857 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1794 1302. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 -0.000000044 -0.000000193 -0.000000993 2 9 -0.000000077 0.000001523 0.000000360 3 9 -0.000000153 0.000001389 0.000000862 4 8 -0.000000110 0.000000915 -0.000001050 5 1 -0.000000213 0.000001341 -0.000001053 6 7 -0.000000318 0.000002727 -0.000000194 7 7 -0.000000270 0.000002056 -0.000000847 8 7 -0.000000198 0.000001805 -0.000000304 9 7 0.000000081 -0.000000733 -0.000000078 10 7 0.000000467 -0.000003913 0.000000944 11 6 -0.000000372 0.000002547 -0.000000760 12 6 -0.000000183 0.000002036 -0.000000024 13 6 -0.000000099 0.000001036 -0.000000384 14 6 -0.000000124 0.000000819 -0.000000371 15 6 -0.000000015 0.000000893 0.000000165 16 6 -0.000000170 0.000001139 0.000000010 17 6 -0.000000225 0.000001277 0.000000435 18 6 -0.000000044 0.000001252 0.000001157 19 6 -0.000000095 0.000001310 0.000001216 20 6 -0.000000078 0.000001177 0.000000773 21 6 -0.000000056 0.000000296 0.000000007 22 6 0.000000026 -0.000000185 -0.000000266 23 6 0.000000090 -0.000000869 -0.000000951 24 6 0.000000089 -0.000001133 -0.000000310 25 6 0.000000210 -0.000001706 -0.000000079 26 6 0.000000214 -0.000002163 -0.000000399 27 6 0.000000301 -0.000002652 -0.000000111 28 6 0.000000330 -0.000002868 0.000000462 29 6 0.000000280 -0.000002452 0.000000836 30 6 0.000000238 -0.000001862 0.000000550 31 6 0.000000410 -0.000003452 0.000000787 32 1 -0.000000387 0.000002982 -0.000001022 33 1 -0.000000209 0.000002001 0.000000384 34 1 -0.000000141 0.000001020 -0.000000455 35 1 -0.000000055 0.000001138 0.000001461 36 1 -0.000000005 0.000000082 0.000000300 37 1 0.000000062 -0.000001087 -0.000001214 38 1 0.000000195 -0.000002075 -0.000000882 39 1 0.000000320 -0.000003062 -0.000000407 40 1 0.000000333 -0.000002537 0.000001280 41 1 0.000000211 -0.000001528 0.000000783 42 1 -0.000000103 0.000000901 0.000000113 43 1 -0.000000112 0.000000811 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003913 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000028 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 148 DE= 7.73D-12 DEPred=-1.60D-11 R=-4.84D-01 Trust test=-4.84D-01 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.17461930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.92158 0.07842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 0.00000 -0.00000 0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 -0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 -0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 -0.00000 0.00000 0.00000 2.51659 R32 2.79248 -0.00000 0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58539 -0.00000 0.00000 -0.00000 -0.00000 2.58539 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78759 0.00000 0.00000 -0.00000 -0.00000 2.78759 R37 2.64801 0.00000 0.00000 0.00000 0.00000 2.64801 R38 2.64685 -0.00000 0.00000 -0.00000 -0.00000 2.64685 R39 2.61856 0.00000 -0.00000 0.00000 0.00000 2.61856 R40 2.04951 0.00000 -0.00000 0.00000 0.00000 2.04951 R41 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 -0.00000 -0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 0.00000 -0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 A1 1.55344 -0.00000 0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 0.00000 -0.00000 -0.00000 -0.00000 1.87034 A3 1.79467 0.00000 -0.00000 0.00000 0.00000 1.79467 A4 1.79475 0.00000 -0.00000 0.00000 0.00000 1.79475 A5 1.91189 -0.00000 0.00000 -0.00000 -0.00000 1.91189 A6 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A7 2.27402 0.00000 -0.00000 -0.00000 -0.00000 2.27402 A8 1.94955 0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99894 -0.00000 0.00000 -0.00000 -0.00000 1.99894 A10 2.15931 0.00000 0.00000 0.00000 0.00000 2.15931 A11 2.12493 0.00000 -0.00000 0.00000 0.00000 2.12493 A12 1.92450 0.00000 -0.00000 0.00000 0.00000 1.92450 A13 2.21673 0.00000 -0.00000 -0.00000 -0.00000 2.21673 A14 2.14194 -0.00000 0.00000 0.00000 0.00000 2.14194 A15 1.92480 -0.00000 0.00000 -0.00000 -0.00000 1.92480 A16 1.88779 0.00000 -0.00000 -0.00000 -0.00000 1.88779 A17 1.90383 0.00000 0.00000 0.00000 0.00000 1.90383 A18 1.96234 0.00000 0.00000 0.00000 0.00000 1.96234 A19 1.87363 -0.00000 -0.00000 -0.00000 -0.00000 1.87363 A20 1.91090 -0.00000 -0.00000 0.00000 0.00000 1.91090 A21 1.97927 -0.00000 -0.00000 -0.00000 -0.00000 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0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.839870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618158 5.312579 7.284441 2 9 0 -1.114004 7.942095 3.832639 3 9 0 3.890577 9.618387 3.870319 4 8 0 3.106239 5.627730 4.901545 5 1 0 3.255453 5.388008 3.965265 6 7 0 5.272895 7.439843 0.955614 7 7 0 4.363251 6.039337 2.465095 8 7 0 4.956400 7.080657 3.087583 9 7 0 2.048754 7.544108 8.478211 10 7 0 -0.372946 9.400908 15.457650 11 6 0 4.576201 6.301038 1.187996 12 6 0 5.490143 7.904723 2.173823 13 6 0 4.935432 7.172753 4.539292 14 6 0 3.532505 6.929905 5.061230 15 6 0 2.417082 8.010122 4.922026 16 6 0 1.059373 7.519452 4.584776 17 6 0 0.115825 8.375056 4.148265 18 6 0 0.349385 9.805967 4.257567 19 6 0 1.638386 10.186018 4.202719 20 6 0 2.662333 9.349261 4.360356 21 6 0 3.065474 7.582007 6.293760 22 6 0 2.282581 6.923118 7.359871 23 6 0 0.985141 5.532045 8.862349 24 6 0 1.313429 6.768396 9.347575 25 6 0 0.950698 7.317984 10.667572 26 6 0 0.329300 6.523615 11.640395 27 6 0 -0.014726 7.054632 12.873190 28 6 0 0.265961 8.398123 13.149932 29 6 0 0.891252 9.200896 12.189883 30 6 0 1.229569 8.659347 10.958770 31 6 0 -0.087949 8.953652 14.428289 32 1 0 4.216061 5.648215 0.406194 33 1 0 6.011118 8.812977 2.439965 34 1 0 0.827475 6.468495 4.705291 35 1 0 -0.477407 10.443476 4.565422 36 1 0 3.693269 8.374100 6.689690 37 1 0 0.411271 4.748221 9.334525 38 1 0 0.117250 5.478794 11.441281 39 1 0 -0.494849 6.436596 13.623339 40 1 0 1.106849 10.240118 12.411445 41 1 0 1.713529 9.271382 10.207098 42 1 0 5.320186 8.149279 4.822483 43 1 0 5.578076 6.392582 4.956264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127768 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701804 5.062915 4.278843 0.977932 0.000000 6 N 7.611596 7.022963 3.892604 4.852682 4.163904 7 N 5.593729 5.957431 3.873973 2.772325 1.975337 8 N 5.646554 6.176325 2.861595 2.970614 2.555114 9 N 2.567143 5.634072 5.378439 4.193247 5.145053 10 N 9.353090 11.739599 12.348732 11.737673 12.702109 11 C 6.847898 6.485802 4.320849 4.050256 3.207993 12 C 6.915916 6.809393 2.893675 4.278804 3.812736 13 C 4.690458 6.138967 2.742329 2.421625 2.517370 14 C 3.350095 4.911620 2.962164 1.379442 1.911895 15 C 3.673693 3.695939 2.421526 2.480150 2.914402 16 C 3.531391 2.338355 3.596066 2.805105 3.122438 17 C 4.633721 1.341475 3.983952 4.130109 4.337420 18 C 5.564377 2.407507 3.567238 5.047040 5.296134 19 C 5.766093 3.570406 2.346286 4.839518 5.068746 20 C 5.092679 4.064397 1.349499 3.786784 4.024850 21 C 2.868184 4.863622 3.271192 2.399817 3.204936 22 C 1.743842 5.001647 4.693303 2.898243 3.850505 23 C 1.714255 5.959257 7.075317 4.494017 5.399676 24 C 2.543381 6.138772 6.690626 4.927725 5.886101 25 C 3.989077 7.167205 7.754830 6.383603 7.345585 26 C 4.701287 8.065747 9.090346 7.343439 8.292141 27 C 6.077432 9.150277 10.142776 8.678917 9.634461 28 C 6.764097 9.429964 10.036837 9.153041 10.117113 29 C 6.301648 8.686147 8.853552 8.413890 9.368666 30 C 4.985234 7.535817 7.631963 7.028696 7.982166 31 C 8.197731 10.693168 11.302268 10.584113 11.548464 32 H 7.360165 6.738843 5.279050 4.630368 3.695601 33 H 7.417535 7.312000 2.681658 4.964222 4.653025 34 H 2.934849 2.588891 4.472313 2.436835 2.758654 35 H 6.173376 2.683120 4.499247 6.012229 6.312859 36 H 3.746029 5.608855 3.088047 3.329357 4.065824 37 H 2.444979 6.542021 8.104420 5.261911 6.109636 38 H 4.422632 8.091679 9.417732 7.191967 8.108475 39 H 6.775681 9.925104 11.156933 9.470575 10.413583 40 H 7.129394 9.154727 9.004806 9.037162 9.974840 41 H 4.921701 7.098991 6.709300 6.585190 7.511232 42 H 5.273814 6.513180 2.260238 3.356490 3.552825 43 H 4.718873 6.960421 3.799045 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616554 6.142317 0.000000 10 N 15.685355 14.231592 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191559 14.597071 13 C 3.609427 2.431936 1.454778 4.897540 12.343181 14 C 4.488326 2.867606 2.438336 3.775517 11.377345 15 C 4.920702 3.702442 3.267601 3.605452 10.987171 16 C 5.561558 4.195164 4.197731 4.017252 11.127030 17 C 6.137020 5.131206 5.121687 4.814054 11.366330 18 C 6.382977 5.788919 5.479121 5.081112 11.230659 19 C 5.594178 5.257298 4.679317 5.042611 11.460163 20 C 4.696081 4.176210 3.468322 4.537818 11.505022 21 C 5.778297 4.326977 3.755865 2.409768 9.955301 22 C 7.086853 5.391576 5.042477 1.300380 8.874982 23 C 9.194617 7.252161 7.177536 2.308080 7.765984 24 C 9.303398 7.563165 7.249568 1.377761 6.863454 25 C 10.631010 8.975583 8.576608 2.459708 5.388456 26 C 11.808605 10.034611 9.740171 3.741301 4.831501 27 C 13.043617 11.336928 10.975922 4.879895 3.508956 28 C 13.217000 11.684066 11.179750 5.072738 2.596025 29 C 12.186423 10.799154 10.191796 4.226259 3.509488 30 C 10.858122 9.424804 8.850826 2.840422 4.833000 31 C 14.578863 13.092915 12.552497 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176775 33 H 2.152619 3.226325 2.129031 7.332855 14.510757 34 H 5.896215 4.207656 4.476577 4.108940 11.209518 35 H 7.424183 6.873120 6.558873 5.486141 10.942509 36 H 6.020605 4.873110 4.030344 2.567513 9.719340 37 H 10.054171 8.029582 8.069866 3.351359 7.730146 38 H 11.848021 9.945584 9.786092 4.095853 5.635113 39 H 13.955094 12.176427 11.879945 5.845412 3.488080 40 H 12.507340 11.277438 10.570508 4.860658 3.489045 41 H 10.080356 8.798053 8.124222 2.466760 5.651412 42 H 3.931693 3.305277 2.069824 4.942960 12.127866 43 H 4.146697 2.794012 2.086120 5.117248 12.439606 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060383 3.622117 1.516442 0.000000 15 C 4.639584 4.124007 2.681372 1.558979 0.000000 16 C 5.038921 5.058938 3.891799 2.586688 1.482521 17 C 5.741053 5.744818 4.982674 3.820428 2.455131 18 C 6.290689 5.863797 5.295754 4.364615 2.818145 19 C 5.728209 4.914953 4.479236 3.863548 2.420392 20 C 4.797751 3.855402 3.152171 2.664904 1.472724 21 C 5.476495 4.791351 2.596611 1.470540 1.576499 22 C 6.613601 6.176334 3.880155 2.616507 2.672593 23 C 8.507805 8.406012 6.081574 4.784516 4.870058 24 C 8.800161 8.378479 6.033407 4.829404 4.727094 25 C 10.200040 9.648555 7.311294 6.184449 5.969978 26 C 11.284429 10.870039 8.489022 7.328780 7.190620 27 C 12.577291 12.062450 9.693909 8.580509 8.369448 28 C 12.886576 12.165957 9.871607 8.846078 8.513302 29 C 11.959495 11.097357 8.888211 7.934187 7.521159 30 C 10.593847 9.792714 7.559966 6.563191 6.186595 31 C 14.286218 13.505085 11.233798 10.244269 9.875954 32 H 1.080321 3.136817 4.463654 4.876406 5.404412 33 H 3.152182 1.080358 2.873084 4.069461 4.440979 34 H 5.143184 5.496504 4.171192 2.767089 2.224958 35 H 7.355661 6.912067 6.324329 5.354475 3.798217 36 H 5.945233 4.882840 2.758698 2.182529 2.210378 37 H 9.280291 9.329207 7.024290 5.723889 5.842381 38 H 11.211074 10.983574 8.586142 7.380701 7.361897 39 H 13.430252 13.002575 10.608949 9.474844 9.309574 40 H 12.390261 11.378764 9.275644 8.418254 7.923446 41 H 9.917763 8.981319 6.849009 5.938952 5.478845 42 H 4.144756 2.665350 1.087123 2.177080 2.908141 43 H 3.900253 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090793 4.137314 4.655358 4.585751 3.876529 23 C 4.717301 5.573241 6.314635 6.618032 6.136128 24 C 4.828342 5.572112 6.005364 6.185086 5.775186 25 C 6.087102 6.657010 6.902159 7.105833 6.843739 26 C 7.162853 7.720455 8.079628 8.393207 8.150233 27 C 8.370636 8.825241 9.051595 9.365651 9.214137 28 C 8.646587 9.002948 9.003507 9.226740 9.159908 29 C 7.790581 8.121016 7.973792 8.082293 8.028713 30 C 6.477355 6.906824 6.855332 6.938450 6.787332 31 C 10.013392 10.298310 10.215737 10.443239 10.444321 32 H 5.561183 6.184715 6.860843 6.453655 5.634466 33 H 5.549162 6.153417 6.028676 4.910532 3.897417 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700083 2.727557 37 H 5.537135 6.335496 7.166598 7.576996 7.139973 38 H 7.215507 7.847064 8.389521 8.767473 8.461529 39 H 9.234923 9.690592 9.989148 10.361319 10.210499 40 H 8.286195 8.528818 8.200486 8.226095 8.248224 41 H 5.925173 6.329732 6.127282 6.074107 5.923740 42 H 4.313666 5.252706 5.269973 4.253006 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098635 4.722054 3.021734 2.507080 1.401264 27 C 7.283863 5.974245 4.405094 3.778344 2.422013 28 C 7.450531 6.306124 5.207206 4.267449 2.792432 29 C 6.489400 5.518431 4.953965 3.764838 2.422049 30 C 5.127722 4.132239 3.772896 2.485695 1.400650 31 C 8.831538 7.726902 6.621073 5.705512 4.230507 32 H 6.302923 7.329212 9.053116 9.467226 10.897092 33 H 5.004382 6.455930 8.790448 8.600213 9.774271 34 H 2.961720 3.061178 4.264145 4.677274 6.023754 35 H 4.871054 5.274410 6.687659 6.291447 7.003173 36 H 1.085495 2.131791 4.486835 3.912324 4.945769 37 H 4.931672 3.482992 1.080118 2.212502 2.944771 38 H 6.293847 4.840727 2.721573 2.734506 2.162378 39 H 8.228645 6.868905 5.067111 4.654258 3.406319 40 H 6.951823 6.156561 5.897190 4.634958 3.406515 41 H 4.471684 3.734282 4.039993 2.676527 2.147024 42 H 2.751396 4.143532 6.477890 6.199791 7.344968 43 H 3.084930 4.113281 6.090409 6.132867 7.408646 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919753 13.240225 13.622340 12.748773 11.372903 33 H 11.053151 12.175991 12.160688 11.019274 9.770202 34 H 6.953193 8.232098 8.680480 7.968011 6.638337 35 H 8.128428 8.984283 8.856065 7.845358 6.853597 36 H 6.264987 7.329795 7.313121 6.227922 4.937229 37 H 2.911319 4.245368 5.282067 5.311286 4.313315 38 H 1.084557 2.133318 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604398 9.719744 9.744410 8.660251 7.392384 43 H 8.499672 9.715733 9.968799 9.065218 7.750988 31 32 33 34 35 31 C 0.000000 32 H 15.035610 0.000000 33 H 13.451331 4.168234 0.000000 34 H 10.077237 5.535125 6.123598 0.000000 35 H 9.982355 7.894450 7.019761 4.186019 0.000000 36 H 8.632462 6.869213 4.860576 3.972650 5.117556 37 H 6.624297 9.746872 9.768085 4.956044 7.481311 38 H 4.586825 11.772940 11.264020 6.845253 8.501713 39 H 2.673777 14.053724 13.154568 9.015606 9.904608 40 H 2.673985 13.224176 11.203526 8.584172 8.006954 41 H 4.600514 10.744660 8.888631 6.237880 6.164618 42 H 11.052894 5.194037 2.567931 4.798252 6.240313 43 H 11.330586 4.807526 3.518181 4.757831 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614252 2.249134 0.000000 39 H 8.328850 4.697403 2.460372 0.000000 40 H 6.550578 6.333419 4.958905 4.301268 0.000000 41 H 4.134809 4.787091 4.295933 4.958190 2.483075 42 H 2.486738 7.484863 8.832357 10.686580 8.928392 43 H 3.237851 6.969144 8.527079 10.583031 9.506584 41 42 43 41 H 0.000000 42 H 6.577323 0.000000 43 H 7.126953 1.780559 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): 0.3272170 0.0637437 0.0618389 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 2865.8976489569 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2297. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2341 1829. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2297. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3292 2692. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000065 -0.000000201 -0.000001035 2 9 -0.000000168 0.000001506 0.000000316 3 9 -0.000000074 0.000001410 0.000000836 4 8 -0.000000129 0.000000986 -0.000000988 5 1 -0.000000178 0.000001324 -0.000001081 6 7 -0.000000293 0.000002742 -0.000000232 7 7 -0.000000220 0.000001981 -0.000000908 8 7 -0.000000233 0.000001744 -0.000000303 9 7 0.000000065 -0.000000768 0.000000031 10 7 0.000000493 -0.000003921 0.000000968 11 6 -0.000000349 0.000002519 -0.000000622 12 6 -0.000000239 0.000002151 -0.000000090 13 6 -0.000000148 0.000001039 -0.000000335 14 6 -0.000000149 0.000000783 -0.000000374 15 6 -0.000000060 0.000000903 0.000000154 16 6 -0.000000105 0.000001127 0.000000059 17 6 -0.000000110 0.000001231 0.000000497 18 6 -0.000000039 0.000001299 0.000001113 19 6 -0.000000077 0.000001345 0.000001203 20 6 -0.000000191 0.000001084 0.000000852 21 6 -0.000000030 0.000000292 -0.000000136 22 6 0.000000030 -0.000000187 -0.000000294 23 6 0.000000072 -0.000000834 -0.000000926 24 6 0.000000096 -0.000001085 -0.000000271 25 6 0.000000179 -0.000001739 -0.000000067 26 6 0.000000252 -0.000002114 -0.000000506 27 6 0.000000274 -0.000002827 -0.000000164 28 6 0.000000354 -0.000002864 0.000000443 29 6 0.000000370 -0.000002372 0.000000714 30 6 0.000000224 -0.000001943 0.000000522 31 6 0.000000355 -0.000003386 0.000000911 32 1 -0.000000355 0.000002973 -0.000001015 33 1 -0.000000216 0.000002022 0.000000384 34 1 -0.000000135 0.000001074 -0.000000459 35 1 -0.000000081 0.000001143 0.000001453 36 1 -0.000000005 0.000000073 0.000000314 37 1 0.000000070 -0.000001084 -0.000001221 38 1 0.000000179 -0.000002046 -0.000000863 39 1 0.000000306 -0.000003063 -0.000000372 40 1 0.000000343 -0.000002518 0.000001310 41 1 0.000000201 -0.000001525 0.000000815 42 1 -0.000000103 0.000000897 0.000000109 43 1 -0.000000115 0.000000830 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003921 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000034 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 149 DE= -1.82D-11 DEPred=-2.84D-12 R= 6.41D+00 Trust test= 6.41D+00 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.35273548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.26676817D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 -0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 -0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 0.00000 0.00000 0.00000 2.51659 R32 2.79248 0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58539 -0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 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2.27402 0.00000 0.00000 0.00000 0.00000 2.27403 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99894 0.00000 0.00000 -0.00000 -0.00000 1.99894 A10 2.15931 -0.00000 0.00000 -0.00000 -0.00000 2.15931 A11 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21673 0.00000 0.00000 0.00000 0.00000 2.21673 A14 2.14194 -0.00000 0.00000 -0.00000 -0.00000 2.14194 A15 1.92480 0.00000 0.00000 -0.00000 -0.00000 1.92480 A16 1.88779 0.00000 0.00000 0.00000 0.00000 1.88779 A17 1.90383 -0.00000 0.00000 -0.00000 -0.00000 1.90382 A18 1.96234 -0.00000 0.00000 -0.00000 -0.00000 1.96234 A19 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A20 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A21 1.97927 0.00000 0.00000 0.00000 0.00000 1.97927 A22 2.00717 0.00000 0.00000 0.00000 0.00000 2.00717 A23 2.00148 0.00000 0.00000 0.00000 0.00000 2.00148 A24 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A25 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A26 2.03335 0.00000 0.00000 -0.00000 -0.00000 2.03334 A27 2.14713 -0.00000 0.00000 0.00000 0.00000 2.14714 A28 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A29 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A30 2.10631 -0.00000 0.00000 0.00000 0.00000 2.10631 A31 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A32 2.08516 0.00000 0.00000 -0.00000 -0.00000 2.08516 A33 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A34 2.11021 0.00000 0.00000 0.00000 0.00000 2.11022 A35 2.07440 -0.00000 0.00000 -0.00000 -0.00000 2.07440 A36 2.08110 0.00000 0.00000 -0.00000 -0.00000 2.08110 A37 2.01415 0.00000 0.00000 0.00000 0.00000 2.01416 A38 2.06650 -0.00000 0.00000 -0.00000 -0.00000 2.06650 A39 2.18219 0.00000 0.00000 -0.00000 -0.00000 2.18219 A40 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15857 A41 2.06166 0.00000 0.00000 -0.00000 -0.00000 2.06166 A42 2.13119 -0.00000 0.00000 -0.00000 -0.00000 2.13118 A43 2.08109 0.00000 0.00000 0.00000 0.00000 2.08110 A44 2.18367 0.00000 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2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A64 2.08724 -0.00000 0.00000 0.00000 0.00000 2.08724 A65 2.10262 0.00000 0.00000 -0.00000 -0.00000 2.10262 A66 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A67 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A68 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A69 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A70 2.08765 -0.00000 0.00000 0.00000 0.00000 2.08765 A71 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 2.10591 0.00000 0.00000 0.00000 0.00000 2.10592 A74 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A75 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A76 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00908 0.00000 0.00000 0.00000 0.00000 0.00908 D2 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D3 -0.01021 -0.00000 0.00000 0.00000 0.00000 -0.01021 D4 3.12743 0.00000 0.00000 0.00001 0.00001 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2.45235 0.00000 0.00000 0.00000 0.00000 2.45236 D42 -0.06735 0.00000 0.00000 0.00000 0.00000 -0.06735 D43 0.07413 -0.00000 0.00000 0.00000 0.00000 0.07413 D44 2.66745 -0.00000 0.00000 -0.00000 -0.00000 2.66745 D45 -2.39449 -0.00000 0.00000 0.00000 0.00000 -2.39448 D46 0.19883 -0.00000 0.00000 -0.00000 -0.00000 0.19883 D47 -2.87590 0.00000 0.00000 -0.00000 -0.00000 -2.87590 D48 0.28044 0.00000 0.00000 -0.00000 -0.00000 0.28044 D49 -0.28707 0.00000 0.00000 0.00000 0.00000 -0.28707 D50 2.86927 0.00000 0.00000 0.00000 0.00000 2.86927 D51 2.29126 0.00000 0.00000 0.00000 0.00000 2.29126 D52 -0.83559 0.00000 0.00000 -0.00000 -0.00000 -0.83559 D53 0.07328 0.00000 0.00000 -0.00000 -0.00000 0.07328 D54 3.07234 0.00000 0.00000 -0.00000 -0.00000 3.07233 D55 -2.47345 -0.00000 0.00000 -0.00000 -0.00000 -2.47346 D56 0.52560 -0.00000 0.00000 -0.00000 -0.00000 0.52560 D57 1.24221 -0.00000 0.00000 -0.00000 -0.00000 1.24221 D58 -2.04192 -0.00000 0.00000 0.00000 0.00000 -2.04192 D59 -0.20288 -0.00000 0.00000 0.00000 0.00000 -0.20288 D60 -2.55640 -0.00000 0.00000 0.00000 0.00000 -2.55640 D61 2.32291 -0.00000 0.00000 -0.00000 -0.00000 2.32291 D62 -0.03061 -0.00000 0.00000 -0.00000 -0.00000 -0.03062 D63 3.13487 -0.00000 0.00000 -0.00000 -0.00000 3.13487 D64 -0.20872 0.00000 0.00000 -0.00000 -0.00000 -0.20872 D65 -0.02157 0.00000 0.00000 0.00000 0.00000 -0.02157 D66 2.91802 0.00000 0.00000 0.00000 0.00000 2.91802 D67 -2.83055 0.00000 0.00000 -0.00000 -0.00000 -2.83055 D68 0.51542 0.00000 0.00000 -0.00000 -0.00000 0.51542 D69 0.50887 -0.00000 0.00000 -0.00000 -0.00000 0.50887 D70 -2.42834 -0.00000 0.00000 -0.00000 -0.00000 -2.42834 D71 -0.27323 0.00000 0.00000 -0.00000 -0.00000 -0.27323 D72 2.64857 0.00000 0.00000 0.00000 0.00000 2.64857 D73 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 D74 -0.25356 0.00000 0.00000 0.00000 0.00000 -0.25356 D75 -0.12376 -0.00000 0.00000 -0.00001 -0.00001 -0.12377 D76 3.00473 -0.00000 0.00000 -0.00001 -0.00001 3.00472 D77 1.19504 -0.00000 0.00000 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0.00000 0.00000 -0.00548 D96 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00357 D98 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 -0.00000 0.00000 0.00001 0.00001 3.12957 D100 -0.00785 -0.00000 0.00000 0.00001 0.00001 -0.00785 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 -0.00000 0.00000 0.00000 0.00000 3.13612 D104 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00314 D105 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00088 D109 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.516604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618170 5.312579 7.284444 2 9 0 -1.114015 7.942047 3.832634 3 9 0 3.890546 9.618400 3.870311 4 8 0 3.106254 5.627737 4.901547 5 1 0 3.255485 5.388008 3.965271 6 7 0 5.272895 7.439846 0.955614 7 7 0 4.363284 6.039332 2.465106 8 7 0 4.956402 7.080675 3.087586 9 7 0 2.048751 7.544113 8.478210 10 7 0 -0.372923 9.400908 15.457660 11 6 0 4.576230 6.301025 1.188006 12 6 0 5.490127 7.904744 2.173818 13 6 0 4.935430 7.172780 4.539293 14 6 0 3.532506 6.929916 5.061229 15 6 0 2.417070 8.010120 4.922020 16 6 0 1.059367 7.519433 4.584773 17 6 0 0.115809 8.375023 4.148258 18 6 0 0.349352 9.805938 4.257553 19 6 0 1.638349 10.186006 4.202703 20 6 0 2.662304 9.349261 4.360345 21 6 0 3.065466 7.582018 6.293756 22 6 0 2.282581 6.923124 7.359871 23 6 0 0.985153 5.532043 8.862352 24 6 0 1.313432 6.768398 9.347577 25 6 0 0.950701 7.317985 10.667574 26 6 0 0.329213 6.523643 11.640361 27 6 0 -0.014808 7.054660 12.873158 28 6 0 0.265974 8.398124 13.149938 29 6 0 0.891352 9.200870 12.189923 30 6 0 1.229663 8.659321 10.958809 31 6 0 -0.087931 8.953652 14.428298 32 1 0 4.216110 5.648185 0.406208 33 1 0 6.011076 8.813016 2.439954 34 1 0 0.827481 6.468474 4.705293 35 1 0 -0.477449 10.443437 4.565402 36 1 0 3.693252 8.374120 6.689685 37 1 0 0.411297 4.748213 9.334533 38 1 0 0.117080 5.478845 11.441217 39 1 0 -0.495002 6.436645 13.623279 40 1 0 1.107021 10.240071 12.411514 41 1 0 1.713690 9.271336 10.207163 42 1 0 5.320170 8.149313 4.822480 43 1 0 5.578084 6.392620 4.956271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127761 0.000000 3 F 5.946435 5.277993 0.000000 4 O 2.826999 4.930445 4.195706 0.000000 5 H 3.701810 5.062928 4.278848 0.977932 0.000000 6 N 7.611595 7.022968 3.892614 4.852675 4.163895 7 N 5.593732 5.957454 3.873991 2.772323 1.975332 8 N 5.646555 6.176328 2.861601 2.970611 2.555107 9 N 2.567142 5.634076 5.378439 4.193248 5.145057 10 N 9.353093 11.739622 12.348730 11.737676 12.702115 11 C 6.847898 6.485823 4.320868 4.050251 3.207986 12 C 6.915915 6.809388 2.893677 4.278799 3.812728 13 C 4.690460 6.138968 2.742331 2.421625 2.517365 14 C 3.350096 4.911620 2.962166 1.379441 1.911895 15 C 3.673693 3.695938 2.421526 2.480150 2.914409 16 C 3.531386 2.338355 3.596066 2.805104 3.122450 17 C 4.633715 1.341474 3.983953 4.130108 4.337432 18 C 5.564373 2.407506 3.567237 5.047039 5.296144 19 C 5.766093 3.570408 2.346285 4.839520 5.068757 20 C 5.092678 4.064396 1.349499 3.786784 4.024857 21 C 2.868185 4.863621 3.271192 2.399818 3.204939 22 C 1.743842 5.001647 4.693303 2.898245 3.850510 23 C 1.714255 5.959253 7.075316 4.494019 5.399681 24 C 2.543382 6.138774 6.690625 4.927728 5.886107 25 C 3.989077 7.167211 7.754830 6.383606 7.345591 26 C 4.701287 8.065692 9.090341 7.343448 8.292150 27 C 6.077433 9.150234 10.142771 8.678925 9.634469 28 C 6.764100 9.429980 10.036836 9.153043 10.117118 29 C 6.301650 8.686220 8.853555 8.413888 9.368668 30 C 4.985236 7.535892 7.631968 7.028693 7.982168 31 C 8.197734 10.693189 11.302268 10.584116 11.548470 32 H 7.360167 6.738875 5.279072 4.630364 3.695595 33 H 7.417531 7.311981 2.681643 4.964215 4.653016 34 H 2.934843 2.588892 4.472314 2.436834 2.758666 35 H 6.173372 2.683117 4.499247 6.012229 6.312869 36 H 3.746029 5.608854 3.088046 3.329358 4.065825 37 H 2.444978 6.542022 8.104420 5.261913 6.109641 38 H 4.422632 8.091569 9.417727 7.191983 8.108489 39 H 6.775681 9.925026 11.156926 9.470586 10.413593 40 H 7.129397 9.154840 9.004812 9.037155 9.974840 41 H 4.921704 7.099123 6.709310 6.585182 7.511230 42 H 5.273816 6.513178 2.260236 3.356489 3.552821 43 H 4.718877 6.960422 3.799046 2.588046 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185058 1.350431 0.000000 9 N 8.185074 6.616558 6.142316 0.000000 10 N 15.685355 14.231595 13.667624 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815401 15.418380 12 C 1.321871 2.198724 1.341240 7.191557 14.597066 13 C 3.609427 2.431935 1.454778 4.897537 12.343172 14 C 4.488325 2.867610 2.438335 3.775516 11.377344 15 C 4.920704 3.702456 3.267602 3.605455 10.987177 16 C 5.561560 4.195182 4.197733 4.017255 11.127042 17 C 6.137025 5.131228 5.121690 4.814059 11.366348 18 C 6.382982 5.788940 5.479123 5.081117 11.230678 19 C 5.594186 5.257321 4.679322 5.042617 11.460176 20 C 4.696088 4.176229 3.468326 4.537821 11.505028 21 C 5.778298 4.326982 3.755864 2.409768 9.955301 22 C 7.086853 5.391580 5.042476 1.300379 8.874982 23 C 9.194616 7.252163 7.177535 2.308079 7.765988 24 C 9.303399 7.563169 7.249568 1.377761 6.863456 25 C 10.631011 8.975587 8.576607 2.459708 5.388457 26 C 11.808609 10.034620 9.740181 3.741306 4.831502 27 C 13.043620 11.336936 10.975930 4.879898 3.508957 28 C 13.217001 11.684070 11.179746 5.072738 2.596025 29 C 12.186420 10.799152 10.191781 4.226255 3.509489 30 C 10.858119 9.424803 8.850811 2.840416 4.833001 31 C 14.578864 13.092919 12.552493 6.477326 1.157949 32 H 2.151439 2.100885 3.128873 8.570251 16.176785 33 H 2.152620 3.226325 2.129031 7.332849 14.510746 34 H 5.896216 4.207671 4.476578 4.108942 11.209529 35 H 7.424189 6.873142 6.558876 5.486150 10.942536 36 H 6.020608 4.873114 4.030344 2.567511 9.719334 37 H 10.054169 8.029584 8.069864 3.351358 7.730153 38 H 11.848030 9.945600 9.786115 4.095863 5.635113 39 H 13.955099 12.176437 11.879959 5.845417 3.488082 40 H 12.507335 11.277433 10.570486 4.860651 3.489045 41 H 10.080350 8.798047 8.124196 2.466748 5.651413 42 H 3.931696 3.305278 2.069824 4.942956 12.127855 43 H 4.146695 2.794003 2.086119 5.117244 12.439592 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537506 0.000000 14 C 4.060385 3.622115 1.516442 0.000000 15 C 4.639595 4.124003 2.681371 1.558979 0.000000 16 C 5.038936 5.058934 3.891799 2.586688 1.482521 17 C 5.741073 5.744813 4.982675 3.820428 2.455131 18 C 6.290710 5.863792 5.295754 4.364615 2.818144 19 C 5.728231 4.914950 4.479238 3.863551 2.420394 20 C 4.797769 3.855401 3.152173 2.664905 1.472724 21 C 5.476499 4.791349 2.596610 1.470540 1.576499 22 C 6.613604 6.176332 3.880154 2.616508 2.672595 23 C 8.507806 8.406009 6.081574 4.784516 4.870058 24 C 8.800164 8.378477 6.033406 4.829405 4.727097 25 C 10.200043 9.648553 7.311291 6.184450 5.969982 26 C 11.284434 10.870047 8.489039 7.328787 7.190610 27 C 12.577296 12.062456 9.693921 8.580514 8.369440 28 C 12.886581 12.165953 9.871600 8.846077 8.513307 29 C 11.959499 11.097344 8.888186 7.934179 7.521178 30 C 10.593850 9.792702 7.559940 6.563183 6.186616 31 C 14.286223 13.505081 11.233791 10.244269 9.875961 32 H 1.080321 3.136817 4.463654 4.876409 5.404428 33 H 3.152183 1.080358 2.873085 4.069455 4.440965 34 H 5.143196 5.496499 4.171192 2.767088 2.224958 35 H 7.355682 6.912062 6.324329 5.354476 3.798217 36 H 5.945238 4.882841 2.758697 2.182529 2.210379 37 H 9.280291 9.329204 7.024288 5.723888 5.842383 38 H 11.211081 10.983592 8.586178 7.380717 7.361877 39 H 13.430258 13.002586 10.608972 9.474853 9.309560 40 H 12.390264 11.378743 9.275605 8.418242 7.923474 41 H 9.917766 8.981296 6.848963 5.938937 5.478882 42 H 4.144758 2.665354 1.087123 2.177079 2.908139 43 H 3.900247 3.168012 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755324 2.366591 1.344980 0.000000 20 C 2.442958 2.734732 2.359844 1.331720 0.000000 21 C 2.636090 3.732626 4.058228 3.631793 2.650239 22 C 3.090793 4.137314 4.655359 4.585755 3.876530 23 C 4.717299 5.573238 6.314633 6.618034 6.136127 24 C 4.828343 5.572115 6.005368 6.185090 5.775187 25 C 6.087106 6.657015 6.902166 7.105840 6.843742 26 C 7.162824 7.720412 8.079587 8.393182 8.150218 27 C 8.370614 8.825208 9.051563 9.365631 9.214125 28 C 8.646596 9.002962 9.003522 9.226752 9.159913 29 C 7.790620 8.121075 7.973855 8.082337 8.028735 30 C 6.477397 6.906887 6.855399 6.938498 6.787356 31 C 10.013403 10.298327 10.215755 10.443253 10.444327 32 H 5.561205 6.184744 6.860873 6.453685 5.634490 33 H 5.549147 6.153399 6.028654 4.910512 3.897401 34 H 1.082964 2.109905 3.401139 3.837988 3.432855 35 H 3.303329 2.191871 1.088475 2.162041 3.331264 36 H 3.478289 4.388274 4.375732 3.700086 2.727559 37 H 5.537136 6.335497 7.166600 7.577001 7.139973 38 H 7.215450 7.846980 8.389440 8.767423 8.461502 39 H 9.234884 9.690533 9.989089 10.361281 10.210478 40 H 8.286255 8.528910 8.200587 8.226166 8.248259 41 H 5.925248 6.329844 6.127403 6.074194 5.923784 42 H 4.313664 5.252704 5.269969 4.253005 2.952574 43 H 4.671887 5.866793 6.283198 5.520794 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424020 0.000000 24 C 3.613505 2.216791 1.368131 0.000000 25 C 4.865411 3.587579 2.539606 1.475132 0.000000 26 C 6.098641 4.722058 3.021732 2.507081 1.401264 27 C 7.283867 5.974248 4.405093 3.778345 2.422013 28 C 7.450531 6.306125 5.207209 4.267450 2.792433 29 C 6.489394 5.518428 4.953969 3.764838 2.422049 30 C 5.127716 4.132236 3.772901 2.485695 1.400650 31 C 8.831537 7.726903 6.621077 5.705513 4.230509 32 H 6.302929 7.329218 9.053118 9.467232 10.897099 33 H 5.004375 6.455924 8.790443 8.600208 9.774265 34 H 2.961718 3.061177 4.264142 4.677275 6.023757 35 H 4.871055 5.274413 6.687659 6.291452 7.003183 36 H 1.085495 2.131790 4.486834 3.912323 4.945766 37 H 4.931672 3.482992 1.080118 2.212502 2.944772 38 H 6.293859 4.840735 2.721566 2.734508 2.162379 39 H 8.228652 6.868909 5.067108 4.654259 3.406319 40 H 6.951814 6.156556 5.897196 4.634958 3.406516 41 H 4.471671 3.734275 4.039999 2.676527 2.147024 42 H 2.751394 4.143530 6.477888 6.199788 7.344964 43 H 3.084929 4.113280 6.090409 6.132865 7.408641 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790261 2.427788 1.398974 0.000000 30 C 2.415873 2.790767 2.407897 1.386857 0.000000 31 C 3.721766 2.455601 1.438076 2.455694 3.722907 32 H 11.919757 13.240230 13.622349 12.748785 11.372915 33 H 11.053158 12.175995 12.160679 11.019252 9.770180 34 H 6.953164 8.232077 8.680488 7.968046 6.638375 35 H 8.128379 8.984245 8.856086 7.845439 6.853682 36 H 6.264999 7.329803 7.313117 6.227903 4.937208 37 H 2.911312 4.245366 5.282072 5.311295 4.313324 38 H 1.084556 2.133317 3.385865 3.874729 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394208 3.874131 3.393863 2.147683 1.083428 42 H 8.604415 9.719757 9.744402 8.660220 7.392353 43 H 8.499699 9.715752 9.968788 9.065178 7.750946 31 32 33 34 35 31 C 0.000000 32 H 15.035620 0.000000 33 H 13.451322 4.168234 0.000000 34 H 10.077247 5.535143 6.123585 0.000000 35 H 9.982380 7.894481 7.019741 4.186018 0.000000 36 H 8.632457 6.869220 4.860572 3.972649 5.117558 37 H 6.624302 9.746874 9.768079 4.956044 7.481315 38 H 4.586825 11.772941 11.264041 6.845196 8.501616 39 H 2.673778 14.053726 13.154579 9.015568 9.904536 40 H 2.673986 13.224191 11.203493 8.584226 8.007084 41 H 4.600515 10.744675 8.888595 6.237947 6.164769 42 H 11.052884 5.194039 2.567934 4.798250 6.240311 43 H 11.330574 4.807518 3.518189 4.757832 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560004 0.000000 38 H 6.614278 2.249112 0.000000 39 H 8.328866 4.697395 2.460370 0.000000 40 H 6.550549 6.333431 4.958904 4.301267 0.000000 41 H 4.134768 4.787103 4.295933 4.958190 2.483075 42 H 2.486736 7.484861 8.832396 10.686605 8.928345 43 H 3.237848 6.969142 8.527137 10.583069 9.506521 41 42 43 41 H 0.000000 42 H 6.577267 0.000000 43 H 7.126880 1.780559 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): 0.3272161 0.0637436 0.0618390 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 2865.8969557681 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000052 -0.000041 0.000028 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2120 1806. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2267 208. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 5 cycles NFock= 5 Conv=0.15D-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 0.000000147 0.000000053 -0.000001121 2 9 -0.000000350 0.000001393 0.000000291 3 9 -0.000000223 0.000001201 0.000000910 4 8 -0.000000277 0.000000605 -0.000000596 5 1 -0.000000242 0.000001424 -0.000001145 6 7 -0.000000362 0.000002469 -0.000000296 7 7 -0.000000328 0.000001989 -0.000000555 8 7 -0.000000158 0.000001328 -0.000000865 9 7 0.000000141 -0.000000549 0.000000134 10 7 0.000000434 -0.000003934 0.000001042 11 6 -0.000000116 0.000003029 -0.000000910 12 6 -0.000000363 0.000002430 0.000000230 13 6 -0.000000136 0.000001035 -0.000000208 14 6 0.000000157 0.000001244 -0.000000409 15 6 -0.000000612 0.000000874 0.000000301 16 6 0.000000039 0.000000936 -0.000000036 17 6 0.000000199 0.000001676 0.000000490 18 6 -0.000000403 0.000001352 0.000001064 19 6 -0.000000179 0.000000858 0.000001393 20 6 0.000000436 0.000001457 0.000000626 21 6 -0.000000017 0.000000090 0.000000098 22 6 -0.000000105 -0.000000428 -0.000000584 23 6 -0.000000102 -0.000001046 -0.000000624 24 6 0.000000192 -0.000001124 -0.000000634 25 6 0.000000163 -0.000001710 -0.000000019 26 6 0.000000097 -0.000002283 -0.000000134 27 6 0.000000310 -0.000002787 -0.000000211 28 6 0.000000301 -0.000002784 0.000000579 29 6 0.000000247 -0.000002453 0.000000910 30 6 0.000000270 -0.000001626 0.000000589 31 6 0.000000561 -0.000003483 0.000000362 32 1 -0.000000387 0.000002965 -0.000000922 33 1 -0.000000132 0.000001921 0.000000294 34 1 -0.000000142 0.000001095 -0.000000444 35 1 0.000000002 0.000001155 0.000001467 36 1 0.000000044 0.000000047 0.000000146 37 1 0.000000079 -0.000001111 -0.000001307 38 1 0.000000212 -0.000002047 -0.000000884 39 1 0.000000350 -0.000003071 -0.000000427 40 1 0.000000326 -0.000002538 0.000001232 41 1 0.000000172 -0.000001506 0.000000838 42 1 -0.000000046 0.000000933 0.000000026 43 1 -0.000000199 0.000000919 -0.000000689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003934 RMS 0.000001158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000092 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 150 DE= 1.82D-11 DEPred=-1.52D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.10534148D-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: 0.28171 0.71829 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 -0.00000 2.55018 R5 1.84802 0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 0.00000 2.49797 R9 2.55195 -0.00000 -0.00000 0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 0.00000 2.74913 R13 2.45736 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-0.00000 0.00001 0.01646 D91 0.00694 -0.00000 0.00000 -0.00000 0.00000 0.00694 D92 -3.12609 0.00000 0.00001 0.00000 0.00001 -3.12608 D93 3.13518 -0.00000 -0.00000 0.00000 -0.00000 3.13518 D94 -0.00503 0.00000 -0.00000 0.00000 -0.00000 -0.00504 D95 -0.00548 -0.00000 -0.00000 0.00000 -0.00000 -0.00548 D96 3.13749 0.00000 -0.00000 0.00000 -0.00000 3.13749 D97 -0.00357 0.00000 -0.00000 0.00000 -0.00000 -0.00357 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12957 0.00000 -0.00001 -0.00000 -0.00001 3.12957 D100 -0.00785 0.00000 -0.00000 -0.00000 -0.00000 -0.00785 D101 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14059 D103 3.13612 -0.00000 -0.00000 -0.00000 -0.00000 3.13611 D104 -0.00314 -0.00000 -0.00000 0.00000 -0.00000 -0.00314 D105 0.00277 -0.00000 0.00000 -0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 -0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.333877D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618151 5.312584 7.284438 2 9 0 -1.114007 7.942081 3.832626 3 9 0 3.890566 9.618392 3.870315 4 8 0 3.106242 5.627734 4.901547 5 1 0 3.255466 5.388007 3.965270 6 7 0 5.272897 7.439840 0.955617 7 7 0 4.363272 6.039328 2.465104 8 7 0 4.956403 7.080661 3.087588 9 7 0 2.048750 7.544111 8.478210 10 7 0 -0.372926 9.400901 15.457662 11 6 0 4.576220 6.301025 1.188004 12 6 0 5.490136 7.904730 2.173823 13 6 0 4.935430 7.172764 4.539296 14 6 0 3.532503 6.929911 5.061230 15 6 0 2.417076 8.010123 4.922021 16 6 0 1.059369 7.519448 4.584770 17 6 0 0.115819 8.375047 4.148254 18 6 0 0.349373 9.805959 4.257554 19 6 0 1.638373 10.186016 4.202708 20 6 0 2.662322 9.349263 4.360349 21 6 0 3.065466 7.582014 6.293758 22 6 0 2.282575 6.923123 7.359869 23 6 0 0.985136 5.532049 8.862347 24 6 0 1.313425 6.768399 9.347575 25 6 0 0.950698 7.317985 10.667574 26 6 0 0.329275 6.523623 11.640386 27 6 0 -0.014746 7.054638 12.873183 28 6 0 0.265971 8.398120 13.149938 29 6 0 0.891286 9.200886 12.189899 30 6 0 1.229598 8.659339 10.958784 31 6 0 -0.087933 8.953646 14.428299 32 1 0 4.216093 5.648193 0.406205 33 1 0 6.011096 8.812994 2.439962 34 1 0 0.827475 6.468490 4.705285 35 1 0 -0.477423 10.443465 4.565404 36 1 0 3.693258 8.374110 6.689688 37 1 0 0.411268 4.748224 9.334523 38 1 0 0.117199 5.478809 11.441261 39 1 0 -0.494889 6.436607 13.623324 40 1 0 1.106906 10.240101 12.411472 41 1 0 1.713576 9.271369 10.207120 42 1 0 5.320178 8.149293 4.822484 43 1 0 5.578077 6.392598 4.956273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127763 0.000000 3 F 5.946434 5.277992 0.000000 4 O 2.826995 4.930446 4.195706 0.000000 5 H 3.701805 5.062923 4.278846 0.977932 0.000000 6 N 7.611593 7.022961 3.892608 4.852678 4.163899 7 N 5.593731 5.957447 3.873986 2.772325 1.975336 8 N 5.646554 6.176327 2.861599 2.970613 2.555111 9 N 2.567143 5.634081 5.378441 4.193246 5.145054 10 N 9.353091 11.739626 12.348735 11.737672 12.702110 11 C 6.847897 6.485814 4.320860 4.050254 3.207990 12 C 6.915914 6.809385 2.893673 4.278800 3.812731 13 C 4.690459 6.138967 2.742330 2.421625 2.517367 14 C 3.350095 4.911620 2.962165 1.379442 1.911895 15 C 3.673691 3.695939 2.421526 2.480150 2.914406 16 C 3.531387 2.338355 3.596066 2.805105 3.122444 17 C 4.633716 1.341475 3.983952 4.130109 4.337427 18 C 5.564373 2.407507 3.567238 5.047040 5.296141 19 C 5.766090 3.570406 2.346286 4.839519 5.068752 20 C 5.092677 4.064396 1.349499 3.786784 4.024854 21 C 2.868184 4.863622 3.271192 2.399817 3.204937 22 C 1.743842 5.001649 4.693304 2.898243 3.850507 23 C 1.714255 5.959258 7.075317 4.494017 5.399677 24 C 2.543381 6.138780 6.690627 4.927725 5.886103 25 C 3.989077 7.167218 7.754832 6.383603 7.345587 26 C 4.701287 8.065743 9.090346 7.343440 8.292142 27 C 6.077432 9.150279 10.142777 8.678917 9.634462 28 C 6.764098 9.429986 10.036840 9.153040 10.117114 29 C 6.301648 8.686185 8.853557 8.413889 9.368667 30 C 4.985235 7.535853 7.631967 7.028695 7.982167 31 C 8.197732 10.693193 11.302272 10.584113 11.548466 32 H 7.360165 6.738862 5.279064 4.630366 3.695598 33 H 7.417531 7.311983 2.681645 4.964217 4.653020 34 H 2.934845 2.588892 4.472313 2.436835 2.758660 35 H 6.173371 2.683119 4.499247 6.012230 6.312866 36 H 3.746029 5.608855 3.088046 3.329357 4.065824 37 H 2.444978 6.542023 8.104420 5.261911 6.109637 38 H 4.422632 8.091657 9.417732 7.191969 8.108478 39 H 6.775681 9.925096 11.156933 9.470577 10.413584 40 H 7.129395 9.154778 9.004812 9.037159 9.974841 41 H 4.921702 7.099043 6.709307 6.585187 7.511232 42 H 5.273816 6.513179 2.260236 3.356490 3.552823 43 H 4.718876 6.960422 3.799045 2.588045 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185072 6.616557 6.142316 0.000000 10 N 15.685355 14.231595 13.667626 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815400 15.418378 12 C 1.321871 2.198724 1.341240 7.191556 14.597067 13 C 3.609427 2.431935 1.454778 4.897537 12.343174 14 C 4.488324 2.867609 2.438336 3.775516 11.377344 15 C 4.920701 3.702452 3.267603 3.605456 10.987178 16 C 5.561556 4.195177 4.197733 4.017258 11.127044 17 C 6.137019 5.131222 5.121689 4.814062 11.366351 18 C 6.382977 5.788935 5.479124 5.081120 11.230681 19 C 5.594180 5.257315 4.679321 5.042617 11.460179 20 C 4.696083 4.176224 3.468325 4.537822 11.505031 21 C 5.778296 4.326981 3.755865 2.409768 9.955301 22 C 7.086852 5.391579 5.042476 1.300380 8.874982 23 C 9.194615 7.252162 7.177535 2.308080 7.765985 24 C 9.303397 7.563168 7.249568 1.377761 6.863455 25 C 10.631009 8.975585 8.576607 2.459708 5.388456 26 C 11.808604 10.034614 9.740173 3.741303 4.831502 27 C 13.043617 11.336931 10.975923 4.879896 3.508956 28 C 13.217000 11.684069 11.179747 5.072738 2.596025 29 C 12.186422 10.799156 10.191791 4.226258 3.509489 30 C 10.858121 9.424806 8.850821 2.840421 4.833001 31 C 14.578863 13.092918 12.552495 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570249 16.176782 33 H 2.152620 3.226325 2.129031 7.332850 14.510750 34 H 5.896212 4.207666 4.476577 4.108946 11.209531 35 H 7.424184 6.873137 6.558876 5.486151 10.942538 36 H 6.020606 4.873114 4.030344 2.567512 9.719337 37 H 10.054168 8.029583 8.069865 3.351359 7.730148 38 H 11.848021 9.945588 9.786097 4.095856 5.635113 39 H 13.955094 12.176429 11.879947 5.845414 3.488081 40 H 12.507340 11.277439 10.570502 4.860656 3.489045 41 H 10.080355 8.798055 8.124214 2.466756 5.651412 42 H 3.931694 3.305277 2.069824 4.942957 12.127859 43 H 4.146697 2.794006 2.086120 5.117243 12.439593 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060384 3.622115 1.516442 0.000000 15 C 4.639591 4.124002 2.681372 1.558979 0.000000 16 C 5.038929 5.058932 3.891799 2.586689 1.482521 17 C 5.741065 5.744811 4.982675 3.820428 2.455131 18 C 6.290702 5.863791 5.295754 4.364615 2.818145 19 C 5.728223 4.914948 4.479237 3.863549 2.420392 20 C 4.797763 3.855398 3.152172 2.664904 1.472724 21 C 5.476498 4.791349 2.596610 1.470540 1.576499 22 C 6.613602 6.176331 3.880154 2.616507 2.672594 23 C 8.507805 8.406009 6.081574 4.784515 4.870059 24 C 8.800162 8.378476 6.033405 4.829404 4.727097 25 C 10.200042 9.648552 7.311291 6.184449 5.969982 26 C 11.284431 10.870039 8.489024 7.328781 7.190620 27 C 12.577293 12.062449 9.693909 8.580510 8.369449 28 C 12.886579 12.165954 9.871601 8.846077 8.513308 29 C 11.959499 11.097351 8.888200 7.934184 7.521170 30 C 10.593850 9.792709 7.559956 6.563188 6.186606 31 C 14.286221 13.505082 11.233792 10.244269 9.875961 32 H 1.080321 3.136817 4.463654 4.876408 5.404422 33 H 3.152183 1.080358 2.873084 4.069456 4.440968 34 H 5.143190 5.496498 4.171192 2.767089 2.224958 35 H 7.355674 6.912061 6.324329 5.354476 3.798217 36 H 5.945236 4.882839 2.758698 2.182529 2.210378 37 H 9.280290 9.329204 7.024289 5.723888 5.842382 38 H 11.211074 10.983576 8.586149 7.380704 7.361893 39 H 13.430254 13.002576 10.608952 9.474845 9.309574 40 H 12.390266 11.378757 9.275630 8.418250 7.923460 41 H 9.917767 8.981311 6.848993 5.938948 5.478861 42 H 4.144757 2.665351 1.087123 2.177080 2.908140 43 H 3.900250 3.168013 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090795 4.137316 4.655360 4.585753 3.876530 23 C 4.717302 5.573241 6.314636 6.618033 6.136128 24 C 4.828347 5.572119 6.005371 6.185091 5.775188 25 C 6.087109 6.657021 6.902171 7.105841 6.843744 26 C 7.162851 7.720451 8.079625 8.393206 8.150232 27 C 8.370637 8.825243 9.051598 9.365653 9.214138 28 C 8.646598 9.002966 9.003525 9.226754 9.159916 29 C 7.790602 8.121047 7.973825 8.082316 8.028726 30 C 6.477375 6.906854 6.855364 6.938472 6.787344 31 C 10.013406 10.298330 10.215759 10.443254 10.444330 32 H 5.561196 6.184733 6.860863 6.453675 5.634481 33 H 5.549149 6.153401 6.028658 4.910516 3.897403 34 H 1.082964 2.109905 3.401139 3.837986 3.432855 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700084 2.727558 37 H 5.537136 6.335497 7.166599 7.576997 7.139973 38 H 7.215495 7.847047 8.389504 8.767463 8.461524 39 H 9.234919 9.690586 9.989143 10.361317 10.210497 40 H 8.286222 8.528859 8.200531 8.226128 8.248242 41 H 5.925203 6.329776 6.127330 6.074141 5.923758 42 H 4.313665 5.252705 5.269971 4.253005 2.952574 43 H 4.671886 5.866793 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613505 2.216791 1.368131 0.000000 25 C 4.865411 3.587579 2.539606 1.475132 0.000000 26 C 6.098637 4.722055 3.021733 2.507080 1.401264 27 C 7.283864 5.974245 4.405093 3.778345 2.422013 28 C 7.450531 6.306124 5.207207 4.267449 2.792432 29 C 6.489398 5.518430 4.953966 3.764838 2.422049 30 C 5.127720 4.132238 3.772898 2.485695 1.400650 31 C 8.831538 7.726903 6.621074 5.705512 4.230508 32 H 6.302927 7.329215 9.053116 9.467230 10.897096 33 H 5.004376 6.455925 8.790444 8.600208 9.774266 34 H 2.961720 3.061180 4.264146 4.677279 6.023762 35 H 4.871055 5.274413 6.687661 6.291455 7.003187 36 H 1.085495 2.131791 4.486835 3.912323 4.945767 37 H 4.931672 3.482992 1.080118 2.212502 2.944771 38 H 6.293850 4.840729 2.721571 2.734506 2.162378 39 H 8.228647 6.868906 5.067110 4.654258 3.406319 40 H 6.951821 6.156560 5.897192 4.634958 3.406515 41 H 4.471681 3.734281 4.039995 2.676527 2.147024 42 H 2.751396 4.143531 6.477890 6.199789 7.344965 43 H 3.084929 4.113279 6.090407 6.132863 7.408639 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919755 13.240228 13.622346 12.748781 11.372910 33 H 11.053149 12.175988 12.160681 11.019264 9.770192 34 H 6.953191 8.232099 8.680491 7.968030 6.638356 35 H 8.128425 8.984287 8.856089 7.845399 6.853636 36 H 6.264989 7.329796 7.313119 6.227915 4.937222 37 H 2.911317 4.245368 5.282068 5.311289 4.313318 38 H 1.084556 2.133318 3.385866 3.874729 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604401 9.719745 9.744405 8.660239 7.392373 43 H 8.499673 9.715731 9.968788 9.065199 7.750969 31 32 33 34 35 31 C 0.000000 32 H 15.035617 0.000000 33 H 13.451325 4.168234 0.000000 34 H 10.077250 5.535134 6.123586 0.000000 35 H 9.982382 7.894471 7.019744 4.186019 0.000000 36 H 8.632459 6.869217 4.860572 3.972651 5.117557 37 H 6.624298 9.746872 9.768080 4.956046 7.481313 38 H 4.586825 11.772939 11.264022 6.845242 8.501694 39 H 2.673777 14.053725 13.154567 9.015602 9.904602 40 H 2.673985 13.224186 11.203513 8.584197 8.007012 41 H 4.600515 10.744670 8.888617 6.237907 6.164677 42 H 11.052888 5.194038 2.567932 4.798251 6.240312 43 H 11.330574 4.807521 3.518188 4.757832 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560005 0.000000 38 H 6.614258 2.249128 0.000000 39 H 8.328854 4.697401 2.460371 0.000000 40 H 6.550568 6.333423 4.958905 4.301268 0.000000 41 H 4.134796 4.787094 4.295933 4.958190 2.483075 42 H 2.486738 7.484863 8.832366 10.686585 8.928375 43 H 3.237848 6.969142 8.527090 10.583035 9.506558 41 42 43 41 H 0.000000 42 H 6.577305 0.000000 43 H 7.126926 1.780559 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): 0.3272164 0.0637436 0.0618389 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 2865.8971685181 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000047 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1789. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2854 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1789. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2062 703. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 -0.000000004 -0.000000133 -0.000001027 2 9 -0.000000151 0.000001488 0.000000336 3 9 -0.000000137 0.000001361 0.000000864 4 8 -0.000000145 0.000000870 -0.000000946 5 1 -0.000000213 0.000001356 -0.000001073 6 7 -0.000000313 0.000002682 -0.000000238 7 7 -0.000000280 0.000002043 -0.000000798 8 7 -0.000000193 0.000001701 -0.000000415 9 7 0.000000084 -0.000000698 -0.000000053 10 7 0.000000468 -0.000003912 0.000000979 11 6 -0.000000311 0.000002645 -0.000000777 12 6 -0.000000228 0.000002114 0.000000025 13 6 -0.000000128 0.000001048 -0.000000321 14 6 -0.000000073 0.000000886 -0.000000375 15 6 -0.000000143 0.000000904 0.000000177 16 6 -0.000000107 0.000001107 0.000000011 17 6 -0.000000120 0.000001360 0.000000468 18 6 -0.000000133 0.000001236 0.000001129 19 6 -0.000000074 0.000001264 0.000001232 20 6 -0.000000028 0.000001183 0.000000776 21 6 -0.000000040 0.000000253 -0.000000000 22 6 0.000000007 -0.000000236 -0.000000330 23 6 0.000000052 -0.000000913 -0.000000881 24 6 0.000000112 -0.000001126 -0.000000352 25 6 0.000000189 -0.000001704 -0.000000066 26 6 0.000000216 -0.000002181 -0.000000345 27 6 0.000000306 -0.000002641 -0.000000111 28 6 0.000000327 -0.000002849 0.000000497 29 6 0.000000256 -0.000002464 0.000000897 30 6 0.000000221 -0.000001829 0.000000551 31 6 0.000000449 -0.000003490 0.000000621 32 1 -0.000000381 0.000002979 -0.000001005 33 1 -0.000000202 0.000001980 0.000000363 34 1 -0.000000141 0.000001044 -0.000000449 35 1 -0.000000052 0.000001150 0.000001464 36 1 0.000000009 0.000000071 0.000000271 37 1 0.000000060 -0.000001096 -0.000001232 38 1 0.000000184 -0.000002072 -0.000000884 39 1 0.000000319 -0.000003058 -0.000000421 40 1 0.000000342 -0.000002545 0.000001273 41 1 0.000000217 -0.000001518 0.000000799 42 1 -0.000000090 0.000000902 0.000000090 43 1 -0.000000129 0.000000838 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003912 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000020 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 151 DE= -1.05D-11 DEPred=-3.33D-11 R= 3.14D-01 Trust test= 3.14D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-6.25172257D-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: 0.93582 0.06418 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 0.00000 -0.00000 0.00000 0.00000 2.18821 R16 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 -0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.057584D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618169 5.312576 7.284444 2 9 0 -1.114006 7.942082 3.832642 3 9 0 3.890569 9.618389 3.870316 4 8 0 3.106245 5.627731 4.901547 5 1 0 3.255461 5.388008 3.965268 6 7 0 5.272890 7.439846 0.955612 7 7 0 4.363257 6.039337 2.465097 8 7 0 4.956400 7.080662 3.087582 9 7 0 2.048755 7.544109 8.478211 10 7 0 -0.372947 9.400910 15.457650 11 6 0 4.576203 6.301037 1.187997 12 6 0 5.490137 7.904729 2.173819 13 6 0 4.935432 7.172760 4.539291 14 6 0 3.532507 6.929907 5.061230 15 6 0 2.417081 8.010121 4.922026 16 6 0 1.059373 7.519447 4.584779 17 6 0 0.115822 8.375047 4.148267 18 6 0 0.349377 9.805959 4.257567 19 6 0 1.638377 10.186013 4.202717 20 6 0 2.662327 9.349260 4.360354 21 6 0 3.065475 7.582009 6.293760 22 6 0 2.282585 6.923118 7.359872 23 6 0 0.985150 5.532042 8.862352 24 6 0 1.313433 6.768396 9.347576 25 6 0 0.950699 7.317984 10.667573 26 6 0 0.329273 6.523624 11.640384 27 6 0 -0.014754 7.054641 12.873179 28 6 0 0.265961 8.398125 13.149932 29 6 0 0.891279 9.200889 12.189893 30 6 0 1.229596 8.659340 10.958781 31 6 0 -0.087949 8.953654 14.428289 32 1 0 4.216067 5.648211 0.406196 33 1 0 6.011106 8.812988 2.439960 34 1 0 0.827478 6.468489 4.705295 35 1 0 -0.477417 10.443465 4.565421 36 1 0 3.693268 8.374105 6.689689 37 1 0 0.411285 4.748216 9.334529 38 1 0 0.117198 5.478809 11.441261 39 1 0 -0.494899 6.436612 13.623319 40 1 0 1.106897 10.240105 12.411464 41 1 0 1.713577 9.271368 10.207117 42 1 0 5.320184 8.149288 4.822479 43 1 0 5.578080 6.392592 4.956264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127769 0.000000 3 F 5.946436 5.277992 0.000000 4 O 2.826994 4.930446 4.195706 0.000000 5 H 3.701803 5.062917 4.278844 0.977932 0.000000 6 N 7.611595 7.022962 3.892603 4.852681 4.163903 7 N 5.593729 5.957435 3.873976 2.772325 1.975337 8 N 5.646553 6.176325 2.861595 2.970614 2.555113 9 N 2.567142 5.634070 5.378440 4.193246 5.145053 10 N 9.353091 11.739597 12.348731 11.737673 12.702109 11 C 6.847897 6.485804 4.320851 4.050255 3.207993 12 C 6.915915 6.809390 2.893673 4.278803 3.812735 13 C 4.690457 6.138967 2.742329 2.421625 2.517369 14 C 3.350095 4.911620 2.962164 1.379442 1.911895 15 C 3.673693 3.695939 2.421526 2.480150 2.914403 16 C 3.531391 2.338355 3.596065 2.805105 3.122439 17 C 4.633722 1.341475 3.983952 4.130109 4.337421 18 C 5.564378 2.407507 3.567238 5.047040 5.296136 19 C 5.766094 3.570406 2.346286 4.839518 5.068747 20 C 5.092680 4.064397 1.349499 3.786784 4.024851 21 C 2.868184 4.863622 3.271193 2.399817 3.204936 22 C 1.743842 5.001647 4.693304 2.898242 3.850505 23 C 1.714255 5.959255 7.075317 4.494016 5.399675 24 C 2.543381 6.138770 6.690626 4.927724 5.886101 25 C 3.989077 7.167201 7.754830 6.383603 7.345585 26 C 4.701287 8.065725 9.090344 7.343441 8.292141 27 C 6.077432 9.150257 10.142775 8.678918 9.634461 28 C 6.764098 9.429961 10.036837 9.153040 10.117112 29 C 6.301649 8.686162 8.853554 8.413889 9.368665 30 C 4.985235 7.535833 7.631965 7.028694 7.982166 31 C 8.197731 10.693166 11.302268 10.584113 11.548464 32 H 7.360165 6.738847 5.279052 4.630367 3.695600 33 H 7.417534 7.311995 2.681654 4.964221 4.653024 34 H 2.934849 2.588891 4.472313 2.436835 2.758655 35 H 6.173377 2.683120 4.499247 6.012230 6.312861 36 H 3.746028 5.608855 3.088047 3.329357 4.065824 37 H 2.444978 6.542022 8.104420 5.261909 6.109635 38 H 4.422632 8.091641 9.417731 7.191970 8.108478 39 H 6.775681 9.925074 11.156931 9.470578 10.413584 40 H 7.129395 9.154753 9.004808 9.037159 9.974839 41 H 4.921702 7.099025 6.709304 6.585187 7.511230 42 H 5.273814 6.513180 2.260237 3.356490 3.552824 43 H 4.718872 6.960421 3.799045 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616555 6.142317 0.000000 10 N 15.685354 14.231593 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418375 12 C 1.321871 2.198724 1.341240 7.191558 14.597070 13 C 3.609427 2.431936 1.454778 4.897540 12.343181 14 C 4.488326 2.867607 2.438336 3.775517 11.377345 15 C 4.920702 3.702445 3.267602 3.605451 10.987170 16 C 5.561557 4.195167 4.197732 4.017251 11.127029 17 C 6.137019 5.131210 5.121688 4.814053 11.366329 18 C 6.382976 5.788923 5.479121 5.081111 11.230658 19 C 5.594177 5.257302 4.679318 5.042610 11.460162 20 C 4.696081 4.176213 3.468322 4.537818 11.505022 21 C 5.778297 4.326978 3.755865 2.409768 9.955301 22 C 7.086853 5.391576 5.042477 1.300380 8.874982 23 C 9.194616 7.252161 7.177536 2.308080 7.765985 24 C 9.303398 7.563166 7.249569 1.377761 6.863454 25 C 10.631009 8.975584 8.576609 2.459708 5.388456 26 C 11.808606 10.034613 9.740176 3.741303 4.831501 27 C 13.043617 11.336931 10.975926 4.879896 3.508956 28 C 13.216999 11.684067 11.179750 5.072738 2.596025 29 C 12.186421 10.799153 10.191793 4.226258 3.509488 30 C 10.858120 9.424803 8.850823 2.840420 4.833000 31 C 14.578862 13.092916 12.552497 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570245 16.176775 33 H 2.152619 3.226325 2.129031 7.332855 14.510756 34 H 5.896214 4.207659 4.476578 4.108938 11.209516 35 H 7.424182 6.873124 6.558874 5.486141 10.942508 36 H 6.020605 4.873111 4.030344 2.567514 9.719340 37 H 10.054170 8.029582 8.069865 3.351359 7.730148 38 H 11.848023 9.945589 9.786100 4.095856 5.635113 39 H 13.955095 12.176430 11.879950 5.845414 3.488080 40 H 12.507338 11.277436 10.570503 4.860656 3.489045 41 H 10.080353 8.798051 8.124215 2.466756 5.651412 42 H 3.931693 3.305277 2.069824 4.942961 12.127866 43 H 4.146697 2.794011 2.086120 5.117249 12.439606 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060383 3.622117 1.516442 0.000000 15 C 4.639585 4.124006 2.681372 1.558979 0.000000 16 C 5.038923 5.058936 3.891799 2.586688 1.482521 17 C 5.741056 5.744816 4.982674 3.820428 2.455131 18 C 6.290691 5.863795 5.295754 4.364615 2.818145 19 C 5.728211 4.914950 4.479236 3.863548 2.420392 20 C 4.797753 3.855401 3.152171 2.664904 1.472724 21 C 5.476496 4.791351 2.596611 1.470540 1.576498 22 C 6.613601 6.176333 3.880155 2.616507 2.672593 23 C 8.507805 8.406011 6.081574 4.784515 4.870058 24 C 8.800161 8.378478 6.033407 4.829404 4.727093 25 C 10.200040 9.648555 7.311295 6.184450 5.969977 26 C 11.284430 10.870042 8.489029 7.328782 7.190615 27 C 12.577292 12.062452 9.693915 8.580511 8.369443 28 C 12.886576 12.165956 9.871607 8.846078 8.513301 29 C 11.959495 11.097353 8.888206 7.934185 7.521162 30 C 10.593847 9.792711 7.559960 6.563189 6.186599 31 C 14.286218 13.505084 11.233799 10.244269 9.875953 32 H 1.080321 3.136817 4.463654 4.876406 5.404414 33 H 3.152182 1.080358 2.873084 4.069459 4.440976 34 H 5.143186 5.496502 4.171192 2.767089 2.224958 35 H 7.355663 6.912065 6.324329 5.354476 3.798217 36 H 5.945233 4.882840 2.758698 2.182529 2.210378 37 H 9.280290 9.329205 7.024289 5.723888 5.842381 38 H 11.211075 10.983580 8.586154 7.380706 7.361889 39 H 13.430253 13.002579 10.608958 9.474847 9.309568 40 H 12.390261 11.378758 9.275635 8.418250 7.923452 41 H 9.917763 8.981312 6.848997 5.938948 5.478854 42 H 4.144756 2.665350 1.087123 2.177080 2.908141 43 H 3.900253 3.168010 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090793 4.137314 4.655358 4.585751 3.876529 23 C 4.717300 5.573240 6.314635 6.618032 6.136128 24 C 4.828340 5.572110 6.005363 6.185085 5.775185 25 C 6.087099 6.657007 6.902157 7.105832 6.843739 26 C 7.162840 7.720437 8.079611 8.393196 8.150227 27 C 8.370625 8.825225 9.051580 9.365641 9.214131 28 C 8.646585 9.002946 9.003505 9.226739 9.159908 29 C 7.790589 8.121028 7.973805 8.082302 8.028718 30 C 6.477364 6.906838 6.855347 6.938460 6.787337 31 C 10.013391 10.298308 10.215736 10.443238 10.444321 32 H 5.561186 6.184718 6.860847 6.453659 5.634469 33 H 5.549158 6.153413 6.028671 4.910527 3.897413 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700084 2.727558 37 H 5.537135 6.335496 7.166599 7.576997 7.139973 38 H 7.215486 7.847035 8.389493 8.767455 8.461519 39 H 9.234907 9.690569 9.989125 10.361304 10.210491 40 H 8.286208 8.528839 8.200510 8.226112 8.248233 41 H 5.925192 6.329761 6.127314 6.074129 5.923751 42 H 4.313666 5.252706 5.269972 4.253006 2.952575 43 H 4.671886 5.866792 6.283199 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613505 2.216791 1.368131 0.000000 25 C 4.865411 3.587579 2.539606 1.475132 0.000000 26 C 6.098637 4.722055 3.021733 2.507080 1.401264 27 C 7.283864 5.974246 4.405093 3.778345 2.422013 28 C 7.450531 6.306124 5.207207 4.267449 2.792432 29 C 6.489398 5.518430 4.953966 3.764838 2.422049 30 C 5.127720 4.132238 3.772898 2.485695 1.400650 31 C 8.831537 7.726902 6.621074 5.705512 4.230507 32 H 6.302924 7.329212 9.053115 9.467227 10.897092 33 H 5.004380 6.455929 8.790447 8.600213 9.774271 34 H 2.961719 3.061177 4.264143 4.677272 6.023752 35 H 4.871054 5.274411 6.687660 6.291446 7.003171 36 H 1.085495 2.131792 4.486835 3.912325 4.945769 37 H 4.931672 3.482992 1.080118 2.212502 2.944772 38 H 6.293851 4.840729 2.721570 2.734506 2.162379 39 H 8.228648 6.868906 5.067110 4.654258 3.406319 40 H 6.951820 6.156559 5.897192 4.634958 3.406515 41 H 4.471680 3.734280 4.039995 2.676528 2.147024 42 H 2.751396 4.143532 6.477890 6.199792 7.344969 43 H 3.084930 4.113281 6.090409 6.132868 7.408647 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919752 13.240224 13.622341 12.748775 11.372904 33 H 11.053154 12.175994 12.160687 11.019269 9.770197 34 H 6.953180 8.232087 8.680478 7.968017 6.638345 35 H 8.128408 8.984265 8.856063 7.845374 6.853616 36 H 6.264992 7.329799 7.313122 6.227918 4.937224 37 H 2.911317 4.245368 5.282069 5.311289 4.313319 38 H 1.084556 2.133318 3.385866 3.874729 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604406 9.719751 9.744411 8.660245 7.392378 43 H 8.499683 9.715742 9.968800 9.065210 7.750979 31 32 33 34 35 31 C 0.000000 32 H 15.035611 0.000000 33 H 13.451330 4.168234 0.000000 34 H 10.077235 5.535128 6.123595 0.000000 35 H 9.982354 7.894454 7.019756 4.186019 0.000000 36 H 8.632462 6.869214 4.860575 3.972650 5.117556 37 H 6.624298 9.746871 9.768083 4.956044 7.481313 38 H 4.586825 11.772938 11.264027 6.845232 8.501679 39 H 2.673777 14.053723 13.154573 9.015590 9.904580 40 H 2.673985 13.224178 11.203519 8.584184 8.006984 41 H 4.600514 10.744663 8.888622 6.237897 6.164657 42 H 11.052894 5.194037 2.567931 4.798252 6.240313 43 H 11.330586 4.807525 3.518183 4.757832 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614261 2.249127 0.000000 39 H 8.328856 4.697400 2.460371 0.000000 40 H 6.550571 6.333423 4.958905 4.301268 0.000000 41 H 4.134798 4.787095 4.295933 4.958190 2.483074 42 H 2.486739 7.484863 8.832371 10.686591 8.928381 43 H 3.237850 6.969143 8.527099 10.583046 9.506569 41 42 43 41 H 0.000000 42 H 6.577309 0.000000 43 H 7.126934 1.780559 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): 0.3272170 0.0637437 0.0618390 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 2865.8976586820 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000017 -0.000010 0.000006 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2666. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2100 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3117 509. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000091 -0.000000219 -0.000001020 2 9 -0.000000093 0.000001517 0.000000335 3 9 -0.000000073 0.000001415 0.000000847 4 8 -0.000000128 0.000000972 -0.000001040 5 1 -0.000000179 0.000001321 -0.000001072 6 7 -0.000000298 0.000002741 -0.000000200 7 7 -0.000000210 0.000002008 -0.000000906 8 7 -0.000000236 0.000001817 -0.000000264 9 7 0.000000077 -0.000000791 0.000000020 10 7 0.000000498 -0.000003925 0.000000947 11 6 -0.000000358 0.000002475 -0.000000674 12 6 -0.000000233 0.000002100 -0.000000071 13 6 -0.000000129 0.000001033 -0.000000373 14 6 -0.000000138 0.000000784 -0.000000378 15 6 0.000000016 0.000000869 0.000000157 16 6 -0.000000176 0.000001137 0.000000039 17 6 -0.000000208 0.000001269 0.000000457 18 6 0.000000013 0.000001252 0.000001135 19 6 -0.000000090 0.000001325 0.000001204 20 6 -0.000000224 0.000001163 0.000000819 21 6 -0.000000030 0.000000310 -0.000000074 22 6 0.000000025 -0.000000167 -0.000000269 23 6 0.000000081 -0.000000802 -0.000000949 24 6 0.000000096 -0.000001109 -0.000000277 25 6 0.000000190 -0.000001731 -0.000000072 26 6 0.000000260 -0.000002112 -0.000000502 27 6 0.000000293 -0.000002803 -0.000000145 28 6 0.000000358 -0.000002898 0.000000410 29 6 0.000000354 -0.000002372 0.000000708 30 6 0.000000214 -0.000001945 0.000000517 31 6 0.000000335 -0.000003365 0.000000975 32 1 -0.000000357 0.000002970 -0.000001027 33 1 -0.000000226 0.000002025 0.000000389 34 1 -0.000000134 0.000001030 -0.000000456 35 1 -0.000000073 0.000001140 0.000001455 36 1 -0.000000005 0.000000090 0.000000318 37 1 0.000000064 -0.000001080 -0.000001217 38 1 0.000000195 -0.000002060 -0.000000862 39 1 0.000000323 -0.000003066 -0.000000368 40 1 0.000000326 -0.000002515 0.000001304 41 1 0.000000187 -0.000001522 0.000000800 42 1 -0.000000106 0.000000902 0.000000119 43 1 -0.000000109 0.000000816 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003925 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000038 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 152 DE= 1.36D-12 DEPred=-2.06D-12 R=-6.63D-01 Trust test=-6.63D-01 RLast= 3.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.57120376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.26676817D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 -0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 -0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 -0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 0.00000 -0.00000 -0.00000 2.51659 R32 2.79248 0.00000 0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 -0.00000 0.00000 -0.00000 -0.00000 2.58539 R35 2.04113 -0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78760 -0.00000 0.00000 -0.00000 -0.00000 2.78759 R37 2.64801 -0.00000 0.00000 -0.00000 -0.00000 2.64801 R38 2.64685 -0.00000 0.00000 -0.00000 -0.00000 2.64685 R39 2.61856 0.00000 0.00000 0.00000 0.00000 2.61856 R40 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R41 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R42 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R43 2.64368 0.00000 0.00000 0.00000 0.00000 2.64368 R44 2.71757 0.00000 0.00000 0.00000 0.00000 2.71757 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 A1 1.55344 -0.00000 0.00000 0.00000 0.00000 1.55344 A2 1.87034 0.00000 0.00000 0.00000 0.00000 1.87034 A3 1.79467 0.00000 0.00000 0.00000 0.00000 1.79467 A4 1.79475 0.00000 0.00000 -0.00000 -0.00000 1.79475 A5 1.91189 -0.00000 0.00000 0.00000 0.00000 1.91189 A6 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09724 A7 2.27402 0.00000 0.00000 0.00000 0.00000 2.27403 A8 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99894 -0.00000 0.00000 -0.00000 -0.00000 1.99894 A10 2.15931 0.00000 0.00000 0.00000 0.00000 2.15931 A11 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21673 0.00000 0.00000 0.00000 0.00000 2.21673 A14 2.14194 -0.00000 0.00000 0.00000 0.00000 2.14194 A15 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A16 1.88779 0.00000 0.00000 0.00000 0.00000 1.88779 A17 1.90383 -0.00000 0.00000 -0.00000 -0.00000 1.90382 A18 1.96234 -0.00000 0.00000 0.00000 0.00000 1.96234 A19 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A20 1.91090 0.00000 0.00000 -0.00000 -0.00000 1.91090 A21 1.97927 -0.00000 0.00000 0.00000 0.00000 1.97927 A22 2.00717 0.00000 0.00000 -0.00000 -0.00000 2.00717 A23 2.00148 0.00000 0.00000 -0.00000 -0.00000 2.00148 A24 2.11791 -0.00000 0.00000 0.00000 0.00000 2.11792 A25 2.10747 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 2.18367 A45 2.03266 0.00000 0.00000 -0.00000 -0.00000 2.03266 A46 2.13050 0.00000 0.00000 0.00000 0.00000 2.13050 A47 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A48 1.94832 -0.00000 0.00000 -0.00000 -0.00000 1.94832 A49 1.99295 -0.00000 0.00000 0.00000 0.00000 1.99295 A50 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A51 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A52 1.93215 0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.10095 -0.00000 0.00000 0.00000 0.00000 2.10096 A54 2.25007 -0.00000 0.00000 -0.00000 -0.00000 2.25007 A55 1.99661 -0.00000 0.00000 0.00000 0.00000 1.99662 A56 2.07843 -0.00000 0.00000 0.00000 0.00000 2.07843 A57 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20811 A58 2.11656 0.00000 0.00000 -0.00000 -0.00000 2.11656 A59 2.08734 -0.00000 0.00000 -0.00000 -0.00000 2.08734 A60 2.07928 0.00000 0.00000 0.00000 0.00000 2.07928 A61 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A62 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A63 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A64 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A65 2.10262 0.00000 0.00000 0.00000 0.00000 2.10262 A66 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A67 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09970 A68 2.09098 0.00000 0.00000 -0.00000 -0.00000 2.09098 A69 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A70 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A71 2.09284 -0.00000 0.00000 0.00000 0.00000 2.09284 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 2.10591 0.00000 0.00000 -0.00000 -0.00000 2.10591 A74 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A75 2.09932 -0.00000 0.00000 0.00000 0.00000 2.09932 A76 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A77 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00908 -0.00000 0.00000 0.00000 0.00000 0.00908 D2 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D3 -0.01021 -0.00000 0.00000 -0.00000 -0.00000 -0.01021 D4 3.12743 0.00000 0.00000 -0.00001 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D96 3.13749 0.00000 0.00000 -0.00000 -0.00000 3.13748 D97 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12957 -0.00000 0.00000 -0.00001 -0.00001 3.12956 D100 -0.00785 -0.00000 0.00000 -0.00001 -0.00001 -0.00786 D101 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D103 3.13611 -0.00000 0.00000 -0.00001 -0.00001 3.13611 D104 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000379 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-1.843929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618089 5.312607 7.284417 2 9 0 -1.113998 7.942128 3.832581 3 9 0 3.890593 9.618387 3.870325 4 8 0 3.106215 5.627736 4.901545 5 1 0 3.255447 5.388006 3.965270 6 7 0 5.272919 7.439820 0.955633 7 7 0 4.363279 6.039312 2.465113 8 7 0 4.956409 7.080643 3.087601 9 7 0 2.048737 7.544113 8.478210 10 7 0 -0.372888 9.400875 15.457686 11 6 0 4.576237 6.301008 1.188015 12 6 0 5.490150 7.904710 2.173841 13 6 0 4.935424 7.172745 4.539309 14 6 0 3.532490 6.929908 5.061231 15 6 0 2.417074 8.010131 4.922014 16 6 0 1.059367 7.519471 4.584747 17 6 0 0.115830 8.375081 4.148224 18 6 0 0.349397 9.805990 4.257529 19 6 0 1.638402 10.186033 4.202697 20 6 0 2.662341 9.349269 4.360346 21 6 0 3.065449 7.582015 6.293755 22 6 0 2.282546 6.923131 7.359862 23 6 0 0.985082 5.532069 8.862330 24 6 0 1.313402 6.768406 9.347569 25 6 0 0.950691 7.317985 10.667575 26 6 0 0.329372 6.523590 11.640427 27 6 0 -0.014638 7.054598 12.873230 28 6 0 0.265987 8.398107 13.149952 29 6 0 0.891201 9.200906 12.189873 30 6 0 1.229502 8.659365 10.958753 31 6 0 -0.087904 8.953627 14.428318 32 1 0 4.216113 5.648177 0.406213 33 1 0 6.011112 8.812973 2.439984 34 1 0 0.827460 6.468515 4.705257 35 1 0 -0.477395 10.443504 4.565372 36 1 0 3.693245 8.374106 6.689690 37 1 0 0.411192 4.748255 9.334498 38 1 0 0.117378 5.478754 11.441330 39 1 0 -0.494698 6.436542 13.623403 40 1 0 1.106751 10.240141 12.411421 41 1 0 1.713404 9.271420 10.207059 42 1 0 5.320181 8.149270 4.822500 43 1 0 5.578058 6.392572 4.956292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127753 0.000000 3 F 5.946430 5.277992 0.000000 4 O 2.826996 4.930445 4.195706 0.000000 5 H 3.701805 5.062923 4.278848 0.977932 0.000000 6 N 7.611591 7.022952 3.892609 4.852677 4.163898 7 N 5.593733 5.957452 3.873994 2.772328 1.975338 8 N 5.646556 6.176325 2.861602 2.970613 2.555111 9 N 2.567143 5.634108 5.378442 4.193244 5.145053 10 N 9.353088 11.739688 12.348745 11.737668 12.702109 11 C 6.847897 6.485813 4.320867 4.050254 3.207991 12 C 6.915912 6.809375 2.893671 4.278799 3.812731 13 C 4.690463 6.138967 2.742330 2.421626 2.517367 14 C 3.350097 4.911621 2.962163 1.379442 1.911896 15 C 3.673685 3.695938 2.421526 2.480149 2.914407 16 C 3.531379 2.338355 3.596065 2.805104 3.122444 17 C 4.633706 1.341475 3.983952 4.130109 4.337428 18 C 5.564362 2.407507 3.567238 5.047040 5.296142 19 C 5.766081 3.570406 2.346286 4.839518 5.068754 20 C 5.092671 4.064396 1.349499 3.786784 4.024856 21 C 2.868184 4.863624 3.271190 2.399817 3.204937 22 C 1.743842 5.001657 4.693302 2.898241 3.850506 23 C 1.714255 5.959270 7.075316 4.494016 5.399677 24 C 2.543381 6.138810 6.690628 4.927722 5.886101 25 C 3.989076 7.167262 7.754836 6.383599 7.345585 26 C 4.701287 8.065856 9.090354 7.343429 8.292135 27 C 6.077431 9.150390 10.142787 8.678907 9.634456 28 C 6.764095 9.430041 10.036848 9.153036 10.117112 29 C 6.301646 8.686178 8.853560 8.413891 9.368669 30 C 4.985232 7.535831 7.631968 7.028698 7.982171 31 C 8.197729 10.693252 11.302281 10.584109 11.548464 32 H 7.360165 6.738865 5.279072 4.630367 3.695600 33 H 7.417529 7.311969 2.681636 4.964215 4.653018 34 H 2.934839 2.588891 4.472313 2.436835 2.758659 35 H 6.173359 2.683120 4.499247 6.012229 6.312867 36 H 3.746031 5.608856 3.088041 3.329356 4.065824 37 H 2.444980 6.542027 8.104418 5.261912 6.109638 38 H 4.422631 8.091821 9.417740 7.191950 8.108464 39 H 6.775680 9.925246 11.156946 9.470563 10.413575 40 H 7.129392 9.154730 9.004813 9.037166 9.974847 41 H 4.921699 7.098956 6.709301 6.585198 7.511240 42 H 5.273820 6.513179 2.260235 3.356490 3.552823 43 H 4.718882 6.960421 3.799045 2.588045 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185071 6.616559 6.142314 0.000000 10 N 15.685357 14.231596 13.667622 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815402 15.418383 12 C 1.321871 2.198724 1.341240 7.191552 14.597064 13 C 3.609427 2.431935 1.454778 4.897531 12.343164 14 C 4.488323 2.867612 2.438336 3.775515 11.377343 15 C 4.920699 3.702459 3.267604 3.605465 10.987195 16 C 5.561550 4.195182 4.197732 4.017277 11.127077 17 C 6.137012 5.131228 5.121689 4.814085 11.366400 18 C 6.382973 5.788943 5.479125 5.081141 11.230732 19 C 5.594178 5.257323 4.679323 5.042631 11.460216 20 C 4.696082 4.176232 3.468327 4.537830 11.505053 21 C 5.778295 4.326984 3.755866 2.409768 9.955302 22 C 7.086850 5.391581 5.042476 1.300380 8.874982 23 C 9.194614 7.252165 7.177535 2.308080 7.765981 24 C 9.303395 7.563169 7.249565 1.377761 6.863454 25 C 10.631008 8.975586 8.576603 2.459708 5.388455 26 C 11.808597 10.034606 9.740154 3.741297 4.831502 27 C 13.043611 11.336925 10.975906 4.879892 3.508956 28 C 13.217000 11.684069 11.179743 5.072738 2.596025 29 C 12.186428 10.799165 10.191800 4.226263 3.509489 30 C 10.858127 9.424816 8.850832 2.840427 4.833000 31 C 14.578864 13.092919 12.552491 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570253 16.176790 33 H 2.152620 3.226326 2.129031 7.332843 14.510743 34 H 5.896204 4.207668 4.476575 4.108966 11.209563 35 H 7.424180 6.873145 6.558877 5.486175 10.942601 36 H 6.020604 4.873116 4.030344 2.567508 9.719334 37 H 10.054168 8.029587 8.069867 3.351359 7.730141 38 H 11.848005 9.945570 9.786064 4.095844 5.635114 39 H 13.955084 12.176418 11.879922 5.845408 3.488080 40 H 12.507351 11.277454 10.570521 4.860664 3.489045 41 H 10.080366 8.798072 8.124239 2.466770 5.651412 42 H 3.931693 3.305277 2.069824 4.942952 12.127849 43 H 4.146699 2.794003 2.086119 5.117231 12.439571 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060385 3.622112 1.516442 0.000000 15 C 4.639594 4.123998 2.681373 1.558979 0.000000 16 C 5.038930 5.058925 3.891799 2.586689 1.482521 17 C 5.741067 5.744803 4.982674 3.820428 2.455131 18 C 6.290706 5.863784 5.295755 4.364615 2.818145 19 C 5.728228 4.914942 4.479237 3.863548 2.420392 20 C 4.797768 3.855394 3.152172 2.664903 1.472724 21 C 5.476499 4.791346 2.596611 1.470540 1.576499 22 C 6.613603 6.176328 3.880153 2.616507 2.672596 23 C 8.507807 8.406007 6.081573 4.784516 4.870061 24 C 8.800163 8.378472 6.033399 4.829402 4.727104 25 C 10.200044 9.648547 7.311282 6.184447 5.969994 26 C 11.284428 10.870022 8.488992 7.328770 7.190646 27 C 12.577292 12.062434 9.693880 8.580501 8.369475 28 C 12.886582 12.165949 9.871591 8.846075 8.513323 29 C 11.959506 11.097358 8.888212 7.934190 7.521171 30 C 10.593857 9.792717 7.559970 6.563196 6.186603 31 C 14.286225 13.505078 11.233782 10.244267 9.875977 32 H 1.080321 3.136817 4.463653 4.876410 5.404427 33 H 3.152183 1.080358 2.873085 4.069452 4.440960 34 H 5.143187 5.496490 4.171192 2.767090 2.224958 35 H 7.355679 6.912054 6.324330 5.354476 3.798217 36 H 5.945237 4.882836 2.758698 2.182528 2.210378 37 H 9.280292 9.329203 7.024291 5.723890 5.842381 38 H 11.211066 10.983547 8.586097 7.380684 7.361927 39 H 13.430250 13.002553 10.608911 9.474832 9.309607 40 H 12.390276 11.378772 9.275656 8.418262 7.923453 41 H 9.917777 8.981330 6.849032 5.938964 5.478841 42 H 4.144757 2.665351 1.087123 2.177080 2.908142 43 H 3.900249 3.168015 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366588 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636094 3.732629 4.058229 3.631790 2.650237 22 C 3.090801 4.137322 4.655364 4.585754 3.876530 23 C 4.717309 5.573250 6.314642 6.618035 6.136129 24 C 4.828365 5.572143 6.005392 6.185104 5.775196 25 C 6.087135 6.657056 6.902204 7.105864 6.843757 26 C 7.162911 7.720540 8.079712 8.393264 8.150263 27 C 8.370696 8.825329 9.051684 9.365712 9.214170 28 C 8.646628 9.003009 9.003570 9.226785 9.159934 29 C 7.790600 8.121041 7.973818 8.082312 8.028726 30 C 6.477365 6.906837 6.855344 6.938458 6.787339 31 C 10.013437 10.298377 10.215807 10.443289 10.444350 32 H 5.561199 6.184738 6.860870 6.453683 5.634489 33 H 5.549138 6.153388 6.028645 4.910504 3.897393 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375731 3.700081 2.727554 37 H 5.537138 6.335498 7.166597 7.576995 7.139971 38 H 7.215581 7.847172 8.389625 8.767543 8.461564 39 H 9.234996 9.690702 9.989258 10.361395 10.210539 40 H 8.286200 8.528821 8.200489 8.226100 8.248231 41 H 5.925156 6.329703 6.127249 6.074084 5.923731 42 H 4.313666 5.252705 5.269972 4.253006 2.952575 43 H 4.671886 5.866792 6.283199 5.520792 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865410 3.587578 2.539604 1.475131 0.000000 26 C 6.098629 4.722050 3.021737 2.507079 1.401264 27 C 7.283859 5.974242 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489404 5.518434 4.953960 3.764837 2.422049 30 C 5.127727 4.132242 3.772892 2.485695 1.400650 31 C 8.831538 7.726902 6.621071 5.705511 4.230507 32 H 6.302929 7.329217 9.053119 9.467233 10.897101 33 H 5.004372 6.455920 8.790440 8.600201 9.774258 34 H 2.961724 3.061189 4.264157 4.677300 6.023788 35 H 4.871055 5.274417 6.687667 6.291479 7.003227 36 H 1.085495 2.131791 4.486835 3.912320 4.945763 37 H 4.931673 3.482993 1.080118 2.212502 2.944769 38 H 6.293835 4.840719 2.721579 2.734504 2.162378 39 H 8.228639 6.868901 5.067113 4.654258 3.406319 40 H 6.951831 6.156565 5.897185 4.634957 3.406515 41 H 4.471695 3.734289 4.039987 2.676528 2.147024 42 H 2.751397 4.143531 6.477889 6.199783 7.344956 43 H 3.084929 4.113276 6.090404 6.132851 7.408622 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919760 13.240234 13.622353 12.748787 11.372916 33 H 11.053126 12.175967 12.160673 11.019270 9.770200 34 H 6.953252 8.232157 8.680521 7.968030 6.638349 35 H 8.128531 8.984394 8.856143 7.845389 6.853610 36 H 6.264970 7.329779 7.313115 6.227926 4.937236 37 H 2.911325 4.245371 5.282062 5.311278 4.313307 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408436 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604367 9.719715 9.744395 8.660253 7.392391 43 H 8.499619 9.715680 9.968767 9.065212 7.750988 31 32 33 34 35 31 C 0.000000 32 H 15.035625 0.000000 33 H 13.451317 4.168234 0.000000 34 H 10.077281 5.535134 6.123576 0.000000 35 H 9.982442 7.894479 7.019731 4.186019 0.000000 36 H 8.632456 6.869219 4.860567 3.972654 5.117556 37 H 6.624292 9.746875 9.768078 4.956051 7.481311 38 H 4.586826 11.772942 11.263984 6.845329 8.501841 39 H 2.673778 14.053732 13.154537 9.015678 9.904745 40 H 2.673985 13.224193 11.203531 8.584179 8.006956 41 H 4.600515 10.744674 8.888640 6.237868 6.164577 42 H 11.052878 5.194038 2.567931 4.798252 6.240313 43 H 11.330552 4.807519 3.518193 4.757832 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614225 2.249155 0.000000 39 H 8.328829 4.697409 2.460373 0.000000 40 H 6.550591 6.333408 4.958905 4.301268 0.000000 41 H 4.134831 4.787080 4.295933 4.958191 2.483075 42 H 2.486739 7.484865 8.832311 10.686541 8.928407 43 H 3.237848 6.969144 8.527005 10.582963 9.506593 41 42 43 41 H 0.000000 42 H 6.577350 0.000000 43 H 7.126981 1.780559 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): 0.3272156 0.0637436 0.0618388 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 2865.8965353975 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000118 0.000080 -0.000054 Rot= 1.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2469 1697. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2476 1670. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 5 cycles NFock= 5 Conv=0.17D-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 -0.000000062 -0.000000227 -0.000001008 2 9 -0.000000121 0.000001521 0.000000351 3 9 -0.000000125 0.000001421 0.000000832 4 8 -0.000000046 0.000001011 -0.000001076 5 1 -0.000000202 0.000001342 -0.000001024 6 7 -0.000000272 0.000002795 -0.000000276 7 7 -0.000000293 0.000002053 -0.000000890 8 7 -0.000000246 0.000001791 -0.000000249 9 7 0.000000029 -0.000000751 -0.000000083 10 7 0.000000472 -0.000003882 0.000000988 11 6 -0.000000352 0.000002562 -0.000000652 12 6 -0.000000152 0.000001957 -0.000000126 13 6 -0.000000118 0.000001074 -0.000000344 14 6 -0.000000252 0.000000581 -0.000000357 15 6 0.000000088 0.000001041 0.000000205 16 6 -0.000000148 0.000001147 0.000000034 17 6 -0.000000181 0.000001146 0.000000471 18 6 -0.000000032 0.000001319 0.000001112 19 6 -0.000000031 0.000001356 0.000001194 20 6 -0.000000210 0.000001074 0.000000830 21 6 -0.000000057 0.000000348 -0.000000165 22 6 0.000000048 -0.000000185 -0.000000219 23 6 0.000000143 -0.000000852 -0.000000974 24 6 0.000000074 -0.000001108 -0.000000236 25 6 0.000000196 -0.000001704 -0.000000090 26 6 0.000000279 -0.000002125 -0.000000445 27 6 0.000000289 -0.000002588 -0.000000065 28 6 0.000000338 -0.000002843 0.000000483 29 6 0.000000265 -0.000002468 0.000000891 30 6 0.000000192 -0.000001927 0.000000555 31 6 0.000000428 -0.000003551 0.000000643 32 1 -0.000000389 0.000002998 -0.000001020 33 1 -0.000000224 0.000001997 0.000000397 34 1 -0.000000139 0.000001058 -0.000000450 35 1 -0.000000089 0.000001132 0.000001478 36 1 0.000000006 0.000000057 0.000000345 37 1 0.000000053 -0.000001087 -0.000001207 38 1 0.000000180 -0.000002075 -0.000000875 39 1 0.000000319 -0.000003049 -0.000000413 40 1 0.000000334 -0.000002557 0.000001288 41 1 0.000000226 -0.000001522 0.000000787 42 1 -0.000000117 0.000000896 0.000000109 43 1 -0.000000103 0.000000821 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003882 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 0.000000133 RMS 0.000000037 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 153 DE= -1.55D-11 DEPred=-1.84D-11 R= 8.39D-01 Trust test= 8.39D-01 RLast= 2.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.84499806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.60278 0.39722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 0.00000 2.74913 R13 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-0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.162982D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618119 5.312595 7.284427 2 9 0 -1.114002 7.942108 3.832605 3 9 0 3.890583 9.618388 3.870322 4 8 0 3.106226 5.627734 4.901544 5 1 0 3.255451 5.388008 3.965268 6 7 0 5.272913 7.439830 0.955626 7 7 0 4.363268 6.039325 2.465106 8 7 0 4.956405 7.080651 3.087594 9 7 0 2.048743 7.544111 8.478210 10 7 0 -0.372909 9.400889 15.457673 11 6 0 4.576224 6.301021 1.188008 12 6 0 5.490149 7.904716 2.173834 13 6 0 4.935426 7.172751 4.539302 14 6 0 3.532496 6.929907 5.061230 15 6 0 2.417076 8.010127 4.922018 16 6 0 1.059368 7.519461 4.584759 17 6 0 0.115826 8.375066 4.148240 18 6 0 0.349388 9.805977 4.257542 19 6 0 1.638391 10.186025 4.202703 20 6 0 2.662334 9.349266 4.360348 21 6 0 3.065458 7.582013 6.293757 22 6 0 2.282560 6.923126 7.359866 23 6 0 0.985108 5.532058 8.862339 24 6 0 1.313413 6.768402 9.347572 25 6 0 0.950694 7.317985 10.667575 26 6 0 0.329334 6.523603 11.640411 27 6 0 -0.014683 7.054615 12.873211 28 6 0 0.265978 8.398114 13.149944 29 6 0 0.891232 9.200899 12.189881 30 6 0 1.229539 8.659355 10.958764 31 6 0 -0.087920 8.953637 14.428307 32 1 0 4.216095 5.648193 0.406205 33 1 0 6.011116 8.812976 2.439977 34 1 0 0.827466 6.468504 4.705273 35 1 0 -0.477405 10.443488 4.565389 36 1 0 3.693253 8.374105 6.689690 37 1 0 0.411227 4.748240 9.334511 38 1 0 0.117309 5.478775 11.441304 39 1 0 -0.494775 6.436569 13.623371 40 1 0 1.106808 10.240127 12.411438 41 1 0 1.713471 9.271400 10.207081 42 1 0 5.320181 8.149277 4.822493 43 1 0 5.578066 6.392580 4.956281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127758 0.000000 3 F 5.946433 5.277992 0.000000 4 O 2.826996 4.930445 4.195706 0.000000 5 H 3.701806 5.062919 4.278846 0.977932 0.000000 6 N 7.611595 7.022960 3.892609 4.852679 4.163901 7 N 5.593732 5.957443 3.873984 2.772326 1.975337 8 N 5.646555 6.176325 2.861599 2.970613 2.555112 9 N 2.567143 5.634094 5.378441 4.193246 5.145054 10 N 9.353089 11.739654 12.348739 11.737671 12.702110 11 C 6.847898 6.485810 4.320860 4.050255 3.207991 12 C 6.915915 6.809386 2.893675 4.278801 3.812733 13 C 4.690461 6.138967 2.742329 2.421625 2.517368 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673689 3.695939 2.421526 2.480150 2.914405 16 C 3.531383 2.338355 3.596066 2.805104 3.122442 17 C 4.633712 1.341475 3.983952 4.130108 4.337424 18 C 5.564368 2.407507 3.567238 5.047039 5.296138 19 C 5.766087 3.570406 2.346286 4.839518 5.068751 20 C 5.092675 4.064397 1.349499 3.786783 4.024853 21 C 2.868184 4.863623 3.271191 2.399817 3.204937 22 C 1.743842 5.001653 4.693302 2.898243 3.850507 23 C 1.714255 5.959264 7.075316 4.494017 5.399677 24 C 2.543381 6.138794 6.690627 4.927724 5.886102 25 C 3.989076 7.167239 7.754833 6.383602 7.345586 26 C 4.701287 8.065805 9.090350 7.343435 8.292139 27 C 6.077431 9.150339 10.142782 8.678913 9.634459 28 C 6.764096 9.430011 10.036843 9.153039 10.117113 29 C 6.301647 8.686172 8.853557 8.413891 9.368668 30 C 4.985233 7.535832 7.631966 7.028698 7.982169 31 C 8.197730 10.693220 11.302276 10.584112 11.548465 32 H 7.360166 6.738857 5.279063 4.630367 3.695600 33 H 7.417533 7.311985 2.681649 4.964218 4.653021 34 H 2.934842 2.588891 4.472313 2.436834 2.758658 35 H 6.173367 2.683119 4.499247 6.012229 6.312863 36 H 3.746030 5.608856 3.088044 3.329357 4.065824 37 H 2.444979 6.542025 8.104419 5.261912 6.109639 38 H 4.422632 8.091752 9.417736 7.191959 8.108471 39 H 6.775681 9.925180 11.156940 9.470570 10.413580 40 H 7.129393 9.154740 9.004811 9.037164 9.974844 41 H 4.921700 7.098984 6.709302 6.585195 7.511237 42 H 5.273818 6.513180 2.260236 3.356490 3.552823 43 H 4.718878 6.960421 3.799045 2.588045 2.717685 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616557 6.142315 0.000000 10 N 15.685357 14.231594 13.667624 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815401 15.418380 12 C 1.321871 2.198724 1.341240 7.191556 14.597067 13 C 3.609427 2.431936 1.454778 4.897534 12.343170 14 C 4.488325 2.867609 2.438336 3.775516 11.377344 15 C 4.920703 3.702451 3.267603 3.605460 10.987186 16 C 5.561557 4.195174 4.197732 4.017266 11.127059 17 C 6.137019 5.131218 5.121688 4.814073 11.366373 18 C 6.382977 5.788931 5.479122 5.081130 11.230705 19 C 5.594180 5.257311 4.679320 5.042624 11.460197 20 C 4.696084 4.176222 3.468325 4.537826 11.505041 21 C 5.778297 4.326981 3.755865 2.409768 9.955302 22 C 7.086853 5.391579 5.042476 1.300380 8.874982 23 C 9.194617 7.252163 7.177536 2.308080 7.765983 24 C 9.303398 7.563168 7.249566 1.377761 6.863454 25 C 10.631010 8.975585 8.576605 2.459708 5.388456 26 C 11.808602 10.034608 9.740162 3.741299 4.831502 27 C 13.043615 11.336927 10.975914 4.879894 3.508956 28 C 13.217001 11.684068 11.179746 5.072738 2.596025 29 C 12.186427 10.799159 10.191797 4.226261 3.509488 30 C 10.858126 9.424810 8.850828 2.840425 4.833000 31 C 14.578865 13.092917 12.552493 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570250 16.176785 33 H 2.152620 3.226325 2.129031 7.332849 14.510749 34 H 5.896212 4.207664 4.476577 4.108954 11.209544 35 H 7.424184 6.873133 6.558875 5.486163 10.942568 36 H 6.020605 4.873113 4.030344 2.567510 9.719336 37 H 10.054171 8.029585 8.069867 3.351359 7.730144 38 H 11.848014 9.945578 9.786078 4.095849 5.635114 39 H 13.955090 12.176423 11.879933 5.845410 3.488081 40 H 12.507347 11.277446 10.570513 4.860660 3.489044 41 H 10.080362 8.798063 8.124229 2.466765 5.651412 42 H 3.931694 3.305277 2.069824 4.942954 12.127854 43 H 4.146697 2.794007 2.086120 5.117238 12.439584 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060384 3.622115 1.516442 0.000000 15 C 4.639590 4.124004 2.681372 1.558979 0.000000 16 C 5.038928 5.058933 3.891799 2.586688 1.482521 17 C 5.741062 5.744812 4.982674 3.820428 2.455131 18 C 6.290699 5.863792 5.295754 4.364615 2.818145 19 C 5.728220 4.914949 4.479237 3.863548 2.420392 20 C 4.797761 3.855400 3.152172 2.664904 1.472724 21 C 5.476498 4.791349 2.596611 1.470540 1.576499 22 C 6.613603 6.176332 3.880153 2.616507 2.672595 23 C 8.507807 8.406010 6.081573 4.784516 4.870060 24 C 8.800163 8.378476 6.033402 4.829403 4.727100 25 C 10.200043 9.648551 7.311286 6.184448 5.969988 26 C 11.284430 10.870031 8.489006 7.328775 7.190634 27 C 12.577293 12.062442 9.693893 8.580505 8.369463 28 C 12.886580 12.165953 9.871597 8.846076 8.513315 29 C 11.959502 11.097357 8.888209 7.934188 7.521168 30 C 10.593853 9.792716 7.559966 6.563193 6.186602 31 C 14.286223 13.505081 11.233788 10.244268 9.875968 32 H 1.080321 3.136817 4.463654 4.876408 5.404421 33 H 3.152183 1.080358 2.873084 4.069456 4.440971 34 H 5.143189 5.496499 4.171192 2.767089 2.224958 35 H 7.355671 6.912062 6.324329 5.354476 3.798217 36 H 5.945235 4.882839 2.758698 2.182528 2.210378 37 H 9.280293 9.329206 7.024290 5.723890 5.842382 38 H 11.211071 10.983561 8.586119 7.380693 7.361913 39 H 13.430252 13.002565 10.608929 9.474838 9.309592 40 H 12.390270 11.378768 9.275647 8.418258 7.923453 41 H 9.917772 8.981324 6.849018 5.938958 5.478846 42 H 4.144757 2.665351 1.087123 2.177080 2.908141 43 H 3.900250 3.168012 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058229 3.631791 2.650238 22 C 3.090797 4.137319 4.655362 4.585754 3.876530 23 C 4.717305 5.573246 6.314640 6.618035 6.136129 24 C 4.828355 5.572131 6.005382 6.185098 5.775192 25 C 6.087121 6.657038 6.902188 7.105853 6.843750 26 C 7.162884 7.720501 8.079674 8.393239 8.150250 27 C 8.370669 8.825290 9.051646 9.365687 9.214156 28 C 8.646612 9.002986 9.003547 9.226770 9.159924 29 C 7.790596 8.121037 7.973815 8.082310 8.028723 30 C 6.477364 6.906838 6.855347 6.938461 6.787339 31 C 10.013419 10.298351 10.215782 10.443271 10.444339 32 H 5.561194 6.184729 6.860859 6.453671 5.634479 33 H 5.549151 6.153404 6.028661 4.910519 3.897406 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375733 3.700084 2.727557 37 H 5.537137 6.335498 7.166599 7.576997 7.139972 38 H 7.215544 7.847120 8.389575 8.767511 8.461547 39 H 9.234962 9.690651 9.989208 10.361361 10.210521 40 H 8.286203 8.528829 8.200499 8.226107 8.248232 41 H 5.925170 6.329727 6.127276 6.074104 5.923739 42 H 4.313666 5.252705 5.269972 4.253006 2.952575 43 H 4.671886 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098632 4.722052 3.021735 2.507080 1.401264 27 C 7.283861 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267448 2.792432 29 C 6.489402 5.518432 4.953962 3.764837 2.422049 30 C 5.127725 4.132241 3.772894 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302927 7.329216 9.053119 9.467232 10.897098 33 H 5.004377 6.455925 8.790444 8.600207 9.774264 34 H 2.961721 3.061183 4.264151 4.677288 6.023773 35 H 4.871055 5.274416 6.687665 6.291468 7.003207 36 H 1.085495 2.131791 4.486835 3.912321 4.945765 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293841 4.840723 2.721576 2.734505 2.162378 39 H 8.228642 6.868903 5.067112 4.654258 3.406319 40 H 6.951827 6.156563 5.897188 4.634958 3.406515 41 H 4.471689 3.734285 4.039990 2.676527 2.147024 42 H 2.751396 4.143531 6.477889 6.199786 7.344960 43 H 3.084929 4.113278 6.090406 6.132857 7.408631 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919758 13.240231 13.622349 12.748783 11.372911 33 H 11.053138 12.175979 12.160680 11.019271 9.770201 34 H 6.953223 8.232129 8.680503 7.968024 6.638346 35 H 8.128485 8.984347 8.856115 7.845386 6.853615 36 H 6.264978 7.329787 7.313117 6.227922 4.937231 37 H 2.911322 4.245369 5.282065 5.311282 4.313311 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604381 9.719728 9.744400 8.660249 7.392385 43 H 8.499644 9.715704 9.968780 9.065211 7.750984 31 32 33 34 35 31 C 0.000000 32 H 15.035620 0.000000 33 H 13.451324 4.168234 0.000000 34 H 10.077263 5.535133 6.123588 0.000000 35 H 9.982411 7.894466 7.019747 4.186019 0.000000 36 H 8.632458 6.869217 4.860572 3.972651 5.117557 37 H 6.624294 9.746875 9.768082 4.956047 7.481313 38 H 4.586826 11.772942 11.264003 6.845291 8.501781 39 H 2.673777 14.053730 13.154552 9.015643 9.904683 40 H 2.673985 13.224187 11.203528 8.584180 8.006970 41 H 4.600515 10.744670 8.888634 6.237878 6.164611 42 H 11.052883 5.194038 2.567932 4.798252 6.240313 43 H 11.330565 4.807522 3.518187 4.757832 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614239 2.249144 0.000000 39 H 8.328839 4.697406 2.460372 0.000000 40 H 6.550583 6.333414 4.958905 4.301268 0.000000 41 H 4.134818 4.787085 4.295933 4.958190 2.483075 42 H 2.486738 7.484863 8.832333 10.686559 8.928395 43 H 3.237849 6.969144 8.527041 10.582995 9.506583 41 42 43 41 H 0.000000 42 H 6.577333 0.000000 43 H 7.126963 1.780559 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): 0.3272161 0.0637436 0.0618389 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 2865.8968837711 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000046 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2341 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2771 1241. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000012 -0.000000105 -0.000001016 2 9 -0.000000143 0.000001502 0.000000343 3 9 -0.000000179 0.000001361 0.000000876 4 8 -0.000000145 0.000000890 -0.000000933 5 1 -0.000000203 0.000001350 -0.000001080 6 7 -0.000000319 0.000002682 -0.000000237 7 7 -0.000000272 0.000002014 -0.000000770 8 7 -0.000000195 0.000001694 -0.000000393 9 7 0.000000161 -0.000000707 -0.000000101 10 7 0.000000482 -0.000003937 0.000000927 11 6 -0.000000295 0.000002695 -0.000000765 12 6 -0.000000250 0.000002108 -0.000000031 13 6 -0.000000114 0.000001047 -0.000000360 14 6 -0.000000107 0.000000814 -0.000000363 15 6 -0.000000116 0.000000965 0.000000222 16 6 -0.000000127 0.000001089 0.000000005 17 6 -0.000000105 0.000001367 0.000000453 18 6 -0.000000199 0.000001237 0.000001133 19 6 -0.000000117 0.000001325 0.000001256 20 6 0.000000070 0.000001116 0.000000760 21 6 -0.000000047 0.000000243 -0.000000017 22 6 -0.000000010 -0.000000202 -0.000000320 23 6 0.000000028 -0.000000956 -0.000000904 24 6 0.000000107 -0.000001138 -0.000000380 25 6 0.000000186 -0.000001717 -0.000000035 26 6 0.000000184 -0.000002197 -0.000000334 27 6 0.000000299 -0.000002821 -0.000000165 28 6 0.000000355 -0.000002885 0.000000386 29 6 0.000000326 -0.000002382 0.000000736 30 6 0.000000245 -0.000001776 0.000000568 31 6 0.000000371 -0.000003367 0.000000932 32 1 -0.000000379 0.000002974 -0.000000988 33 1 -0.000000192 0.000001992 0.000000370 34 1 -0.000000134 0.000001064 -0.000000449 35 1 -0.000000033 0.000001124 0.000001444 36 1 -0.000000000 0.000000053 0.000000272 37 1 0.000000065 -0.000001089 -0.000001228 38 1 0.000000216 -0.000002059 -0.000000870 39 1 0.000000345 -0.000003063 -0.000000379 40 1 0.000000308 -0.000002524 0.000001282 41 1 0.000000176 -0.000001522 0.000000791 42 1 -0.000000101 0.000000899 0.000000091 43 1 -0.000000132 0.000000843 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003937 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000033 Search for a local minimum. Step number 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 154 DE= 4.09D-12 DEPred=-8.16D-12 R=-5.01D-01 Trust test=-5.01D-01 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.53661974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.21634 0.78366 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 -0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 0.00000 2.45736 R14 2.60359 0.00000 -0.00000 0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 0.00000 -0.00000 0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 0.00000 -0.00000 2.06623 R21 2.94604 0.00000 -0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 -0.00000 0.00000 -0.00000 2.77892 R23 2.80156 0.00000 -0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 0.00000 -0.00000 2.74759 R29 2.54164 0.00000 -0.00000 0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 0.00000 -0.00000 2.05692 R31 2.51659 0.00000 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0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D110 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 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=-1.840833D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618111 5.312596 7.284425 2 9 0 -1.113998 7.942126 3.832603 3 9 0 3.890594 9.618383 3.870326 4 8 0 3.106219 5.627732 4.901543 5 1 0 3.255439 5.388008 3.965265 6 7 0 5.272915 7.439828 0.955627 7 7 0 4.363256 6.039327 2.465103 8 7 0 4.956404 7.080645 3.087594 9 7 0 2.048743 7.544110 8.478211 10 7 0 -0.372913 9.400888 15.457672 11 6 0 4.576215 6.301026 1.188005 12 6 0 5.490157 7.904708 2.173837 13 6 0 4.935426 7.172741 4.539303 14 6 0 3.532494 6.929903 5.061231 15 6 0 2.417080 8.010128 4.922020 16 6 0 1.059370 7.519468 4.584759 17 6 0 0.115832 8.375079 4.148240 18 6 0 0.349400 9.805988 4.257543 19 6 0 1.638405 10.186030 4.202706 20 6 0 2.662344 9.349266 4.360352 21 6 0 3.065460 7.582009 6.293758 22 6 0 2.282558 6.923124 7.359866 23 6 0 0.985100 5.532060 8.862337 24 6 0 1.313411 6.768402 9.347572 25 6 0 0.950692 7.317984 10.667574 26 6 0 0.329369 6.523592 11.640425 27 6 0 -0.014649 7.054604 12.873224 28 6 0 0.265975 8.398113 13.149943 29 6 0 0.891194 9.200909 12.189867 30 6 0 1.229502 8.659365 10.958750 31 6 0 -0.087924 8.953636 14.428306 32 1 0 4.216079 5.648204 0.406200 33 1 0 6.011133 8.812961 2.439983 34 1 0 0.827463 6.468513 4.705272 35 1 0 -0.477390 10.443503 4.565390 36 1 0 3.693258 8.374098 6.689692 37 1 0 0.411214 4.748245 9.334507 38 1 0 0.117376 5.478755 11.441330 39 1 0 -0.494713 6.436549 13.623396 40 1 0 1.106742 10.240145 12.411412 41 1 0 1.713407 9.271418 10.207056 42 1 0 5.320186 8.149264 4.822496 43 1 0 5.578061 6.392565 4.956280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127760 0.000000 3 F 5.946432 5.277992 0.000000 4 O 2.826996 4.930444 4.195706 0.000000 5 H 3.701804 5.062914 4.278845 0.977932 0.000000 6 N 7.611596 7.022959 3.892607 4.852681 4.163904 7 N 5.593731 5.957433 3.873978 2.772326 1.975338 8 N 5.646556 6.176323 2.861597 2.970614 2.555114 9 N 2.567143 5.634095 5.378440 4.193245 5.145053 10 N 9.353088 11.739652 12.348740 11.737671 12.702108 11 C 6.847899 6.485802 4.320854 4.050256 3.207994 12 C 6.915916 6.809387 2.893676 4.278803 3.812736 13 C 4.690461 6.138966 2.742329 2.421625 2.517369 14 C 3.350096 4.911620 2.962163 1.379442 1.911895 15 C 3.673689 3.695939 2.421526 2.480150 2.914403 16 C 3.531384 2.338355 3.596066 2.805104 3.122438 17 C 4.633714 1.341475 3.983952 4.130108 4.337420 18 C 5.564370 2.407507 3.567238 5.047039 5.296134 19 C 5.766088 3.570406 2.346286 4.839517 5.068747 20 C 5.092675 4.064397 1.349499 3.786783 4.024851 21 C 2.868184 4.863624 3.271190 2.399817 3.204936 22 C 1.743842 5.001654 4.693302 2.898242 3.850506 23 C 1.714255 5.959267 7.075316 4.494017 5.399676 24 C 2.543381 6.138797 6.690626 4.927723 5.886101 25 C 3.989076 7.167241 7.754833 6.383601 7.345585 26 C 4.701287 8.065832 9.090352 7.343432 8.292136 27 C 6.077431 9.150361 10.142784 8.678910 9.634457 28 C 6.764096 9.430010 10.036843 9.153038 10.117112 29 C 6.301646 8.686149 8.853555 8.413893 9.368668 30 C 4.985232 7.535807 7.631964 7.028699 7.982169 31 C 8.197729 10.693218 11.302276 10.584111 11.548464 32 H 7.360166 6.738844 5.279056 4.630369 3.695602 33 H 7.417535 7.311992 2.681655 4.964221 4.653024 34 H 2.934843 2.588891 4.472313 2.436834 2.758653 35 H 6.173369 2.683120 4.499247 6.012229 6.312859 36 H 3.746030 5.608856 3.088043 3.329357 4.065824 37 H 2.444980 6.542025 8.104419 5.261912 6.109638 38 H 4.422632 8.091799 9.417738 7.191953 8.108466 39 H 6.775681 9.925216 11.156942 9.470566 10.413577 40 H 7.129392 9.154701 9.004808 9.037167 9.974845 41 H 4.921699 7.098936 6.709297 6.585198 7.511238 42 H 5.273817 6.513180 2.260237 3.356490 3.552824 43 H 4.718878 6.960420 3.799045 2.588044 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616556 6.142315 0.000000 10 N 15.685357 14.231593 13.667625 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815399 15.418379 12 C 1.321871 2.198724 1.341240 7.191556 14.597069 13 C 3.609427 2.431936 1.454778 4.897535 12.343172 14 C 4.488326 2.867607 2.438336 3.775516 11.377344 15 C 4.920703 3.702446 3.267602 3.605459 10.987185 16 C 5.561556 4.195167 4.197731 4.017266 11.127057 17 C 6.137017 5.131208 5.121686 4.814074 11.366372 18 C 6.382974 5.788922 5.479120 5.081131 11.230705 19 C 5.594177 5.257302 4.679317 5.042624 11.460196 20 C 4.696082 4.176215 3.468323 4.537825 11.505041 21 C 5.778297 4.326979 3.755865 2.409768 9.955302 22 C 7.086853 5.391577 5.042476 1.300380 8.874982 23 C 9.194618 7.252163 7.177536 2.308080 7.765981 24 C 9.303398 7.563166 7.249566 1.377761 6.863453 25 C 10.631010 8.975583 8.576605 2.459708 5.388455 26 C 11.808601 10.034605 9.740158 3.741297 4.831501 27 C 13.043614 11.336924 10.975910 4.879892 3.508956 28 C 13.217001 11.684066 11.179746 5.072738 2.596025 29 C 12.186428 10.799160 10.191802 4.226263 3.509488 30 C 10.858127 9.424811 8.850833 2.840427 4.833000 31 C 14.578865 13.092916 12.552494 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570248 16.176782 33 H 2.152620 3.226325 2.129031 7.332852 14.510752 34 H 5.896213 4.207658 4.476576 4.108954 11.209542 35 H 7.424181 6.873123 6.558873 5.486164 10.942567 36 H 6.020604 4.873111 4.030343 2.567510 9.719337 37 H 10.054173 8.029585 8.069867 3.351359 7.730141 38 H 11.848011 9.945572 9.786069 4.095845 5.635114 39 H 13.955088 12.176418 11.879927 5.845408 3.488080 40 H 12.507349 11.277448 10.570521 4.860663 3.489044 41 H 10.080365 8.798065 8.124239 2.466769 5.651412 42 H 3.931693 3.305277 2.069824 4.942955 12.127857 43 H 4.146697 2.794010 2.086120 5.117239 12.439588 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060384 3.622116 1.516442 0.000000 15 C 4.639587 4.124006 2.681373 1.558979 0.000000 16 C 5.038923 5.058935 3.891799 2.586688 1.482521 17 C 5.741054 5.744814 4.982674 3.820428 2.455131 18 C 6.290690 5.863793 5.295754 4.364615 2.818145 19 C 5.728212 4.914950 4.479236 3.863548 2.420392 20 C 4.797755 3.855401 3.152172 2.664903 1.472724 21 C 5.476496 4.791350 2.596611 1.470540 1.576498 22 C 6.613602 6.176333 3.880154 2.616507 2.672595 23 C 8.507807 8.406011 6.081573 4.784516 4.870060 24 C 8.800162 8.378476 6.033402 4.829403 4.727100 25 C 10.200042 9.648552 7.311287 6.184448 5.969987 26 C 11.284428 10.870028 8.488999 7.328772 7.190639 27 C 12.577292 12.062440 9.693887 8.580503 8.369467 28 C 12.886579 12.165954 9.871598 8.846076 8.513314 29 C 11.959501 11.097362 8.888217 7.934191 7.521162 30 C 10.593852 9.792721 7.559975 6.563196 6.186595 31 C 14.286221 13.505083 11.233790 10.244268 9.875967 32 H 1.080321 3.136817 4.463654 4.876407 5.404416 33 H 3.152182 1.080358 2.873084 4.069459 4.440976 34 H 5.143185 5.496501 4.171192 2.767089 2.224958 35 H 7.355662 6.912063 6.324329 5.354476 3.798217 36 H 5.945233 4.882839 2.758698 2.182528 2.210378 37 H 9.280294 9.329207 7.024291 5.723890 5.842381 38 H 11.211068 10.983554 8.586104 7.380687 7.361922 39 H 13.430251 13.002560 10.608918 9.474834 9.309599 40 H 12.390269 11.378776 9.275661 8.418262 7.923443 41 H 9.917771 8.981333 6.849035 5.938964 5.478833 42 H 4.144756 2.665350 1.087123 2.177080 2.908142 43 H 3.900252 3.168010 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366588 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636093 3.732628 4.058230 3.631791 2.650238 22 C 3.090798 4.137320 4.655363 4.585754 3.876530 23 C 4.717306 5.573248 6.314642 6.618036 6.136129 24 C 4.828356 5.572132 6.005384 6.185099 5.775192 25 C 6.087121 6.657039 6.902189 7.105854 6.843750 26 C 7.162897 7.720521 8.079695 8.393253 8.150256 27 C 8.370679 8.825307 9.051664 9.365698 9.214162 28 C 8.646610 9.002985 9.003547 9.226769 9.159924 29 C 7.790583 8.121019 7.973796 8.082297 8.028717 30 C 6.477350 6.906817 6.855326 6.938446 6.787331 31 C 10.013418 10.298350 10.215781 10.443271 10.444339 32 H 5.561186 6.184717 6.860846 6.453659 5.634471 33 H 5.549157 6.153411 6.028669 4.910526 3.897413 34 H 1.082964 2.109904 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388276 4.375734 3.700084 2.727556 37 H 5.537137 6.335498 7.166599 7.576997 7.139972 38 H 7.215568 7.847156 8.389611 8.767533 8.461559 39 H 9.234979 9.690679 9.989237 10.361380 10.210530 40 H 8.286182 8.528798 8.200466 8.226084 8.248220 41 H 5.925143 6.329686 6.127233 6.074073 5.923723 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866791 6.283199 5.520792 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098630 4.722051 3.021736 2.507079 1.401264 27 C 7.283859 5.974242 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127727 4.132242 3.772892 2.485695 1.400650 31 C 8.831538 7.726902 6.621071 5.705511 4.230507 32 H 6.302925 7.329214 9.053119 9.467230 10.897096 33 H 5.004380 6.455928 8.790446 8.600209 9.774266 34 H 2.961721 3.061183 4.264151 4.677289 6.023773 35 H 4.871056 5.274417 6.687668 6.291470 7.003209 36 H 1.085495 2.131791 4.486835 3.912321 4.945765 37 H 4.931673 3.482993 1.080118 2.212502 2.944769 38 H 6.293836 4.840720 2.721579 2.734504 2.162378 39 H 8.228640 6.868901 5.067113 4.654258 3.406319 40 H 6.951831 6.156565 5.897185 4.634957 3.406515 41 H 4.471694 3.734288 4.039987 2.676528 2.147024 42 H 2.751396 4.143531 6.477889 6.199785 7.344961 43 H 3.084930 4.113279 6.090406 6.132858 7.408632 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919757 13.240231 13.622346 12.748779 11.372908 33 H 11.053135 12.175976 12.160683 11.019279 9.770209 34 H 6.953236 8.232139 8.680502 7.968012 6.638332 35 H 8.128511 8.984369 8.856115 7.845362 6.853588 36 H 6.264973 7.329783 7.313118 6.227929 4.937239 37 H 2.911325 4.245370 5.282063 5.311278 4.313307 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604372 9.719721 9.744402 8.660259 7.392395 43 H 8.499632 9.715695 9.968782 9.065225 7.751000 31 32 33 34 35 31 C 0.000000 32 H 15.035617 0.000000 33 H 13.451327 4.168234 0.000000 34 H 10.077260 5.535127 6.123594 0.000000 35 H 9.982410 7.894453 7.019755 4.186019 0.000000 36 H 8.632460 6.869214 4.860573 3.972652 5.117558 37 H 6.624292 9.746875 9.768084 4.956047 7.481313 38 H 4.586826 11.772942 11.263994 6.845314 8.501824 39 H 2.673777 14.053730 13.154547 9.015660 9.904719 40 H 2.673985 13.224182 11.203540 8.584160 8.006928 41 H 4.600514 10.744665 8.888648 6.237853 6.164558 42 H 11.052885 5.194037 2.567931 4.798252 6.240314 43 H 11.330568 4.807524 3.518183 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614228 2.249153 0.000000 39 H 8.328833 4.697408 2.460373 0.000000 40 H 6.550594 6.333409 4.958905 4.301268 0.000000 41 H 4.134833 4.787081 4.295933 4.958191 2.483075 42 H 2.486738 7.484864 8.832317 10.686547 8.928412 43 H 3.237850 6.969145 8.527017 10.582979 9.506606 41 42 43 41 H 0.000000 42 H 6.577353 0.000000 43 H 7.126991 1.780559 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): 0.3272163 0.0637436 0.0618389 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 2865.8970427230 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000023 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2341 1829. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1794. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3330 3250. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000079 -0.000000243 -0.000000991 2 9 -0.000000069 0.000001541 0.000000358 3 9 0.000000012 0.000001432 0.000000799 4 8 -0.000000117 0.000000973 -0.000001026 5 1 -0.000000188 0.000001331 -0.000001063 6 7 -0.000000282 0.000002770 -0.000000188 7 7 -0.000000270 0.000002004 -0.000000895 8 7 -0.000000206 0.000001781 -0.000000305 9 7 0.000000070 -0.000000727 -0.000000019 10 7 0.000000473 -0.000003908 0.000000943 11 6 -0.000000386 0.000002536 -0.000000635 12 6 -0.000000195 0.000002081 -0.000000122 13 6 -0.000000118 0.000001038 -0.000000370 14 6 -0.000000185 0.000000700 -0.000000375 15 6 0.000000057 0.000000945 0.000000173 16 6 -0.000000147 0.000001124 0.000000034 17 6 -0.000000259 0.000001262 0.000000438 18 6 0.000000048 0.000001299 0.000001160 19 6 -0.000000100 0.000001304 0.000001219 20 6 -0.000000375 0.000001124 0.000000843 21 6 -0.000000002 0.000000313 -0.000000130 22 6 0.000000014 -0.000000157 -0.000000239 23 6 0.000000085 -0.000000889 -0.000000961 24 6 0.000000102 -0.000001104 -0.000000316 25 6 0.000000194 -0.000001740 -0.000000059 26 6 0.000000227 -0.000002147 -0.000000473 27 6 0.000000285 -0.000002740 -0.000000127 28 6 0.000000326 -0.000002847 0.000000489 29 6 0.000000326 -0.000002408 0.000000778 30 6 0.000000256 -0.000001898 0.000000526 31 6 0.000000396 -0.000003447 0.000000844 32 1 -0.000000378 0.000002979 -0.000001020 33 1 -0.000000204 0.000002008 0.000000390 34 1 -0.000000138 0.000001026 -0.000000452 35 1 -0.000000074 0.000001122 0.000001449 36 1 -0.000000006 0.000000075 0.000000325 37 1 0.000000079 -0.000001072 -0.000001219 38 1 0.000000184 -0.000002054 -0.000000870 39 1 0.000000310 -0.000003062 -0.000000389 40 1 0.000000340 -0.000002522 0.000001297 41 1 0.000000208 -0.000001528 0.000000799 42 1 -0.000000103 0.000000905 0.000000115 43 1 -0.000000111 0.000000819 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003908 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000028 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 155 DE= -4.55D-13 DEPred=-1.84D-11 R= 2.47D-02 Trust test= 2.47D-02 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-8.81150700D-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: 0.72486 0.27514 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 -0.00000 0.00000 0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 -0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 -0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 0.00000 0.00000 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0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 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 0.000006 0.000004 NO Predicted change in Energy=-2.243734D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618119 5.312592 7.284428 2 9 0 -1.113999 7.942123 3.832612 3 9 0 3.890592 9.618384 3.870326 4 8 0 3.106222 5.627731 4.901542 5 1 0 3.255441 5.388008 3.965264 6 7 0 5.272912 7.439831 0.955624 7 7 0 4.363253 6.039330 2.465100 8 7 0 4.956403 7.080647 3.087592 9 7 0 2.048746 7.544108 8.478211 10 7 0 -0.372922 9.400893 15.457666 11 6 0 4.576210 6.301030 1.188003 12 6 0 5.490155 7.904710 2.173834 13 6 0 4.935427 7.172742 4.539300 14 6 0 3.532497 6.929903 5.061230 15 6 0 2.417081 8.010127 4.922022 16 6 0 1.059371 7.519466 4.584763 17 6 0 0.115831 8.375076 4.148246 18 6 0 0.349399 9.805986 4.257550 19 6 0 1.638403 10.186029 4.202711 20 6 0 2.662343 9.349265 4.360354 21 6 0 3.065463 7.582008 6.293758 22 6 0 2.282563 6.923122 7.359867 23 6 0 0.985108 5.532057 8.862339 24 6 0 1.313415 6.768400 9.347572 25 6 0 0.950694 7.317984 10.667574 26 6 0 0.329361 6.523595 11.640421 27 6 0 -0.014660 7.054608 12.873219 28 6 0 0.265971 8.398115 13.149940 29 6 0 0.891200 9.200908 12.189867 30 6 0 1.229510 8.659363 10.958751 31 6 0 -0.087931 8.953641 14.428302 32 1 0 4.216072 5.648209 0.406198 33 1 0 6.011133 8.812962 2.439980 34 1 0 0.827465 6.468510 4.705275 35 1 0 -0.477391 10.443499 4.565399 36 1 0 3.693262 8.374097 6.689692 37 1 0 0.411223 4.748241 9.334510 38 1 0 0.117361 5.478760 11.441324 39 1 0 -0.494732 6.436556 13.623388 40 1 0 1.106753 10.240143 12.411414 41 1 0 1.713423 9.271413 10.207060 42 1 0 5.320187 8.149265 4.822494 43 1 0 5.578064 6.392566 4.956275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127762 0.000000 3 F 5.946433 5.277992 0.000000 4 O 2.826996 4.930445 4.195706 0.000000 5 H 3.701805 5.062914 4.278845 0.977932 0.000000 6 N 7.611597 7.022961 3.892606 4.852682 4.163904 7 N 5.593731 5.957432 3.873977 2.772326 1.975338 8 N 5.646556 6.176323 2.861596 2.970614 2.555114 9 N 2.567143 5.634089 5.378440 4.193246 5.145053 10 N 9.353089 11.739638 12.348737 11.737672 12.702109 11 C 6.847899 6.485802 4.320853 4.050256 3.207994 12 C 6.915917 6.809390 2.893677 4.278804 3.812736 13 C 4.690460 6.138967 2.742329 2.421625 2.517369 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673690 3.695938 2.421526 2.480150 2.914402 16 C 3.531386 2.338355 3.596066 2.805104 3.122438 17 C 4.633715 1.341475 3.983952 4.130109 4.337420 18 C 5.564371 2.407507 3.567238 5.047039 5.296134 19 C 5.766089 3.570406 2.346286 4.839518 5.068747 20 C 5.092676 4.064397 1.349499 3.786783 4.024851 21 C 2.868184 4.863623 3.271191 2.399817 3.204936 22 C 1.743842 5.001652 4.693302 2.898243 3.850506 23 C 1.714255 5.959264 7.075316 4.494017 5.399677 24 C 2.543381 6.138791 6.690626 4.927724 5.886102 25 C 3.989076 7.167232 7.754832 6.383602 7.345585 26 C 4.701287 8.065817 9.090350 7.343433 8.292137 27 C 6.077431 9.150345 10.142782 8.678912 9.634458 28 C 6.764096 9.429998 10.036841 9.153039 10.117112 29 C 6.301646 8.686143 8.853553 8.413893 9.368668 30 C 4.985232 7.535803 7.631962 7.028699 7.982169 31 C 8.197730 10.693205 11.302273 10.584112 11.548464 32 H 7.360167 6.738843 5.279054 4.630368 3.695601 33 H 7.417536 7.311996 2.681658 4.964221 4.653025 34 H 2.934844 2.588891 4.472314 2.436835 2.758653 35 H 6.173370 2.683119 4.499247 6.012229 6.312859 36 H 3.746030 5.608856 3.088043 3.329357 4.065824 37 H 2.444980 6.542024 8.104419 5.261913 6.109638 38 H 4.422632 8.091781 9.417737 7.191956 8.108468 39 H 6.775681 9.925197 11.156940 9.470568 10.413578 40 H 7.129392 9.154697 9.004805 9.037167 9.974844 41 H 4.921699 7.098938 6.709296 6.585197 7.511237 42 H 5.273817 6.513180 2.260237 3.356490 3.552825 43 H 4.718877 6.960420 3.799045 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616555 6.142315 0.000000 10 N 15.685357 14.231593 13.667626 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815399 15.418377 12 C 1.321871 2.198724 1.341240 7.191557 14.597069 13 C 3.609427 2.431936 1.454778 4.897536 12.343174 14 C 4.488326 2.867606 2.438336 3.775516 11.377345 15 C 4.920703 3.702443 3.267602 3.605458 10.987181 16 C 5.561557 4.195165 4.197731 4.017263 11.127050 17 C 6.137019 5.131207 5.121686 4.814069 11.366361 18 C 6.382976 5.788920 5.479120 5.081126 11.230692 19 C 5.594178 5.257300 4.679317 5.042621 11.460187 20 C 4.696082 4.176212 3.468323 4.537823 11.505036 21 C 5.778297 4.326978 3.755865 2.409768 9.955302 22 C 7.086854 5.391577 5.042476 1.300380 8.874982 23 C 9.194618 7.252162 7.177536 2.308080 7.765982 24 C 9.303399 7.563166 7.249567 1.377761 6.863454 25 C 10.631010 8.975583 8.576606 2.459708 5.388456 26 C 11.808601 10.034606 9.740160 3.741298 4.831502 27 C 13.043614 11.336924 10.975912 4.879893 3.508956 28 C 13.217001 11.684066 11.179747 5.072738 2.596025 29 C 12.186427 10.799158 10.191801 4.226262 3.509488 30 C 10.858126 9.424809 8.850832 2.840426 4.833000 31 C 14.578864 13.092915 12.552494 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570247 16.176780 33 H 2.152620 3.226325 2.129031 7.332853 14.510754 34 H 5.896214 4.207657 4.476576 4.108951 11.209536 35 H 7.424182 6.873122 6.558873 5.486158 10.942551 36 H 6.020604 4.873110 4.030343 2.567511 9.719338 37 H 10.054173 8.029585 8.069868 3.351359 7.730142 38 H 11.848013 9.945574 9.786073 4.095846 5.635114 39 H 13.955089 12.176420 11.879930 5.845409 3.488081 40 H 12.507347 11.277445 10.570519 4.860662 3.489044 41 H 10.080363 8.798063 8.124236 2.466768 5.651412 42 H 3.931693 3.305277 2.069824 4.942955 12.127859 43 H 4.146696 2.794011 2.086120 5.117241 12.439593 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060383 3.622117 1.516442 0.000000 15 C 4.639585 4.124007 2.681372 1.558979 0.000000 16 C 5.038922 5.058937 3.891799 2.586688 1.482521 17 C 5.741054 5.744816 4.982674 3.820428 2.455131 18 C 6.290689 5.863796 5.295754 4.364615 2.818145 19 C 5.728211 4.914952 4.479236 3.863548 2.420392 20 C 4.797753 3.855402 3.152172 2.664903 1.472724 21 C 5.476496 4.791351 2.596611 1.470540 1.576499 22 C 6.613602 6.176334 3.880154 2.616507 2.672595 23 C 8.507807 8.406012 6.081574 4.784516 4.870060 24 C 8.800162 8.378477 6.033403 4.829403 4.727099 25 C 10.200041 9.648553 7.311288 6.184448 5.969985 26 C 11.284428 10.870030 8.489002 7.328773 7.190636 27 C 12.577291 12.062442 9.693891 8.580504 8.369464 28 C 12.886578 12.165955 9.871600 8.846077 8.513311 29 C 11.959499 11.097362 8.888217 7.934190 7.521160 30 C 10.593850 9.792720 7.559975 6.563195 6.186593 31 C 14.286220 13.505083 11.233792 10.244269 9.875964 32 H 1.080321 3.136817 4.463654 4.876406 5.404414 33 H 3.152182 1.080358 2.873084 4.069460 4.440978 34 H 5.143185 5.496503 4.171192 2.767089 2.224958 35 H 7.355661 6.912065 6.324329 5.354476 3.798217 36 H 5.945233 4.882840 2.758698 2.182528 2.210378 37 H 9.280294 9.329208 7.024291 5.723890 5.842381 38 H 11.211069 10.983557 8.586110 7.380689 7.361918 39 H 13.430251 13.002563 10.608923 9.474836 9.309595 40 H 12.390267 11.378774 9.275660 8.418261 7.923442 41 H 9.917768 8.981331 6.849032 5.938962 5.478833 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900253 3.168010 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058229 3.631791 2.650238 22 C 3.090797 4.137318 4.655361 4.585753 3.876530 23 C 4.717305 5.573246 6.314640 6.618035 6.136129 24 C 4.828353 5.572128 6.005379 6.185095 5.775190 25 C 6.087117 6.657032 6.902181 7.105848 6.843747 26 C 7.162889 7.720509 8.079683 8.393244 8.150252 27 C 8.370671 8.825294 9.051650 9.365689 9.214156 28 C 8.646604 9.002976 9.003536 9.226761 9.159920 29 C 7.790580 8.121013 7.973789 8.082291 8.028713 30 C 6.477348 6.906814 6.855321 6.938442 6.787328 31 C 10.013412 10.298340 10.215769 10.443262 10.444334 32 H 5.561185 6.184716 6.860844 6.453658 5.634469 33 H 5.549160 6.153414 6.028672 4.910530 3.897416 34 H 1.082964 2.109904 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375733 3.700083 2.727556 37 H 5.537137 6.335497 7.166598 7.576996 7.139972 38 H 7.215559 7.847142 8.389597 8.767524 8.461554 39 H 9.234970 9.690664 9.989221 10.361369 10.210524 40 H 8.286180 8.528795 8.200461 8.226079 8.248218 41 H 5.925143 6.329688 6.127234 6.074073 5.923723 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098631 4.722051 3.021736 2.507079 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489403 5.518433 4.953961 3.764837 2.422049 30 C 5.127726 4.132242 3.772893 2.485695 1.400650 31 C 8.831538 7.726902 6.621071 5.705511 4.230507 32 H 6.302924 7.329214 9.053118 9.467229 10.897095 33 H 5.004381 6.455929 8.790447 8.600211 9.774267 34 H 2.961721 3.061182 4.264150 4.677286 6.023769 35 H 4.871055 5.274415 6.687665 6.291464 7.003200 36 H 1.085495 2.131791 4.486835 3.912322 4.945766 37 H 4.931673 3.482992 1.080118 2.212502 2.944769 38 H 6.293838 4.840721 2.721578 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951830 6.156564 5.897186 4.634958 3.406515 41 H 4.471693 3.734287 4.039988 2.676527 2.147024 42 H 2.751396 4.143531 6.477889 6.199786 7.344962 43 H 3.084930 4.113279 6.090407 6.132860 7.408636 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919757 13.240229 13.622344 12.748777 11.372906 33 H 11.053138 12.175979 12.160684 11.019279 9.770208 34 H 6.953229 8.232132 8.680497 7.968009 6.638331 35 H 8.128495 8.984352 8.856101 7.845354 6.853583 36 H 6.264975 7.329784 7.313119 6.227928 4.937237 37 H 2.911324 4.245370 5.282063 5.311279 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604376 9.719724 9.744403 8.660258 7.392394 43 H 8.499639 9.715701 9.968787 9.065226 7.751000 31 32 33 34 35 31 C 0.000000 32 H 15.035615 0.000000 33 H 13.451328 4.168234 0.000000 34 H 10.077255 5.535126 6.123596 0.000000 35 H 9.982395 7.894452 7.019758 4.186019 0.000000 36 H 8.632460 6.869214 4.860574 3.972651 5.117557 37 H 6.624293 9.746875 9.768085 4.956047 7.481312 38 H 4.586826 11.772942 11.263998 6.845306 8.501806 39 H 2.673777 14.053729 13.154551 9.015651 9.904699 40 H 2.673985 13.224180 11.203539 8.584159 8.006923 41 H 4.600515 10.744662 8.888646 6.237854 6.164559 42 H 11.052887 5.194037 2.567931 4.798252 6.240314 43 H 11.330573 4.807525 3.518182 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614231 2.249151 0.000000 39 H 8.328835 4.697408 2.460373 0.000000 40 H 6.550592 6.333410 4.958905 4.301268 0.000000 41 H 4.134830 4.787082 4.295933 4.958191 2.483075 42 H 2.486738 7.484863 8.832322 10.686552 8.928410 43 H 3.237850 6.969145 8.527026 10.582988 9.506606 41 42 43 41 H 0.000000 42 H 6.577349 0.000000 43 H 7.126988 1.780559 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): 0.3272165 0.0637436 0.0618389 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 2865.8971878264 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 441. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2928 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 441. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1794 1302. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 2 cycles NFock= 2 Conv=0.82D-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 -0.000000249 -0.000001032 2 9 -0.000000094 0.000001513 0.000000334 3 9 0.000000065 0.000001402 0.000000783 4 8 -0.000000153 0.000000957 -0.000000973 5 1 -0.000000179 0.000001344 -0.000001072 6 7 -0.000000272 0.000002737 -0.000000243 7 7 -0.000000247 0.000002028 -0.000000886 8 7 -0.000000231 0.000001702 -0.000000366 9 7 0.000000032 -0.000000739 0.000000096 10 7 0.000000492 -0.000003928 0.000000971 11 6 -0.000000354 0.000002526 -0.000000619 12 6 -0.000000238 0.000002153 -0.000000051 13 6 -0.000000137 0.000001045 -0.000000351 14 6 -0.000000132 0.000000729 -0.000000402 15 6 0.000000041 0.000000915 0.000000220 16 6 -0.000000145 0.000001087 0.000000041 17 6 -0.000000235 0.000001340 0.000000443 18 6 0.000000084 0.000001354 0.000001106 19 6 -0.000000132 0.000001122 0.000001243 20 6 -0.000000418 0.000001280 0.000000854 21 6 0.000000000 0.000000307 -0.000000156 22 6 0.000000002 -0.000000189 -0.000000263 23 6 0.000000059 -0.000000828 -0.000000905 24 6 0.000000142 -0.000001104 -0.000000357 25 6 0.000000165 -0.000001741 -0.000000048 26 6 0.000000290 -0.000002130 -0.000000479 27 6 0.000000312 -0.000002801 -0.000000137 28 6 0.000000335 -0.000002867 0.000000488 29 6 0.000000317 -0.000002372 0.000000741 30 6 0.000000194 -0.000001927 0.000000490 31 6 0.000000385 -0.000003410 0.000000823 32 1 -0.000000371 0.000002980 -0.000001022 33 1 -0.000000202 0.000002007 0.000000375 34 1 -0.000000138 0.000001011 -0.000000448 35 1 -0.000000074 0.000001126 0.000001461 36 1 0.000000015 0.000000084 0.000000316 37 1 0.000000079 -0.000001070 -0.000001240 38 1 0.000000213 -0.000002056 -0.000000849 39 1 0.000000347 -0.000003072 -0.000000367 40 1 0.000000312 -0.000002507 0.000001292 41 1 0.000000170 -0.000001513 0.000000809 42 1 -0.000000091 0.000000917 0.000000112 43 1 -0.000000125 0.000000835 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003928 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000048 Search for a local minimum. Step number 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 156 DE= -9.55D-12 DEPred=-2.24D-12 R= 4.26D+00 Trust test= 4.26D+00 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-5.22595320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.20835 0.79165 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 0.00000 0.00000 -0.00000 0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 0.00000 -0.00000 2.86566 R19 2.05436 0.00000 -0.00000 0.00000 0.00000 2.05436 R20 2.06623 0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 -0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 -0.00000 0.00000 2.78305 R25 2.97915 0.00000 -0.00000 0.00000 -0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 -0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 -0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 -0.00000 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0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D111 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.028842D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618114 5.312594 7.284426 2 9 0 -1.113999 7.942127 3.832608 3 9 0 3.890594 9.618383 3.870326 4 8 0 3.106220 5.627732 4.901542 5 1 0 3.255439 5.388008 3.965264 6 7 0 5.272916 7.439828 0.955626 7 7 0 4.363253 6.039329 2.465101 8 7 0 4.956403 7.080645 3.087593 9 7 0 2.048745 7.544109 8.478211 10 7 0 -0.372918 9.400891 15.457669 11 6 0 4.576213 6.301027 1.188004 12 6 0 5.490158 7.904707 2.173836 13 6 0 4.935427 7.172741 4.539301 14 6 0 3.532495 6.929903 5.061230 15 6 0 2.417080 8.010128 4.922020 16 6 0 1.059370 7.519468 4.584761 17 6 0 0.115831 8.375079 4.148244 18 6 0 0.349400 9.805988 4.257548 19 6 0 1.638405 10.186030 4.202709 20 6 0 2.662344 9.349266 4.360352 21 6 0 3.065461 7.582008 6.293758 22 6 0 2.282560 6.923123 7.359866 23 6 0 0.985103 5.532059 8.862338 24 6 0 1.313413 6.768401 9.347572 25 6 0 0.950693 7.317984 10.667574 26 6 0 0.329368 6.523592 11.640424 27 6 0 -0.014651 7.054605 12.873223 28 6 0 0.265973 8.398114 13.149942 29 6 0 0.891194 9.200910 12.189865 30 6 0 1.229503 8.659365 10.958749 31 6 0 -0.087928 8.953638 14.428304 32 1 0 4.216076 5.648207 0.406199 33 1 0 6.011136 8.812959 2.439982 34 1 0 0.827464 6.468512 4.705273 35 1 0 -0.477390 10.443502 4.565397 36 1 0 3.693260 8.374097 6.689692 37 1 0 0.411218 4.748244 9.334508 38 1 0 0.117374 5.478756 11.441329 39 1 0 -0.494717 6.436551 13.623394 40 1 0 1.106742 10.240145 12.411411 41 1 0 1.713410 9.271417 10.207056 42 1 0 5.320186 8.149264 4.822495 43 1 0 5.578062 6.392565 4.956278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127760 0.000000 3 F 5.946433 5.277992 0.000000 4 O 2.826996 4.930445 4.195706 0.000000 5 H 3.701805 5.062915 4.278844 0.977932 0.000000 6 N 7.611598 7.022963 3.892607 4.852682 4.163904 7 N 5.593731 5.957433 3.873977 2.772326 1.975337 8 N 5.646556 6.176324 2.861597 2.970614 2.555114 9 N 2.567143 5.634091 5.378441 4.193246 5.145053 10 N 9.353089 11.739643 12.348739 11.737672 12.702109 11 C 6.847899 6.485804 4.320853 4.050256 3.207993 12 C 6.915917 6.809391 2.893677 4.278804 3.812736 13 C 4.690461 6.138967 2.742329 2.421625 2.517369 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673690 3.695939 2.421526 2.480150 2.914402 16 C 3.531385 2.338355 3.596066 2.805104 3.122438 17 C 4.633714 1.341475 3.983952 4.130109 4.337420 18 C 5.564370 2.407507 3.567238 5.047039 5.296135 19 C 5.766088 3.570406 2.346286 4.839518 5.068747 20 C 5.092676 4.064397 1.349499 3.786783 4.024851 21 C 2.868184 4.863623 3.271191 2.399817 3.204936 22 C 1.743842 5.001652 4.693303 2.898243 3.850506 23 C 1.714255 5.959265 7.075317 4.494017 5.399677 24 C 2.543381 6.138793 6.690627 4.927724 5.886102 25 C 3.989076 7.167235 7.754833 6.383602 7.345585 26 C 4.701287 8.065825 9.090352 7.343433 8.292137 27 C 6.077431 9.150354 10.142783 8.678911 9.634458 28 C 6.764096 9.430003 10.036843 9.153039 10.117112 29 C 6.301646 8.686143 8.853554 8.413893 9.368668 30 C 4.985232 7.535802 7.631963 7.028700 7.982170 31 C 8.197729 10.693210 11.302275 10.584112 11.548465 32 H 7.360167 6.738846 5.279054 4.630368 3.695601 33 H 7.417536 7.311997 2.681658 4.964221 4.653025 34 H 2.934844 2.588891 4.472314 2.436835 2.758654 35 H 6.173368 2.683119 4.499247 6.012229 6.312860 36 H 3.746030 5.608856 3.088044 3.329357 4.065824 37 H 2.444980 6.542024 8.104419 5.261913 6.109639 38 H 4.422632 8.091793 9.417738 7.191955 8.108468 39 H 6.775681 9.925208 11.156942 9.470567 10.413578 40 H 7.129392 9.154694 9.004807 9.037168 9.974845 41 H 4.921699 7.098932 6.709297 6.585198 7.511238 42 H 5.273817 6.513180 2.260237 3.356490 3.552824 43 H 4.718877 6.960420 3.799045 2.588044 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616555 6.142315 0.000000 10 N 15.685358 14.231593 13.667625 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815399 15.418378 12 C 1.321871 2.198724 1.341240 7.191557 14.597070 13 C 3.609427 2.431936 1.454778 4.897535 12.343173 14 C 4.488326 2.867606 2.438336 3.775516 11.377345 15 C 4.920703 3.702444 3.267602 3.605459 10.987183 16 C 5.561558 4.195166 4.197731 4.017265 11.127053 17 C 6.137021 5.131208 5.121687 4.814071 11.366365 18 C 6.382978 5.788921 5.479121 5.081128 11.230697 19 C 5.594180 5.257301 4.679318 5.042622 11.460191 20 C 4.696083 4.176213 3.468323 4.537825 11.505038 21 C 5.778298 4.326978 3.755865 2.409768 9.955302 22 C 7.086854 5.391577 5.042476 1.300380 8.874982 23 C 9.194619 7.252162 7.177536 2.308080 7.765982 24 C 9.303399 7.563166 7.249566 1.377761 6.863454 25 C 10.631011 8.975583 8.576605 2.459708 5.388456 26 C 11.808601 10.034605 9.740158 3.741297 4.831502 27 C 13.043614 11.336923 10.975911 4.879893 3.508956 28 C 13.217002 11.684066 11.179746 5.072738 2.596025 29 C 12.186428 10.799159 10.191801 4.226262 3.509488 30 C 10.858127 9.424809 8.850833 2.840427 4.833000 31 C 14.578865 13.092915 12.552494 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570247 16.176781 33 H 2.152620 3.226325 2.129031 7.332853 14.510754 34 H 5.896215 4.207657 4.476577 4.108953 11.209539 35 H 7.424184 6.873122 6.558873 5.486160 10.942557 36 H 6.020605 4.873110 4.030343 2.567510 9.719338 37 H 10.054174 8.029585 8.069868 3.351359 7.730141 38 H 11.848012 9.945572 9.786070 4.095845 5.635114 39 H 13.955089 12.176418 11.879928 5.845408 3.488081 40 H 12.507349 11.277446 10.570521 4.860663 3.489044 41 H 10.080365 8.798064 8.124238 2.466769 5.651412 42 H 3.931693 3.305277 2.069824 4.942954 12.127857 43 H 4.146696 2.794011 2.086120 5.117240 12.439590 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060383 3.622117 1.516442 0.000000 15 C 4.639586 4.124008 2.681372 1.558979 0.000000 16 C 5.038923 5.058938 3.891799 2.586688 1.482521 17 C 5.741055 5.744817 4.982674 3.820428 2.455131 18 C 6.290691 5.863797 5.295754 4.364615 2.818145 19 C 5.728212 4.914953 4.479237 3.863548 2.420392 20 C 4.797755 3.855403 3.152172 2.664903 1.472724 21 C 5.476496 4.791351 2.596611 1.470540 1.576499 22 C 6.613602 6.176334 3.880154 2.616507 2.672595 23 C 8.507807 8.406012 6.081573 4.784516 4.870060 24 C 8.800162 8.378477 6.033402 4.829403 4.727100 25 C 10.200041 9.648553 7.311287 6.184448 5.969987 26 C 11.284428 10.870029 8.488999 7.328772 7.190638 27 C 12.577291 12.062441 9.693888 8.580503 8.369466 28 C 12.886579 12.165955 9.871599 8.846077 8.513312 29 C 11.959500 11.097363 8.888218 7.934191 7.521161 30 C 10.593851 9.792721 7.559975 6.563196 6.186594 31 C 14.286221 13.505084 11.233791 10.244269 9.875966 32 H 1.080321 3.136817 4.463654 4.876407 5.404415 33 H 3.152183 1.080358 2.873084 4.069460 4.440979 34 H 5.143185 5.496503 4.171192 2.767089 2.224958 35 H 7.355663 6.912067 6.324329 5.354476 3.798217 36 H 5.945233 4.882840 2.758698 2.182529 2.210378 37 H 9.280294 9.329208 7.024291 5.723890 5.842381 38 H 11.211069 10.983555 8.586105 7.380687 7.361921 39 H 13.430251 13.002561 10.608920 9.474835 9.309598 40 H 12.390268 11.378776 9.275662 8.418262 7.923442 41 H 9.917770 8.981333 6.849034 5.938963 5.478832 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900252 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058229 3.631791 2.650238 22 C 3.090797 4.137319 4.655362 4.585754 3.876530 23 C 4.717306 5.573247 6.314640 6.618035 6.136129 24 C 4.828354 5.572129 6.005381 6.185097 5.775192 25 C 6.087119 6.657035 6.902185 7.105851 6.843749 26 C 7.162894 7.720516 8.079690 8.393249 8.150255 27 C 8.370676 8.825301 9.051657 9.365694 9.214160 28 C 8.646607 9.002980 9.003540 9.226765 9.159922 29 C 7.790580 8.121014 7.973789 8.082293 8.028714 30 C 6.477347 6.906813 6.855321 6.938442 6.787329 31 C 10.013415 10.298344 10.215774 10.443266 10.444337 32 H 5.561186 6.184718 6.860846 6.453659 5.634470 33 H 5.549161 6.153415 6.028674 4.910531 3.897417 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375732 3.700083 2.727557 37 H 5.537137 6.335497 7.166598 7.576996 7.139972 38 H 7.215566 7.847151 8.389606 8.767530 8.461558 39 H 9.234976 9.690673 9.989230 10.361376 10.210528 40 H 8.286179 8.528793 8.200459 8.226079 8.248218 41 H 5.925140 6.329683 6.127229 6.074070 5.923722 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098630 4.722051 3.021736 2.507079 1.401264 27 C 7.283859 5.974242 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127727 4.132242 3.772892 2.485695 1.400650 31 C 8.831539 7.726902 6.621071 5.705511 4.230507 32 H 6.302924 7.329214 9.053119 9.467230 10.897096 33 H 5.004381 6.455929 8.790448 8.600211 9.774268 34 H 2.961721 3.061183 4.264151 4.677287 6.023771 35 H 4.871055 5.274415 6.687665 6.291466 7.003203 36 H 1.085495 2.131791 4.486835 3.912321 4.945765 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293837 4.840720 2.721579 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951831 6.156565 5.897185 4.634957 3.406515 41 H 4.471694 3.734288 4.039987 2.676527 2.147024 42 H 2.751396 4.143531 6.477888 6.199785 7.344960 43 H 3.084930 4.113279 6.090406 6.132858 7.408633 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919757 13.240230 13.622345 12.748778 11.372906 33 H 11.053137 12.175978 12.160684 11.019281 9.770210 34 H 6.953233 8.232136 8.680499 7.968010 6.638331 35 H 8.128504 8.984361 8.856106 7.845354 6.853582 36 H 6.264973 7.329783 7.313119 6.227929 4.937238 37 H 2.911324 4.245370 5.282063 5.311278 4.313307 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604373 9.719722 9.744402 8.660258 7.392395 43 H 8.499634 9.715697 9.968784 9.065226 7.751001 31 32 33 34 35 31 C 0.000000 32 H 15.035616 0.000000 33 H 13.451328 4.168234 0.000000 34 H 10.077258 5.535127 6.123597 0.000000 35 H 9.982400 7.894454 7.019760 4.186019 0.000000 36 H 8.632460 6.869214 4.860575 3.972651 5.117557 37 H 6.624292 9.746876 9.768086 4.956047 7.481311 38 H 4.586826 11.772942 11.263996 6.845312 8.501818 39 H 2.673777 14.053729 13.154549 9.015657 9.904710 40 H 2.673985 13.224181 11.203541 8.584158 8.006920 41 H 4.600515 10.744663 8.888649 6.237851 6.164552 42 H 11.052886 5.194037 2.567932 4.798252 6.240314 43 H 11.330570 4.807525 3.518182 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614228 2.249153 0.000000 39 H 8.328833 4.697408 2.460373 0.000000 40 H 6.550594 6.333409 4.958905 4.301268 0.000000 41 H 4.134832 4.787080 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832318 10.686548 8.928412 43 H 3.237850 6.969145 8.527019 10.582981 9.506607 41 42 43 41 H 0.000000 42 H 6.577352 0.000000 43 H 7.126991 1.780559 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): 0.3272163 0.0637436 0.0618389 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 2865.8970738704 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1757. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1794 1302. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2484 1735. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000007 -0.000000127 -0.000001013 2 9 -0.000000158 0.000001500 0.000000335 3 9 -0.000000126 0.000001375 0.000000851 4 8 -0.000000150 0.000000935 -0.000000946 5 1 -0.000000192 0.000001347 -0.000001078 6 7 -0.000000317 0.000002708 -0.000000217 7 7 -0.000000266 0.000002012 -0.000000824 8 7 -0.000000172 0.000001716 -0.000000375 9 7 0.000000091 -0.000000720 -0.000000093 10 7 0.000000463 -0.000003908 0.000000970 11 6 -0.000000321 0.000002627 -0.000000729 12 6 -0.000000248 0.000002119 -0.000000052 13 6 -0.000000133 0.000001046 -0.000000340 14 6 -0.000000128 0.000000778 -0.000000367 15 6 -0.000000075 0.000000966 0.000000182 16 6 -0.000000116 0.000001095 0.000000017 17 6 -0.000000122 0.000001326 0.000000482 18 6 -0.000000147 0.000001241 0.000001117 19 6 -0.000000042 0.000001328 0.000001234 20 6 -0.000000084 0.000001117 0.000000810 21 6 -0.000000042 0.000000256 -0.000000051 22 6 0.000000026 -0.000000200 -0.000000321 23 6 0.000000052 -0.000000920 -0.000000911 24 6 0.000000102 -0.000001132 -0.000000334 25 6 0.000000189 -0.000001718 -0.000000055 26 6 0.000000177 -0.000002170 -0.000000353 27 6 0.000000284 -0.000002668 -0.000000136 28 6 0.000000331 -0.000002847 0.000000487 29 6 0.000000297 -0.000002463 0.000000855 30 6 0.000000257 -0.000001810 0.000000585 31 6 0.000000448 -0.000003487 0.000000677 32 1 -0.000000382 0.000002984 -0.000001002 33 1 -0.000000199 0.000001986 0.000000370 34 1 -0.000000133 0.000001067 -0.000000451 35 1 -0.000000060 0.000001139 0.000001462 36 1 0.000000002 0.000000055 0.000000284 37 1 0.000000064 -0.000001095 -0.000001219 38 1 0.000000177 -0.000002065 -0.000000884 39 1 0.000000314 -0.000003056 -0.000000417 40 1 0.000000349 -0.000002549 0.000001280 41 1 0.000000221 -0.000001527 0.000000804 42 1 -0.000000097 0.000000900 0.000000096 43 1 -0.000000127 0.000000839 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003908 RMS 0.000001146 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 0.000000025 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 157 DE= 9.09D-13 DEPred=-6.03D-12 R=-1.51D-01 Trust test=-1.51D-01 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.55449069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.65251 0.34749 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 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0.00000 -0.00000 0.00000 -0.00000 0.01647 D91 0.00695 0.00000 -0.00000 0.00000 -0.00000 0.00695 D92 -3.12607 -0.00000 -0.00000 0.00000 -0.00000 -3.12607 D93 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D94 -0.00504 -0.00000 0.00000 -0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 0.00000 -0.00000 0.00000 -0.00548 D96 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D99 3.12956 0.00000 0.00000 -0.00000 0.00000 3.12956 D100 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 -0.00000 0.00000 3.13611 D104 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 0.00000 0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.214056D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618118 5.312592 7.284428 2 9 0 -1.113998 7.942126 3.832611 3 9 0 3.890594 9.618383 3.870327 4 8 0 3.106221 5.627731 4.901542 5 1 0 3.255439 5.388008 3.965264 6 7 0 5.272912 7.439830 0.955625 7 7 0 4.363251 6.039329 2.465100 8 7 0 4.956403 7.080646 3.087592 9 7 0 2.048746 7.544108 8.478211 10 7 0 -0.372923 9.400893 15.457666 11 6 0 4.576209 6.301029 1.188003 12 6 0 5.490156 7.904708 2.173834 13 6 0 4.935427 7.172740 4.539300 14 6 0 3.532496 6.929902 5.061230 15 6 0 2.417082 8.010127 4.922022 16 6 0 1.059371 7.519468 4.584763 17 6 0 0.115832 8.375078 4.148246 18 6 0 0.349401 9.805988 4.257550 19 6 0 1.638405 10.186030 4.202711 20 6 0 2.662345 9.349266 4.360354 21 6 0 3.065464 7.582007 6.293758 22 6 0 2.282563 6.923122 7.359867 23 6 0 0.985107 5.532057 8.862339 24 6 0 1.313414 6.768400 9.347572 25 6 0 0.950694 7.317984 10.667574 26 6 0 0.329366 6.523593 11.640423 27 6 0 -0.014655 7.054606 12.873221 28 6 0 0.265970 8.398115 13.149940 29 6 0 0.891194 9.200910 12.189865 30 6 0 1.229505 8.659364 10.958749 31 6 0 -0.087931 8.953640 14.428302 32 1 0 4.216070 5.648209 0.406198 33 1 0 6.011135 8.812960 2.439980 34 1 0 0.827465 6.468512 4.705275 35 1 0 -0.477389 10.443502 4.565399 36 1 0 3.693263 8.374096 6.689692 37 1 0 0.411222 4.748242 9.334510 38 1 0 0.117371 5.478757 11.441328 39 1 0 -0.494722 6.436553 13.623392 40 1 0 1.106743 10.240145 12.411410 41 1 0 1.713413 9.271416 10.207057 42 1 0 5.320188 8.149263 4.822494 43 1 0 5.578063 6.392564 4.956275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127762 0.000000 3 F 5.946433 5.277992 0.000000 4 O 2.826996 4.930444 4.195706 0.000000 5 H 3.701805 5.062914 4.278844 0.977932 0.000000 6 N 7.611597 7.022960 3.892606 4.852682 4.163904 7 N 5.593731 5.957431 3.873976 2.772325 1.975337 8 N 5.646556 6.176323 2.861596 2.970614 2.555114 9 N 2.567143 5.634089 5.378440 4.193246 5.145053 10 N 9.353089 11.739638 12.348737 11.737672 12.702109 11 C 6.847898 6.485801 4.320852 4.050256 3.207993 12 C 6.915917 6.809390 2.893677 4.278804 3.812736 13 C 4.690460 6.138966 2.742329 2.421625 2.517369 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673690 3.695939 2.421526 2.480150 2.914402 16 C 3.531386 2.338355 3.596066 2.805104 3.122438 17 C 4.633715 1.341475 3.983952 4.130108 4.337419 18 C 5.564372 2.407507 3.567238 5.047039 5.296134 19 C 5.766089 3.570406 2.346286 4.839518 5.068747 20 C 5.092676 4.064397 1.349499 3.786784 4.024851 21 C 2.868184 4.863623 3.271191 2.399817 3.204936 22 C 1.743842 5.001652 4.693302 2.898243 3.850506 23 C 1.714255 5.959264 7.075317 4.494017 5.399677 24 C 2.543381 6.138791 6.690626 4.927724 5.886101 25 C 3.989076 7.167232 7.754832 6.383602 7.345585 26 C 4.701287 8.065821 9.090351 7.343433 8.292137 27 C 6.077431 9.150349 10.142782 8.678911 9.634458 28 C 6.764096 9.429998 10.036841 9.153039 10.117112 29 C 6.301646 8.686139 8.853553 8.413893 9.368668 30 C 4.985232 7.535800 7.631962 7.028700 7.982169 31 C 8.197729 10.693205 11.302274 10.584112 11.548464 32 H 7.360166 6.738842 5.279053 4.630368 3.695601 33 H 7.417536 7.311996 2.681658 4.964221 4.653025 34 H 2.934844 2.588891 4.472314 2.436834 2.758653 35 H 6.173370 2.683119 4.499247 6.012229 6.312859 36 H 3.746030 5.608856 3.088044 3.329357 4.065824 37 H 2.444980 6.542024 8.104419 5.261912 6.109638 38 H 4.422632 8.091788 9.417738 7.191955 8.108468 39 H 6.775681 9.925202 11.156941 9.470568 10.413578 40 H 7.129392 9.154692 9.004806 9.037167 9.974845 41 H 4.921699 7.098931 6.709296 6.585198 7.511237 42 H 5.273816 6.513180 2.260237 3.356490 3.552824 43 H 4.718877 6.960420 3.799045 2.588044 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616555 6.142315 0.000000 10 N 15.685357 14.231592 13.667626 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418377 12 C 1.321871 2.198724 1.341240 7.191557 14.597070 13 C 3.609427 2.431936 1.454778 4.897536 12.343174 14 C 4.488326 2.867606 2.438336 3.775516 11.377345 15 C 4.920702 3.702443 3.267602 3.605458 10.987181 16 C 5.561557 4.195164 4.197731 4.017263 11.127050 17 C 6.137018 5.131206 5.121686 4.814069 11.366361 18 C 6.382975 5.788919 5.479120 5.081127 11.230692 19 C 5.594178 5.257300 4.679317 5.042621 11.460187 20 C 4.696082 4.176212 3.468323 4.537824 11.505036 21 C 5.778297 4.326977 3.755865 2.409768 9.955302 22 C 7.086854 5.391576 5.042476 1.300380 8.874982 23 C 9.194618 7.252162 7.177536 2.308080 7.765982 24 C 9.303399 7.563165 7.249567 1.377761 6.863454 25 C 10.631010 8.975583 8.576606 2.459708 5.388456 26 C 11.808601 10.034605 9.740159 3.741298 4.831502 27 C 13.043614 11.336923 10.975912 4.879893 3.508956 28 C 13.217001 11.684066 11.179747 5.072738 2.596025 29 C 12.186427 10.799158 10.191802 4.226262 3.509488 30 C 10.858126 9.424809 8.850833 2.840427 4.833000 31 C 14.578865 13.092915 12.552495 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570246 16.176779 33 H 2.152620 3.226325 2.129031 7.332853 14.510755 34 H 5.896214 4.207656 4.476576 4.108951 11.209536 35 H 7.424182 6.873121 6.558873 5.486159 10.942551 36 H 6.020605 4.873110 4.030343 2.567511 9.719338 37 H 10.054173 8.029585 8.069868 3.351359 7.730142 38 H 11.848012 9.945572 9.786071 4.095846 5.635114 39 H 13.955089 12.176419 11.879929 5.845408 3.488080 40 H 12.507348 11.277446 10.570521 4.860663 3.489044 41 H 10.080364 8.798063 8.124238 2.466768 5.651412 42 H 3.931693 3.305277 2.069824 4.942955 12.127859 43 H 4.146696 2.794011 2.086120 5.117242 12.439593 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060383 3.622117 1.516442 0.000000 15 C 4.639585 4.124007 2.681372 1.558979 0.000000 16 C 5.038921 5.058937 3.891799 2.586688 1.482521 17 C 5.741053 5.744816 4.982674 3.820428 2.455131 18 C 6.290689 5.863796 5.295754 4.364615 2.818145 19 C 5.728210 4.914952 4.479236 3.863548 2.420392 20 C 4.797753 3.855403 3.152172 2.664904 1.472724 21 C 5.476495 4.791351 2.596611 1.470540 1.576498 22 C 6.613601 6.176334 3.880154 2.616507 2.672595 23 C 8.507807 8.406012 6.081574 4.784516 4.870060 24 C 8.800162 8.378477 6.033403 4.829403 4.727099 25 C 10.200041 9.648553 7.311288 6.184448 5.969985 26 C 11.284428 10.870029 8.489001 7.328773 7.190637 27 C 12.577291 12.062441 9.693890 8.580503 8.369464 28 C 12.886578 12.165955 9.871600 8.846077 8.513311 29 C 11.959499 11.097363 8.888219 7.934191 7.521159 30 C 10.593850 9.792721 7.559976 6.563196 6.186592 31 C 14.286220 13.505084 11.233792 10.244269 9.875964 32 H 1.080321 3.136817 4.463654 4.876406 5.404413 33 H 3.152182 1.080358 2.873084 4.069460 4.440978 34 H 5.143184 5.496503 4.171192 2.767089 2.224958 35 H 7.355660 6.912066 6.324329 5.354476 3.798217 36 H 5.945233 4.882840 2.758698 2.182528 2.210378 37 H 9.280294 9.329208 7.024291 5.723890 5.842381 38 H 11.211068 10.983556 8.586107 7.380688 7.361920 39 H 13.430250 13.002562 10.608922 9.474835 9.309596 40 H 12.390267 11.378776 9.275662 8.418262 7.923440 41 H 9.917769 8.981333 6.849035 5.938963 5.478831 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900253 3.168010 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631791 2.650238 22 C 3.090797 4.137318 4.655362 4.585754 3.876530 23 C 4.717305 5.573247 6.314640 6.618035 6.136129 24 C 4.828353 5.572128 6.005380 6.185096 5.775191 25 C 6.087117 6.657032 6.902182 7.105849 6.843748 26 C 7.162891 7.720512 8.079686 8.393247 8.150253 27 C 8.370673 8.825297 9.051653 9.365691 9.214158 28 C 8.646604 9.002976 9.003537 9.226762 9.159920 29 C 7.790578 8.121011 7.973787 8.082290 8.028713 30 C 6.477346 6.906811 6.855319 6.938441 6.787328 31 C 10.013411 10.298340 10.215769 10.443263 10.444334 32 H 5.561184 6.184715 6.860843 6.453657 5.634468 33 H 5.549160 6.153415 6.028673 4.910530 3.897416 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375733 3.700084 2.727557 37 H 5.537137 6.335497 7.166598 7.576996 7.139972 38 H 7.215563 7.847148 8.389602 8.767528 8.461556 39 H 9.234973 9.690668 9.989226 10.361373 10.210526 40 H 8.286177 8.528790 8.200457 8.226077 8.248216 41 H 5.925139 6.329682 6.127228 6.074069 5.923721 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098631 4.722051 3.021736 2.507079 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127727 4.132242 3.772892 2.485695 1.400650 31 C 8.831539 7.726902 6.621071 5.705511 4.230507 32 H 6.302923 7.329213 9.053118 9.467229 10.897095 33 H 5.004381 6.455929 8.790448 8.600211 9.774268 34 H 2.961721 3.061182 4.264150 4.677286 6.023769 35 H 4.871055 5.274415 6.687666 6.291465 7.003201 36 H 1.085495 2.131791 4.486835 3.912322 4.945766 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293837 4.840720 2.721579 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951830 6.156565 5.897185 4.634957 3.406515 41 H 4.471694 3.734288 4.039987 2.676527 2.147024 42 H 2.751396 4.143531 6.477889 6.199786 7.344962 43 H 3.084930 4.113279 6.090407 6.132860 7.408636 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919756 13.240229 13.622344 12.748776 11.372905 33 H 11.053137 12.175979 12.160685 11.019281 9.770210 34 H 6.953230 8.232133 8.680496 7.968007 6.638329 35 H 8.128500 8.984356 8.856102 7.845351 6.853580 36 H 6.264974 7.329784 7.313119 6.227930 4.937239 37 H 2.911324 4.245370 5.282063 5.311278 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604375 9.719723 9.744404 8.660260 7.392396 43 H 8.499637 9.715700 9.968787 9.065228 7.751002 31 32 33 34 35 31 C 0.000000 32 H 15.035615 0.000000 33 H 13.451329 4.168234 0.000000 34 H 10.077255 5.535125 6.123596 0.000000 35 H 9.982395 7.894450 7.019759 4.186019 0.000000 36 H 8.632461 6.869213 4.860575 3.972651 5.117558 37 H 6.624292 9.746875 9.768085 4.956047 7.481312 38 H 4.586826 11.772942 11.263997 6.845309 8.501813 39 H 2.673777 14.053728 13.154550 9.015654 9.904705 40 H 2.673985 13.224179 11.203541 8.584156 8.006917 41 H 4.600515 10.744662 8.888648 6.237850 6.164552 42 H 11.052887 5.194037 2.567932 4.798252 6.240314 43 H 11.330573 4.807525 3.518182 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614229 2.249152 0.000000 39 H 8.328834 4.697408 2.460373 0.000000 40 H 6.550594 6.333409 4.958905 4.301268 0.000000 41 H 4.134832 4.787081 4.295933 4.958191 2.483075 42 H 2.486738 7.484863 8.832320 10.686550 8.928412 43 H 3.237850 6.969145 8.527023 10.582985 9.506609 41 42 43 41 H 0.000000 42 H 6.577352 0.000000 43 H 7.126992 1.780559 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): 0.3272165 0.0637436 0.0618389 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 2865.8971889691 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000004 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2822. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1942 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2822. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2484 1735. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 1 cycles NFock= 1 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 -0.000000083 -0.000000127 -0.000001061 2 9 -0.000000131 0.000001494 0.000000311 3 9 -0.000000185 0.000001372 0.000000911 4 8 -0.000000157 0.000000927 -0.000000955 5 1 -0.000000164 0.000001326 -0.000001087 6 7 -0.000000184 0.000002619 -0.000000188 7 7 -0.000000309 0.000002021 -0.000000829 8 7 -0.000000285 0.000001844 -0.000000350 9 7 0.000000178 -0.000000801 -0.000000033 10 7 0.000000596 -0.000003961 0.000001009 11 6 -0.000000197 0.000002542 -0.000000762 12 6 -0.000000321 0.000002144 -0.000000046 13 6 -0.000000170 0.000001074 -0.000000339 14 6 -0.000000111 0.000000813 -0.000000380 15 6 -0.000000067 0.000000917 0.000000195 16 6 -0.000000178 0.000001116 0.000000009 17 6 -0.000000111 0.000001307 0.000000479 18 6 -0.000000149 0.000001208 0.000001131 19 6 -0.000000075 0.000001346 0.000001212 20 6 0.000000033 0.000001156 0.000000735 21 6 -0.000000078 0.000000272 -0.000000001 22 6 -0.000000029 -0.000000153 -0.000000315 23 6 0.000000028 -0.000000861 -0.000000915 24 6 0.000000118 -0.000001121 -0.000000321 25 6 0.000000175 -0.000001715 -0.000000088 26 6 0.000000261 -0.000002176 -0.000000366 27 6 0.000000379 -0.000002753 -0.000000101 28 6 0.000000369 -0.000002883 0.000000416 29 6 0.000000269 -0.000002414 0.000000779 30 6 0.000000136 -0.000001808 0.000000538 31 6 0.000000320 -0.000003394 0.000000791 32 1 -0.000000338 0.000002958 -0.000001003 33 1 -0.000000226 0.000001998 0.000000372 34 1 -0.000000127 0.000001054 -0.000000452 35 1 -0.000000061 0.000001151 0.000001454 36 1 -0.000000001 0.000000071 0.000000285 37 1 0.000000049 -0.000001095 -0.000001222 38 1 0.000000217 -0.000002077 -0.000000868 39 1 0.000000368 -0.000003078 -0.000000380 40 1 0.000000312 -0.000002532 0.000001278 41 1 0.000000161 -0.000001509 0.000000783 42 1 -0.000000110 0.000000897 0.000000095 43 1 -0.000000122 0.000000834 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003961 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000645 RMS 0.000000124 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 158 DE= -3.55D-11 DEPred=-1.21D-12 R= 2.92D+01 Trust test= 2.92D+01 RLast= 7.43D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-3.97392140D-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: 0.22723 0.77277 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 -0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 -0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 -0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 0.00000 0.00000 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0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.882628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618101 5.312600 7.284422 2 9 0 -1.114002 7.942123 3.832596 3 9 0 3.890588 9.618385 3.870321 4 8 0 3.106217 5.627735 4.901542 5 1 0 3.255444 5.388008 3.965266 6 7 0 5.272929 7.439822 0.955631 7 7 0 4.363264 6.039325 2.465107 8 7 0 4.956407 7.080646 3.087598 9 7 0 2.048738 7.544112 8.478209 10 7 0 -0.372897 9.400882 15.457680 11 6 0 4.576229 6.301019 1.188010 12 6 0 5.490163 7.904707 2.173840 13 6 0 4.935423 7.172746 4.539306 14 6 0 3.532490 6.929906 5.061230 15 6 0 2.417075 8.010129 4.922015 16 6 0 1.059366 7.519468 4.584754 17 6 0 0.115827 8.375077 4.148234 18 6 0 0.349394 9.805986 4.257537 19 6 0 1.638398 10.186031 4.202700 20 6 0 2.662338 9.349267 4.360346 21 6 0 3.065453 7.582013 6.293755 22 6 0 2.282551 6.923128 7.359863 23 6 0 0.985093 5.532063 8.862334 24 6 0 1.313406 6.768404 9.347570 25 6 0 0.950692 7.317985 10.667575 26 6 0 0.329365 6.523593 11.640424 27 6 0 -0.014649 7.054603 12.873225 28 6 0 0.265982 8.398110 13.149948 29 6 0 0.891204 9.200906 12.189872 30 6 0 1.229508 8.659364 10.958753 31 6 0 -0.087912 8.953632 14.428313 32 1 0 4.216098 5.648194 0.406206 33 1 0 6.011136 8.812962 2.439985 34 1 0 0.827461 6.468512 4.705266 35 1 0 -0.477398 10.443500 4.565383 36 1 0 3.693249 8.374103 6.689690 37 1 0 0.411207 4.748249 9.334504 38 1 0 0.117366 5.478758 11.441326 39 1 0 -0.494715 6.436549 13.623396 40 1 0 1.106758 10.240140 12.411420 41 1 0 1.713416 9.271416 10.207061 42 1 0 5.320180 8.149271 4.822499 43 1 0 5.578059 6.392573 4.956287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127755 0.000000 3 F 5.946433 5.277992 0.000000 4 O 2.826997 4.930445 4.195706 0.000000 5 H 3.701807 5.062920 4.278845 0.977932 0.000000 6 N 7.611598 7.022971 3.892611 4.852681 4.163902 7 N 5.593732 5.957441 3.873980 2.772325 1.975336 8 N 5.646556 6.176328 2.861598 2.970614 2.555112 9 N 2.567143 5.634098 5.378443 4.193246 5.145054 10 N 9.353089 11.739667 12.348745 11.737671 12.702110 11 C 6.847900 6.485814 4.320858 4.050255 3.207992 12 C 6.915918 6.809395 2.893680 4.278803 3.812735 13 C 4.690462 6.138968 2.742330 2.421626 2.517368 14 C 3.350097 4.911620 2.962164 1.379442 1.911895 15 C 3.673688 3.695939 2.421526 2.480149 2.914404 16 C 3.531381 2.338355 3.596065 2.805104 3.122442 17 C 4.633709 1.341475 3.983952 4.130109 4.337424 18 C 5.564366 2.407507 3.567238 5.047039 5.296138 19 C 5.766085 3.570406 2.346286 4.839518 5.068751 20 C 5.092674 4.064396 1.349499 3.786783 4.024853 21 C 2.868184 4.863622 3.271192 2.399817 3.204937 22 C 1.743842 5.001653 4.693304 2.898243 3.850507 23 C 1.714255 5.959266 7.075318 4.494018 5.399678 24 C 2.543381 6.138800 6.690629 4.927724 5.886103 25 C 3.989076 7.167248 7.754837 6.383602 7.345586 26 C 4.701287 8.065836 9.090355 7.343432 8.292137 27 C 6.077431 9.150368 10.142787 8.678911 9.634458 28 C 6.764096 9.430022 10.036848 9.153038 10.117113 29 C 6.301646 8.686164 8.853560 8.413893 9.368670 30 C 4.985232 7.535820 7.631968 7.028700 7.982171 31 C 8.197730 10.693232 11.302281 10.584111 11.548465 32 H 7.360168 6.738860 5.279060 4.630368 3.695600 33 H 7.417536 7.311998 2.681658 4.964220 4.653023 34 H 2.934841 2.588891 4.472313 2.436834 2.758657 35 H 6.173363 2.683119 4.499247 6.012229 6.312863 36 H 3.746030 5.608855 3.088045 3.329357 4.065824 37 H 2.444980 6.542025 8.104420 5.261913 6.109640 38 H 4.422632 8.091799 9.417741 7.191954 8.108468 39 H 6.775681 9.925222 11.156946 9.470566 10.413578 40 H 7.129392 9.154719 9.004813 9.037167 9.974846 41 H 4.921699 7.098951 6.709303 6.585198 7.511239 42 H 5.273817 6.513180 2.260237 3.356490 3.552824 43 H 4.718879 6.960422 3.799046 2.588045 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185075 6.616555 6.142314 0.000000 10 N 15.685360 14.231593 13.667622 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815401 15.418381 12 C 1.321871 2.198724 1.341240 7.191557 14.597068 13 C 3.609427 2.431936 1.454778 4.897532 12.343166 14 C 4.488327 2.867607 2.438336 3.775515 11.377344 15 C 4.920707 3.702448 3.267603 3.605462 10.987191 16 C 5.561563 4.195172 4.197733 4.017270 11.127067 17 C 6.137028 5.131216 5.121690 4.814077 11.366384 18 C 6.382986 5.788929 5.479124 5.081133 11.230717 19 C 5.594188 5.257309 4.679321 5.042627 11.460206 20 C 4.696089 4.176218 3.468325 4.537828 11.505048 21 C 5.778299 4.326979 3.755865 2.409768 9.955302 22 C 7.086855 5.391578 5.042476 1.300380 8.874982 23 C 9.194620 7.252163 7.177536 2.308080 7.765982 24 C 9.303401 7.563166 7.249566 1.377761 6.863454 25 C 10.631013 8.975583 8.576604 2.459708 5.388456 26 C 11.808602 10.034605 9.740157 3.741297 4.831502 27 C 13.043616 11.336923 10.975909 4.879893 3.508956 28 C 13.217004 11.684066 11.179744 5.072738 2.596025 29 C 12.186431 10.799159 10.191799 4.226262 3.509488 30 C 10.858130 9.424810 8.850831 2.840427 4.833000 31 C 14.578868 13.092916 12.552491 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570250 16.176786 33 H 2.152620 3.226325 2.129031 7.332852 14.510751 34 H 5.896218 4.207661 4.476578 4.108958 11.209552 35 H 7.424193 6.873131 6.558877 5.486166 10.942581 36 H 6.020606 4.873111 4.030343 2.567509 9.719334 37 H 10.054174 8.029586 8.069867 3.351359 7.730142 38 H 11.848013 9.945572 9.786069 4.095846 5.635114 39 H 13.955090 12.176418 11.879925 5.845408 3.488081 40 H 12.507352 11.277447 10.570518 4.860663 3.489044 41 H 10.080368 8.798065 8.124236 2.466769 5.651412 42 H 3.931694 3.305277 2.069824 4.942951 12.127849 43 H 4.146695 2.794009 2.086120 5.117234 12.439576 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060384 3.622118 1.516442 0.000000 15 C 4.639591 4.124009 2.681372 1.558979 0.000000 16 C 5.038930 5.058940 3.891799 2.586688 1.482521 17 C 5.741065 5.744821 4.982675 3.820428 2.455131 18 C 6.290702 5.863801 5.295754 4.364615 2.818145 19 C 5.728222 4.914957 4.479237 3.863548 2.420392 20 C 4.797761 3.855406 3.152172 2.664904 1.472724 21 C 5.476498 4.791352 2.596610 1.470540 1.576498 22 C 6.613603 6.176334 3.880153 2.616507 2.672596 23 C 8.507808 8.406012 6.081572 4.784516 4.870061 24 C 8.800164 8.378477 6.033399 4.829403 4.727103 25 C 10.200044 9.648553 7.311283 6.184448 5.969991 26 C 11.284430 10.870028 8.488996 7.328772 7.190642 27 C 12.577293 12.062440 9.693884 8.580502 8.369471 28 C 12.886581 12.165955 9.871593 8.846076 8.513319 29 C 11.959504 11.097362 8.888212 7.934190 7.521168 30 C 10.593855 9.792721 7.559970 6.563195 6.186600 31 C 14.286224 13.505083 11.233784 10.244268 9.875973 32 H 1.080321 3.136817 4.463654 4.876408 5.404421 33 H 3.152183 1.080358 2.873084 4.069460 4.440978 34 H 5.143190 5.496504 4.171192 2.767089 2.224958 35 H 7.355674 6.912071 6.324329 5.354475 3.798217 36 H 5.945235 4.882841 2.758697 2.182529 2.210378 37 H 9.280295 9.329209 7.024290 5.723890 5.842382 38 H 11.211069 10.983555 8.586103 7.380687 7.361923 39 H 13.430252 13.002560 10.608915 9.474834 9.309602 40 H 12.390272 11.378776 9.275655 8.418261 7.923450 41 H 9.917774 8.981333 6.849029 5.938963 5.478840 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900251 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058228 3.631791 2.650238 22 C 3.090798 4.137319 4.655362 4.585754 3.876531 23 C 4.717307 5.573248 6.314641 6.618036 6.136130 24 C 4.828359 5.572135 6.005386 6.185101 5.775195 25 C 6.087127 6.657045 6.902195 7.105859 6.843754 26 C 7.162901 7.720525 8.079698 8.393256 8.150259 27 C 8.370685 8.825313 9.051669 9.365703 9.214166 28 C 8.646619 9.002995 9.003557 9.226777 9.159930 29 C 7.790593 8.121031 7.973808 8.082307 8.028724 30 C 6.477359 6.906828 6.855336 6.938455 6.787337 31 C 10.013427 10.298362 10.215792 10.443280 10.444345 32 H 5.561195 6.184730 6.860860 6.453671 5.634478 33 H 5.549161 6.153416 6.028675 4.910532 3.897417 34 H 1.082964 2.109905 3.401139 3.837986 3.432855 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375732 3.700083 2.727557 37 H 5.537138 6.335498 7.166598 7.576997 7.139973 38 H 7.215570 7.847156 8.389611 8.767534 8.461560 39 H 9.234984 9.690683 9.989241 10.361384 10.210534 40 H 8.286194 8.528813 8.200481 8.226096 8.248229 41 H 5.925153 6.329700 6.127247 6.074084 5.923731 42 H 4.313665 5.252705 5.269972 4.253006 2.952575 43 H 4.671886 5.866793 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098630 4.722051 3.021736 2.507079 1.401264 27 C 7.283859 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127727 4.132242 3.772892 2.485695 1.400650 31 C 8.831538 7.726902 6.621071 5.705511 4.230507 32 H 6.302927 7.329216 9.053120 9.467233 10.897099 33 H 5.004381 6.455929 8.790447 8.600210 9.774266 34 H 2.961721 3.061184 4.264153 4.677293 6.023780 35 H 4.871054 5.274415 6.687666 6.291472 7.003215 36 H 1.085495 2.131790 4.486834 3.912320 4.945763 37 H 4.931673 3.482993 1.080118 2.212501 2.944769 38 H 6.293837 4.840720 2.721579 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951830 6.156565 5.897186 4.634958 3.406515 41 H 4.471694 3.734288 4.039987 2.676527 2.147024 42 H 2.751395 4.143529 6.477887 6.199782 7.344956 43 H 3.084928 4.113276 6.090404 6.132853 7.408625 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919760 13.240233 13.622350 12.748783 11.372912 33 H 11.053135 12.175976 12.160682 11.019278 9.770208 34 H 6.953241 8.232145 8.680511 7.968022 6.638342 35 H 8.128514 8.984375 8.856126 7.845377 6.853601 36 H 6.264972 7.329781 7.313116 6.227926 4.937236 37 H 2.911324 4.245370 5.282063 5.311278 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604369 9.719717 9.744396 8.660251 7.392389 43 H 8.499626 9.715687 9.968772 9.065214 7.750990 31 32 33 34 35 31 C 0.000000 32 H 15.035621 0.000000 33 H 13.451326 4.168234 0.000000 34 H 10.077270 5.535133 6.123596 0.000000 35 H 9.982423 7.894468 7.019761 4.186019 0.000000 36 H 8.632457 6.869216 4.860575 3.972652 5.117556 37 H 6.624292 9.746877 9.768085 4.956049 7.481312 38 H 4.586826 11.772944 11.263995 6.845317 8.501823 39 H 2.673777 14.053732 13.154547 9.015665 9.904723 40 H 2.673985 13.224188 11.203538 8.584172 8.006947 41 H 4.600515 10.744669 8.888647 6.237863 6.164574 42 H 11.052878 5.194038 2.567932 4.798252 6.240313 43 H 11.330557 4.807523 3.518183 4.757832 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614228 2.249152 0.000000 39 H 8.328832 4.697408 2.460373 0.000000 40 H 6.550590 6.333409 4.958905 4.301268 0.000000 41 H 4.134829 4.787081 4.295933 4.958191 2.483075 42 H 2.486736 7.484862 8.832315 10.686543 8.928403 43 H 3.237848 6.969143 8.527014 10.582972 9.506594 41 42 43 41 H 0.000000 42 H 6.577345 0.000000 43 H 7.126979 1.780559 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): 0.3272157 0.0637436 0.0618388 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 2865.8966057364 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2077 302. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2235 2143. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 0.000000025 -0.000000130 -0.000001041 2 9 -0.000000181 0.000001489 0.000000342 3 9 -0.000000175 0.000001332 0.000000867 4 8 -0.000000165 0.000000822 -0.000000906 5 1 -0.000000229 0.000001373 -0.000001087 6 7 -0.000000376 0.000002692 -0.000000259 7 7 -0.000000266 0.000002014 -0.000000756 8 7 -0.000000163 0.000001611 -0.000000465 9 7 0.000000066 -0.000000661 0.000000019 10 7 0.000000414 -0.000003889 0.000000986 11 6 -0.000000317 0.000002754 -0.000000780 12 6 -0.000000222 0.000002131 0.000000021 13 6 -0.000000097 0.000001031 -0.000000331 14 6 -0.000000044 0.000000920 -0.000000382 15 6 -0.000000212 0.000000916 0.000000197 16 6 -0.000000071 0.000001061 0.000000017 17 6 -0.000000090 0.000001383 0.000000464 18 6 -0.000000163 0.000001296 0.000001106 19 6 -0.000000073 0.000001195 0.000001277 20 6 0.000000049 0.000001241 0.000000747 21 6 -0.000000031 0.000000238 -0.000000017 22 6 0.000000003 -0.000000289 -0.000000358 23 6 0.000000051 -0.000000918 -0.000000836 24 6 0.000000110 -0.000001122 -0.000000397 25 6 0.000000201 -0.000001717 -0.000000065 26 6 0.000000193 -0.000002200 -0.000000328 27 6 0.000000296 -0.000002706 -0.000000145 28 6 0.000000313 -0.000002820 0.000000515 29 6 0.000000274 -0.000002451 0.000000849 30 6 0.000000259 -0.000001797 0.000000569 31 6 0.000000498 -0.000003504 0.000000626 32 1 -0.000000399 0.000002983 -0.000000985 33 1 -0.000000181 0.000001970 0.000000358 34 1 -0.000000141 0.000001061 -0.000000445 35 1 -0.000000050 0.000001144 0.000001470 36 1 0.000000013 0.000000067 0.000000258 37 1 0.000000068 -0.000001090 -0.000001245 38 1 0.000000202 -0.000002059 -0.000000882 39 1 0.000000327 -0.000003063 -0.000000411 40 1 0.000000324 -0.000002536 0.000001264 41 1 0.000000198 -0.000001526 0.000000803 42 1 -0.000000095 0.000000904 0.000000085 43 1 -0.000000140 0.000000850 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003889 RMS 0.000001147 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 0.000000054 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 159 DE= 4.37D-11 DEPred=-1.88D-11 R=-2.32D+00 Trust test=-2.32D+00 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-7.29802253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.05629 -0.05629 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 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D91 0.00695 0.00000 -0.00000 0.00000 0.00000 0.00695 D92 -3.12607 -0.00000 0.00000 0.00000 0.00000 -3.12606 D93 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D94 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D95 -0.00548 -0.00000 0.00000 -0.00000 -0.00000 -0.00548 D96 3.13748 0.00000 -0.00000 0.00000 0.00000 3.13748 D97 -0.00358 0.00000 -0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 0.00000 -0.00000 0.00000 0.00000 3.12956 D100 -0.00786 0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 -0.00000 0.00000 0.00000 -0.00089 D109 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.163894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618159 5.312572 7.284443 2 9 0 -1.113990 7.942141 3.832653 3 9 0 3.890611 9.618374 3.870336 4 8 0 3.106227 5.627722 4.901542 5 1 0 3.255422 5.388008 3.965257 6 7 0 5.272880 7.439848 0.955609 7 7 0 4.363213 6.039345 2.465080 8 7 0 4.956394 7.080642 3.087576 9 7 0 2.048764 7.544099 8.478214 10 7 0 -0.372988 9.400918 15.457631 11 6 0 4.576158 6.301058 1.187982 12 6 0 5.490150 7.904706 2.173822 13 6 0 4.935437 7.172724 4.539286 14 6 0 3.532510 6.929891 5.061230 15 6 0 2.417098 8.010121 4.922037 16 6 0 1.059383 7.519470 4.584787 17 6 0 0.115845 8.375087 4.148280 18 6 0 0.349421 9.805994 4.257587 19 6 0 1.638427 10.186029 4.202741 20 6 0 2.662365 9.349261 4.360372 21 6 0 3.065491 7.581992 6.293766 22 6 0 2.282591 6.923107 7.359875 23 6 0 0.985139 5.532041 8.862350 24 6 0 1.313434 6.768391 9.347576 25 6 0 0.950698 7.317981 10.667571 26 6 0 0.329381 6.523589 11.640426 27 6 0 -0.014656 7.054609 12.873216 28 6 0 0.265941 8.398127 13.149921 29 6 0 0.891154 9.200923 12.189840 30 6 0 1.229482 8.659371 10.958732 31 6 0 -0.087980 8.953660 14.428274 32 1 0 4.215995 5.648255 0.406175 33 1 0 6.011151 8.812943 2.439972 34 1 0 0.827472 6.468515 4.705298 35 1 0 -0.477363 10.443512 4.565446 36 1 0 3.693296 8.374076 6.689697 37 1 0 0.411256 4.748225 9.334521 38 1 0 0.117409 5.478746 11.441342 39 1 0 -0.494715 6.436555 13.623392 40 1 0 1.106681 10.240166 12.411375 41 1 0 1.713382 9.271423 10.207036 42 1 0 5.320207 8.149242 4.822483 43 1 0 5.578071 6.392540 4.956248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127779 0.000000 3 F 5.946435 5.277993 0.000000 4 O 2.826992 4.930444 4.195706 0.000000 5 H 3.701799 5.062898 4.278841 0.977932 0.000000 6 N 7.611598 7.022947 3.892592 4.852687 4.163912 7 N 5.593727 5.957402 3.873957 2.772327 1.975341 8 N 5.646554 6.176316 2.861589 2.970617 2.555120 9 N 2.567143 5.634065 5.378434 4.193246 5.145049 10 N 9.353087 11.739558 12.348723 11.737673 12.702105 11 C 6.847897 6.485770 4.320831 4.050260 3.207999 12 C 6.915917 6.809389 2.893673 4.278808 3.812744 13 C 4.690456 6.138965 2.742328 2.421625 2.517374 14 C 3.350094 4.911620 2.962163 1.379443 1.911894 15 C 3.673695 3.695938 2.421527 2.480150 2.914395 16 C 3.531397 2.338355 3.596066 2.805104 3.122424 17 C 4.633730 1.341475 3.983952 4.130109 4.337405 18 C 5.564386 2.407507 3.567239 5.047040 5.296122 19 C 5.766097 3.570406 2.346286 4.839517 5.068736 20 C 5.092682 4.064398 1.349498 3.786784 4.024843 21 C 2.868183 4.863624 3.271190 2.399817 3.204933 22 C 1.743841 5.001648 4.693301 2.898241 3.850501 23 C 1.714256 5.959259 7.075315 4.494015 5.399671 24 C 2.543381 6.138766 6.690621 4.927723 5.886097 25 C 3.989076 7.167190 7.754824 6.383602 7.345581 26 C 4.701287 8.065787 9.090344 7.343433 8.292134 27 C 6.077431 9.150302 10.142773 8.678912 9.634454 28 C 6.764095 9.429932 10.036829 9.153040 10.117108 29 C 6.301645 8.686064 8.853539 8.413894 9.368664 30 C 4.985232 7.535734 7.631950 7.028700 7.982165 31 C 8.197728 10.693130 11.302259 10.584113 11.548460 32 H 7.360163 6.738798 5.279028 4.630370 3.695605 33 H 7.417538 7.312010 2.681670 4.964227 4.653034 34 H 2.934855 2.588891 4.472314 2.436835 2.758641 35 H 6.173386 2.683120 4.499247 6.012230 6.312847 36 H 3.746028 5.608856 3.088043 3.329357 4.065823 37 H 2.444980 6.542020 8.104418 5.261910 6.109632 38 H 4.422632 8.091773 9.417733 7.191955 8.108465 39 H 6.775681 9.925162 11.156933 9.470568 10.413575 40 H 7.129391 9.154603 9.004789 9.037169 9.974840 41 H 4.921699 7.098857 6.709282 6.585199 7.511232 42 H 5.273813 6.513182 2.260238 3.356490 3.552828 43 H 4.718869 6.960417 3.799044 2.588041 2.717692 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350430 0.000000 9 N 8.185070 6.616550 6.142319 0.000000 10 N 15.685351 14.231590 13.667635 7.617409 0.000000 11 C 1.355087 1.320915 2.088249 7.815392 15.418367 12 C 1.321871 2.198724 1.341240 7.191559 14.597075 13 C 3.609427 2.431937 1.454778 4.897545 12.343195 14 C 4.488326 2.867601 2.438336 3.775517 11.377347 15 C 4.920696 3.702426 3.267599 3.605446 10.987158 16 C 5.561548 4.195142 4.197726 4.017245 11.127006 17 C 6.137004 5.131178 5.121679 4.814047 11.366297 18 C 6.382958 5.788891 5.479113 5.081105 11.230625 19 C 5.594159 5.257272 4.679309 5.042603 11.460137 20 C 4.696068 4.176190 3.468316 4.537812 11.505007 21 C 5.778294 4.326971 3.755865 2.409768 9.955303 22 C 7.086852 5.391571 5.042477 1.300380 8.874982 23 C 9.194618 7.252159 7.177537 2.308080 7.765980 24 C 9.303396 7.563162 7.249570 1.377761 6.863453 25 C 10.631007 8.975580 8.576611 2.459708 5.388455 26 C 11.808599 10.034604 9.740164 3.741297 4.831501 27 C 13.043612 11.336922 10.975918 4.879892 3.508955 28 C 13.216996 11.684063 11.179754 5.072738 2.596024 29 C 12.186421 10.799154 10.191810 4.226263 3.509488 30 C 10.858120 9.424805 8.850840 2.840427 4.833000 31 C 14.578859 13.092912 12.552503 6.477326 1.157949 32 H 2.151439 2.100884 3.128871 8.570235 16.176760 33 H 2.152619 3.226325 2.129031 7.332860 14.510768 34 H 5.896211 4.207640 4.476574 4.108933 11.209493 35 H 7.424164 6.873092 6.558865 5.486134 10.942467 36 H 6.020601 4.873105 4.030343 2.567516 9.719348 37 H 10.054173 8.029582 8.069868 3.351359 7.730140 38 H 11.848012 9.945572 9.786074 4.095844 5.635113 39 H 13.955087 12.176419 11.879935 5.845408 3.488079 40 H 12.507340 11.277441 10.570530 4.860664 3.489045 41 H 10.080356 8.798057 8.124245 2.466770 5.651412 42 H 3.931691 3.305276 2.069823 4.942965 12.127882 43 H 4.146699 2.794020 2.086121 5.117259 12.439633 11 12 13 14 15 11 C 0.000000 12 C 2.092593 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060380 3.622119 1.516442 0.000000 15 C 4.639569 4.124008 2.681373 1.558979 0.000000 16 C 5.038900 5.058938 3.891798 2.586688 1.482520 17 C 5.741023 5.744815 4.982673 3.820428 2.455131 18 C 6.290657 5.863793 5.295754 4.364616 2.818145 19 C 5.728179 4.914948 4.479235 3.863546 2.420390 20 C 4.797729 3.855400 3.152170 2.664903 1.472724 21 C 5.476489 4.791352 2.596612 1.470539 1.576498 22 C 6.613596 6.176335 3.880157 2.616507 2.672592 23 C 8.507804 8.406014 6.081576 4.784516 4.870057 24 C 8.800156 8.378479 6.033410 4.829404 4.727089 25 C 10.200034 9.648556 7.311300 6.184450 5.969971 26 C 11.284424 10.870033 8.489011 7.328774 7.190626 27 C 12.577285 12.062445 9.693903 8.580505 8.369450 28 C 12.886569 12.165960 9.871618 8.846079 8.513290 29 C 11.959488 11.097367 8.888239 7.934194 7.521136 30 C 10.593840 9.792725 7.559994 6.563198 6.186570 31 C 14.286210 13.505088 11.233811 10.244271 9.875941 32 H 1.080321 3.136817 4.463654 4.876401 5.404392 33 H 3.152182 1.080358 2.873082 4.069465 4.440989 34 H 5.143170 5.496506 4.171192 2.767089 2.224958 35 H 7.355628 6.912062 6.324329 5.354476 3.798217 36 H 5.945226 4.882839 2.758701 2.182528 2.210377 37 H 9.280291 9.329210 7.024293 5.723889 5.842379 38 H 11.211067 10.983558 8.586112 7.380688 7.361913 39 H 13.430247 13.002566 10.608933 9.474837 9.309583 40 H 12.390253 11.378781 9.275686 8.418265 7.923413 41 H 9.917756 8.981337 6.849055 5.938966 5.478805 42 H 4.144754 2.665348 1.087123 2.177080 2.908145 43 H 3.900260 3.168008 1.093400 2.117567 3.550985 16 17 18 19 20 16 C 0.000000 17 C 1.346434 0.000000 18 C 2.416465 1.453961 0.000000 19 C 2.755320 2.366587 1.344980 0.000000 20 C 2.442959 2.734733 2.359848 1.331720 0.000000 21 C 2.636092 3.732629 4.058232 3.631791 2.650238 22 C 3.090792 4.137315 4.655360 4.585750 3.876528 23 C 4.717301 5.573243 6.314638 6.618032 6.136127 24 C 4.828335 5.572107 6.005360 6.185079 5.775181 25 C 6.087091 6.656997 6.902147 7.105821 6.843731 26 C 7.162871 7.720486 8.079660 8.393226 8.150241 27 C 8.370646 8.825260 9.051615 9.365662 9.214140 28 C 8.646567 9.002922 9.003481 9.226719 9.159895 29 C 7.790534 8.120948 7.973721 8.082240 8.028684 30 C 6.477306 6.906755 6.855261 6.938396 6.787301 31 C 10.013370 10.298280 10.215706 10.443215 10.444306 32 H 5.561155 6.184674 6.860800 6.453616 5.634438 33 H 5.549172 6.153428 6.028687 4.910543 3.897428 34 H 1.082964 2.109905 3.401139 3.837984 3.432856 35 H 3.303329 2.191873 1.088474 2.162041 3.331266 36 H 3.478289 4.388275 4.375734 3.700083 2.727556 37 H 5.537133 6.335495 7.166597 7.576994 7.139971 38 H 7.215553 7.847136 8.389591 8.767517 8.461549 39 H 9.234950 9.690636 9.989193 10.361347 10.210511 40 H 8.286127 8.528717 8.200378 8.226017 8.248182 41 H 5.925093 6.329618 6.127160 6.074017 5.923690 42 H 4.313668 5.252708 5.269976 4.253009 2.952578 43 H 4.671884 5.866790 6.283199 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475132 0.000000 26 C 6.098630 4.722051 3.021737 2.507080 1.401264 27 C 7.283859 5.974242 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489405 5.518434 4.953960 3.764837 2.422049 30 C 5.127728 4.132242 3.772892 2.485695 1.400650 31 C 8.831538 7.726902 6.621070 5.705510 4.230506 32 H 6.302914 7.329205 9.053112 9.467218 10.897082 33 H 5.004386 6.455934 8.790452 8.600217 9.774276 34 H 2.961720 3.061176 4.264143 4.677267 6.023742 35 H 4.871057 5.274412 6.687663 6.291442 7.003158 36 H 1.085495 2.131793 4.486836 3.912326 4.945772 37 H 4.931673 3.482992 1.080118 2.212502 2.944769 38 H 6.293836 4.840719 2.721579 2.734504 2.162378 39 H 8.228640 6.868901 5.067113 4.654258 3.406319 40 H 6.951832 6.156565 5.897184 4.634957 3.406515 41 H 4.471695 3.734289 4.039987 2.676528 2.147025 42 H 2.751398 4.143534 6.477892 6.199794 7.344975 43 H 3.084933 4.113285 6.090412 6.132875 7.408659 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721764 2.455600 1.438075 2.455692 3.722906 32 H 11.919748 13.240218 13.622327 12.748757 11.372887 33 H 11.053145 12.175988 12.160696 11.019294 9.770221 34 H 6.953210 8.232106 8.680459 7.967966 6.638290 35 H 8.128467 8.984309 8.856033 7.845269 6.853509 36 H 6.264978 7.329789 7.313128 6.227941 4.937250 37 H 2.911326 4.245371 5.282062 5.311278 4.313307 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150386 41 H 3.394210 3.874132 3.393863 2.147683 1.083428 42 H 8.604385 9.719737 9.744423 8.660283 7.392417 43 H 8.499656 9.715725 9.968821 9.065267 7.751037 31 32 33 34 35 31 C 0.000000 32 H 15.035596 0.000000 33 H 13.451341 4.168234 0.000000 34 H 10.077214 5.535104 6.123608 0.000000 35 H 9.982317 7.894405 7.019773 4.186018 0.000000 36 H 8.632469 6.869205 4.860578 3.972650 5.117559 37 H 6.624291 9.746870 9.768090 4.956041 7.481311 38 H 4.586826 11.772937 11.264001 6.845298 8.501799 39 H 2.673777 14.053720 13.154558 9.015630 9.904665 40 H 2.673984 13.224156 11.203556 8.584108 8.006818 41 H 4.600514 10.744640 8.888661 6.237807 6.164470 42 H 11.052909 5.194035 2.567929 4.798254 6.240317 43 H 11.330611 4.807534 3.518175 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614229 2.249155 0.000000 39 H 8.328838 4.697409 2.460373 0.000000 40 H 6.550608 6.333408 4.958905 4.301268 0.000000 41 H 4.134847 4.787080 4.295933 4.958191 2.483075 42 H 2.486741 7.484865 8.832324 10.686562 8.928440 43 H 3.237856 6.969149 8.527033 10.583008 9.506654 41 42 43 41 H 0.000000 42 H 6.577377 0.000000 43 H 7.127030 1.780559 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): 0.3272184 0.0637438 0.0618389 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 2865.8986929338 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000043 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3018. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2341 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3152 486. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 -0.000000187 -0.000000362 -0.000000931 2 9 0.000000023 0.000001595 0.000000357 3 9 0.000000094 0.000001554 0.000000779 4 8 -0.000000070 0.000001290 -0.000001256 5 1 -0.000000109 0.000001232 -0.000001051 6 7 -0.000000208 0.000002860 -0.000000126 7 7 -0.000000270 0.000002047 -0.000001168 8 7 -0.000000192 0.000002115 0.000000099 9 7 0.000000050 -0.000000927 -0.000000221 10 7 0.000000553 -0.000003937 0.000000880 11 6 -0.000000564 0.000002074 -0.000000510 12 6 -0.000000124 0.000001970 -0.000000224 13 6 -0.000000207 0.000001070 -0.000000407 14 6 -0.000000335 0.000000481 -0.000000393 15 6 0.000000432 0.000000829 0.000000084 16 6 -0.000000341 0.000001303 0.000000053 17 6 -0.000000360 0.000001034 0.000000466 18 6 0.000000227 0.000001104 0.000001249 19 6 -0.000000116 0.000001727 0.000001052 20 6 -0.000000647 0.000000869 0.000000955 21 6 -0.000000031 0.000000392 -0.000000169 22 6 0.000000077 0.000000076 -0.000000037 23 6 0.000000155 -0.000000736 -0.000001179 24 6 0.000000061 -0.000001106 -0.000000055 25 6 0.000000183 -0.000001752 -0.000000082 26 6 0.000000339 -0.000002032 -0.000000647 27 6 0.000000298 -0.000002622 -0.000000070 28 6 0.000000379 -0.000002955 0.000000366 29 6 0.000000335 -0.000002409 0.000000750 30 6 0.000000171 -0.000002060 0.000000509 31 6 0.000000249 -0.000003365 0.000001108 32 1 -0.000000347 0.000002992 -0.000001108 33 1 -0.000000253 0.000002080 0.000000439 34 1 -0.000000119 0.000001008 -0.000000468 35 1 -0.000000098 0.000001147 0.000001437 36 1 -0.000000014 0.000000094 0.000000419 37 1 0.000000057 -0.000001084 -0.000001141 38 1 0.000000175 -0.000002095 -0.000000857 39 1 0.000000303 -0.000003071 -0.000000373 40 1 0.000000357 -0.000002529 0.000001329 41 1 0.000000241 -0.000001523 0.000000772 42 1 -0.000000110 0.000000868 0.000000164 43 1 -0.000000054 0.000000752 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003937 RMS 0.000001159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000096 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 160 DE= 1.00D-11 DEPred=-2.16D-11 R=-4.62D-01 Trust test=-4.62D-01 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.25459504D-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: 0.33256 0.66744 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 -0.00000 0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 -0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 -0.00000 0.00000 2.80156 R24 2.78305 0.00000 -0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 0.00000 0.00000 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0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.916114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618142 5.312580 7.284437 2 9 0 -1.113995 7.942130 3.832637 3 9 0 3.890600 9.618380 3.870332 4 8 0 3.106225 5.627726 4.901541 5 1 0 3.255433 5.388008 3.965259 6 7 0 5.272896 7.439840 0.955616 7 7 0 4.363231 6.039340 2.465089 8 7 0 4.956398 7.080646 3.087583 9 7 0 2.048756 7.544103 8.478212 10 7 0 -0.372959 9.400909 15.457646 11 6 0 4.576183 6.301046 1.187991 12 6 0 5.490154 7.904708 2.173827 13 6 0 4.935432 7.172733 4.539292 14 6 0 3.532504 6.929896 5.061230 15 6 0 2.417090 8.010123 4.922029 16 6 0 1.059377 7.519467 4.584777 17 6 0 0.115837 8.375080 4.148266 18 6 0 0.349409 9.805988 4.257572 19 6 0 1.638414 10.186029 4.202727 20 6 0 2.662353 9.349263 4.360364 21 6 0 3.065478 7.581999 6.293762 22 6 0 2.282578 6.923114 7.359871 23 6 0 0.985127 5.532047 8.862346 24 6 0 1.313426 6.768394 9.347575 25 6 0 0.950697 7.317982 10.667572 26 6 0 0.329367 6.523593 11.640422 27 6 0 -0.014663 7.054611 12.873215 28 6 0 0.265954 8.398122 13.149930 29 6 0 0.891180 9.200915 12.189854 30 6 0 1.229500 8.659366 10.958743 31 6 0 -0.087958 8.953652 14.428286 32 1 0 4.216031 5.648235 0.406185 33 1 0 6.011144 8.812952 2.439976 34 1 0 0.827469 6.468511 4.705289 35 1 0 -0.477379 10.443503 4.565426 36 1 0 3.693280 8.374086 6.689695 37 1 0 0.411244 4.748231 9.334518 38 1 0 0.117377 5.478755 11.441330 39 1 0 -0.494732 6.436559 13.623386 40 1 0 1.106723 10.240153 12.411395 41 1 0 1.713410 9.271415 10.207050 42 1 0 5.320197 8.149254 4.822488 43 1 0 5.578068 6.392553 4.956260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127771 0.000000 3 F 5.946435 5.277993 0.000000 4 O 2.826995 4.930444 4.195706 0.000000 5 H 3.701803 5.062907 4.278843 0.977932 0.000000 6 N 7.611599 7.022957 3.892601 4.852684 4.163908 7 N 5.593729 5.957415 3.873966 2.772325 1.975338 8 N 5.646555 6.176320 2.861593 2.970615 2.555116 9 N 2.567143 5.634074 5.378436 4.193247 5.145052 10 N 9.353088 11.739591 12.348727 11.737674 12.702108 11 C 6.847898 6.485787 4.320842 4.050257 3.207995 12 C 6.915918 6.809393 2.893677 4.278806 3.812740 13 C 4.690458 6.138966 2.742329 2.421625 2.517371 14 C 3.350095 4.911620 2.962164 1.379442 1.911894 15 C 3.673694 3.695938 2.421526 2.480150 2.914398 16 C 3.531392 2.338355 3.596066 2.805104 3.122431 17 C 4.633723 1.341475 3.983953 4.130108 4.337413 18 C 5.564379 2.407507 3.567238 5.047039 5.296128 19 C 5.766095 3.570407 2.346286 4.839518 5.068742 20 C 5.092680 4.064397 1.349499 3.786783 4.024847 21 C 2.868184 4.863623 3.271190 2.399817 3.204935 22 C 1.743842 5.001649 4.693301 2.898243 3.850505 23 C 1.714255 5.959260 7.075315 4.494017 5.399675 24 C 2.543381 6.138776 6.690623 4.927725 5.886100 25 C 3.989076 7.167207 7.754827 6.383603 7.345585 26 C 4.701287 8.065795 9.090345 7.343435 8.292137 27 C 6.077431 9.150316 10.142776 8.678914 9.634458 28 C 6.764096 9.429960 10.036833 9.153041 10.117111 29 C 6.301646 8.686101 8.853544 8.413894 9.368667 30 C 4.985232 7.535767 7.631954 7.028700 7.982167 31 C 8.197729 10.693162 11.302264 10.584114 11.548464 32 H 7.360166 6.738821 5.279041 4.630369 3.695602 33 H 7.417538 7.312007 2.681667 4.964224 4.653029 34 H 2.934850 2.588891 4.472314 2.436835 2.758648 35 H 6.173378 2.683119 4.499247 6.012229 6.312853 36 H 3.746029 5.608855 3.088043 3.329357 4.065824 37 H 2.444980 6.542021 8.104418 5.261912 6.109637 38 H 4.422632 8.091768 9.417734 7.191958 8.108469 39 H 6.775681 9.925170 11.156934 9.470570 10.413579 40 H 7.129392 9.154649 9.004795 9.037168 9.974842 41 H 4.921699 7.098899 6.709287 6.585198 7.511234 42 H 5.273814 6.513181 2.260238 3.356489 3.552826 43 H 4.718873 6.960419 3.799045 2.588042 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185072 6.616552 6.142317 0.000000 10 N 15.685354 14.231591 13.667630 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815395 15.418372 12 C 1.321871 2.198724 1.341240 7.191559 14.597073 13 C 3.609427 2.431936 1.454778 4.897541 12.343185 14 C 4.488326 2.867603 2.438336 3.775517 11.377346 15 C 4.920700 3.702433 3.267599 3.605452 10.987168 16 C 5.561555 4.195152 4.197728 4.017253 11.127025 17 C 6.137014 5.131190 5.121683 4.814056 11.366324 18 C 6.382969 5.788903 5.479116 5.081114 11.230653 19 C 5.594171 5.257285 4.679313 5.042611 11.460158 20 C 4.696077 4.176199 3.468319 4.537817 11.505019 21 C 5.778296 4.326973 3.755864 2.409768 9.955302 22 C 7.086853 5.391573 5.042477 1.300380 8.874982 23 C 9.194619 7.252160 7.177537 2.308080 7.765981 24 C 9.303398 7.563163 7.249568 1.377761 6.863453 25 C 10.631009 8.975581 8.576608 2.459708 5.388455 26 C 11.808601 10.034605 9.740163 3.741298 4.831501 27 C 13.043614 11.336923 10.975916 4.879893 3.508956 28 C 13.216999 11.684064 11.179751 5.072738 2.596025 29 C 12.186424 10.799155 10.191804 4.226262 3.509488 30 C 10.858123 9.424805 8.850835 2.840426 4.833000 31 C 14.578862 13.092913 12.552498 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570241 16.176769 33 H 2.152619 3.226325 2.129031 7.332858 14.510762 34 H 5.896215 4.207647 4.476576 4.108940 11.209512 35 H 7.424175 6.873104 6.558868 5.486144 10.942503 36 H 6.020603 4.873106 4.030343 2.567513 9.719343 37 H 10.054174 8.029584 8.069868 3.351359 7.730141 38 H 11.848014 9.945574 9.786075 4.095846 5.635114 39 H 13.955089 12.176419 11.879933 5.845409 3.488080 40 H 12.507343 11.277441 10.570523 4.860663 3.489044 41 H 10.080359 8.798058 8.124238 2.466768 5.651412 42 H 3.931693 3.305276 2.069823 4.942960 12.127870 43 H 4.146696 2.794015 2.086121 5.117251 12.439616 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060381 3.622119 1.516442 0.000000 15 C 4.639576 4.124009 2.681372 1.558979 0.000000 16 C 5.038911 5.058940 3.891798 2.586688 1.482521 17 C 5.741039 5.744818 4.982673 3.820428 2.455131 18 C 6.290672 5.863797 5.295754 4.364615 2.818145 19 C 5.728194 4.914952 4.479236 3.863548 2.420392 20 C 4.797741 3.855403 3.152171 2.664903 1.472724 21 C 5.476492 4.791352 2.596611 1.470540 1.576499 22 C 6.613599 6.176335 3.880156 2.616507 2.672593 23 C 8.507806 8.406014 6.081575 4.784516 4.870059 24 C 8.800159 8.378479 6.033407 4.829404 4.727094 25 C 10.200037 9.648555 7.311295 6.184449 5.969978 26 C 11.284426 10.870033 8.489008 7.328774 7.190630 27 C 12.577289 12.062445 9.693899 8.580505 8.369456 28 C 12.886573 12.165958 9.871610 8.846078 8.513300 29 C 11.959493 11.097364 8.888228 7.934192 7.521147 30 C 10.593844 9.792722 7.559983 6.563196 6.186582 31 C 14.286215 13.505087 11.233802 10.244270 9.875952 32 H 1.080321 3.136817 4.463654 4.876403 5.404402 33 H 3.152182 1.080358 2.873083 4.069464 4.440986 34 H 5.143178 5.496507 4.171192 2.767089 2.224958 35 H 7.355644 6.912066 6.324329 5.354476 3.798217 36 H 5.945229 4.882840 2.758699 2.182528 2.210378 37 H 9.280293 9.329210 7.024292 5.723890 5.842381 38 H 11.211069 10.983560 8.586113 7.380690 7.361915 39 H 13.430249 13.002566 10.608930 9.474837 9.309588 40 H 12.390259 11.378777 9.275671 8.418263 7.923427 41 H 9.917761 8.981333 6.849041 5.938963 5.478820 42 H 4.144755 2.665350 1.087123 2.177080 2.908143 43 H 3.900256 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631792 2.650238 22 C 3.090794 4.137316 4.655360 4.585752 3.876529 23 C 4.717303 5.573244 6.314638 6.618034 6.136128 24 C 4.828343 5.572115 6.005367 6.185087 5.775185 25 C 6.087102 6.657012 6.902161 7.105834 6.843738 26 C 7.162877 7.720492 8.079666 8.393232 8.150244 27 C 8.370655 8.825271 9.051627 9.365672 9.214146 28 C 8.646583 9.002945 9.003504 9.226738 9.159905 29 C 7.790556 8.120979 7.973753 8.082265 8.028697 30 C 6.477326 6.906784 6.855290 6.938419 6.787314 31 C 10.013388 10.298305 10.215733 10.443235 10.444318 32 H 5.561169 6.184694 6.860821 6.453636 5.634452 33 H 5.549169 6.153425 6.028683 4.910540 3.897425 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375733 3.700084 2.727556 37 H 5.537135 6.335496 7.166597 7.576996 7.139972 38 H 7.215552 7.847132 8.389587 8.767517 8.461550 39 H 9.234956 9.690643 9.989200 10.361354 10.210515 40 H 8.286153 8.528755 8.200419 8.226048 8.248199 41 H 5.925119 6.329654 6.127199 6.074046 5.923706 42 H 4.313667 5.252707 5.269975 4.253009 2.952578 43 H 4.671884 5.866791 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098631 4.722051 3.021736 2.507080 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127726 4.132242 3.772892 2.485695 1.400650 31 C 8.831538 7.726902 6.621071 5.705511 4.230507 32 H 6.302918 7.329209 9.053115 9.467224 10.897088 33 H 5.004385 6.455933 8.790451 8.600215 9.774273 34 H 2.961720 3.061178 4.264146 4.677275 6.023754 35 H 4.871056 5.274413 6.687663 6.291451 7.003176 36 H 1.085495 2.131792 4.486835 3.912324 4.945769 37 H 4.931673 3.482992 1.080118 2.212502 2.944769 38 H 6.293838 4.840721 2.721579 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951830 6.156564 5.897185 4.634957 3.406515 41 H 4.471693 3.734287 4.039987 2.676527 2.147024 42 H 2.751396 4.143532 6.477889 6.199790 7.344968 43 H 3.084932 4.113283 6.090410 6.132869 7.408649 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919752 13.240223 13.622335 12.748766 11.372895 33 H 11.053143 12.175985 12.160691 11.019287 9.770215 34 H 6.953216 8.232116 8.680476 7.967986 6.638310 35 H 8.128475 8.984323 8.856062 7.845310 6.853546 36 H 6.264977 7.329787 7.313123 6.227934 4.937243 37 H 2.911324 4.245370 5.282063 5.311279 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604381 9.719732 9.744413 8.660269 7.392404 43 H 8.499651 9.715717 9.968806 9.065247 7.751018 31 32 33 34 35 31 C 0.000000 32 H 15.035605 0.000000 33 H 13.451336 4.168234 0.000000 34 H 10.077232 5.535115 6.123605 0.000000 35 H 9.982350 7.894427 7.019770 4.186018 0.000000 36 H 8.632465 6.869209 4.860577 3.972650 5.117558 37 H 6.624292 9.746873 9.768089 4.956044 7.481311 38 H 4.586826 11.772940 11.264002 6.845298 8.501795 39 H 2.673777 14.053724 13.154556 9.015637 9.904673 40 H 2.673985 13.224167 11.203547 8.584133 8.006870 41 H 4.600514 10.744650 8.888653 6.237831 6.164517 42 H 11.052898 5.194036 2.567931 4.798253 6.240316 43 H 11.330594 4.807529 3.518178 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614232 2.249152 0.000000 39 H 8.328837 4.697408 2.460373 0.000000 40 H 6.550598 6.333409 4.958905 4.301268 0.000000 41 H 4.134836 4.787081 4.295933 4.958191 2.483075 42 H 2.486739 7.484864 8.832325 10.686558 8.928423 43 H 3.237854 6.969147 8.527034 10.583002 9.506629 41 42 43 41 H 0.000000 42 H 6.577360 0.000000 43 H 7.127007 1.780559 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): 0.3272174 0.0637437 0.0618389 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 2865.8979639636 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000007 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2854 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2488 1745. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000042 -0.000000196 -0.000000998 2 9 -0.000000081 0.000001534 0.000000352 3 9 -0.000000174 0.000001362 0.000000873 4 8 -0.000000163 0.000000964 -0.000000988 5 1 -0.000000177 0.000001336 -0.000001081 6 7 -0.000000319 0.000002723 -0.000000143 7 7 -0.000000283 0.000002025 -0.000000842 8 7 -0.000000129 0.000001821 -0.000000328 9 7 0.000000066 -0.000000762 -0.000000106 10 7 0.000000472 -0.000003930 0.000000906 11 6 -0.000000361 0.000002563 -0.000000738 12 6 -0.000000237 0.000002055 -0.000000076 13 6 -0.000000104 0.000001046 -0.000000415 14 6 -0.000000162 0.000000661 -0.000000380 15 6 0.000000097 0.000001031 0.000000213 16 6 -0.000000204 0.000001107 0.000000005 17 6 -0.000000260 0.000001291 0.000000444 18 6 -0.000000037 0.000001248 0.000001130 19 6 -0.000000030 0.000001278 0.000001256 20 6 -0.000000132 0.000001213 0.000000730 21 6 -0.000000048 0.000000301 -0.000000036 22 6 0.000000030 -0.000000130 -0.000000254 23 6 0.000000066 -0.000000858 -0.000000935 24 6 0.000000095 -0.000001150 -0.000000303 25 6 0.000000197 -0.000001718 -0.000000071 26 6 0.000000248 -0.000002153 -0.000000425 27 6 0.000000294 -0.000002823 -0.000000150 28 6 0.000000359 -0.000002923 0.000000368 29 6 0.000000338 -0.000002360 0.000000686 30 6 0.000000217 -0.000001876 0.000000531 31 6 0.000000351 -0.000003340 0.000001039 32 1 -0.000000394 0.000002988 -0.000001020 33 1 -0.000000197 0.000001992 0.000000380 34 1 -0.000000132 0.000001003 -0.000000452 35 1 -0.000000072 0.000001144 0.000001465 36 1 0.000000005 0.000000060 0.000000305 37 1 0.000000072 -0.000001083 -0.000001215 38 1 0.000000216 -0.000002069 -0.000000855 39 1 0.000000336 -0.000003068 -0.000000370 40 1 0.000000314 -0.000002506 0.000001299 41 1 0.000000185 -0.000001523 0.000000804 42 1 -0.000000095 0.000000904 0.000000117 43 1 -0.000000123 0.000000819 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003930 RMS 0.000001147 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 0.000000047 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 161 DE= 1.36D-12 DEPred=-1.92D-11 R=-7.12D-02 Trust test=-7.12D-02 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.28138165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.29538 0.70462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 -0.00000 0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 -0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 -0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 -0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 -0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 -0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 0.00000 0.00000 2.51659 R32 2.79248 0.00000 -0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58539 -0.00000 0.00000 -0.00000 -0.00000 2.58539 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78759 -0.00000 0.00000 -0.00000 -0.00000 2.78759 R37 2.64801 0.00000 0.00000 -0.00000 -0.00000 2.64800 R38 2.64685 -0.00000 0.00000 -0.00000 -0.00000 2.64685 R39 2.61856 0.00000 -0.00000 0.00000 0.00000 2.61856 R40 2.04951 -0.00000 -0.00000 0.00000 0.00000 2.04951 R41 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R43 2.64368 0.00000 -0.00000 0.00000 0.00000 2.64368 R44 2.71757 0.00000 -0.00000 0.00000 0.00000 2.71757 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 -0.00000 0.00000 0.00000 2.04890 R47 2.04738 -0.00000 -0.00000 0.00000 0.00000 2.04738 A1 1.55344 0.00000 0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 -0.00000 -0.00000 0.00000 0.00000 1.87034 A3 1.79467 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0.00000 0.00000 -0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.663980D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618123 5.312588 7.284430 2 9 0 -1.113997 7.942133 3.832621 3 9 0 3.890599 9.618382 3.870333 4 8 0 3.106219 5.627729 4.901538 5 1 0 3.255436 5.388008 3.965259 6 7 0 5.272911 7.439832 0.955622 7 7 0 4.363239 6.039336 2.465095 8 7 0 4.956400 7.080645 3.087589 9 7 0 2.048749 7.544105 8.478211 10 7 0 -0.372938 9.400901 15.457657 11 6 0 4.576198 6.301037 1.187998 12 6 0 5.490160 7.904705 2.173833 13 6 0 4.935428 7.172735 4.539298 14 6 0 3.532498 6.929898 5.061229 15 6 0 2.417085 8.010126 4.922024 16 6 0 1.059373 7.519469 4.584767 17 6 0 0.115834 8.375082 4.148254 18 6 0 0.349407 9.805990 4.257560 19 6 0 1.638411 10.186033 4.202718 20 6 0 2.662349 9.349265 4.360358 21 6 0 3.065468 7.582003 6.293759 22 6 0 2.282567 6.923118 7.359868 23 6 0 0.985111 5.532054 8.862341 24 6 0 1.313418 6.768397 9.347573 25 6 0 0.950695 7.317982 10.667573 26 6 0 0.329378 6.523589 11.640427 27 6 0 -0.014647 7.054605 12.873223 28 6 0 0.265964 8.398118 13.149936 29 6 0 0.891179 9.200914 12.189856 30 6 0 1.229493 8.659367 10.958742 31 6 0 -0.087943 8.953645 14.428295 32 1 0 4.216053 5.648222 0.406191 33 1 0 6.011146 8.812952 2.439981 34 1 0 0.827465 6.468514 4.705279 35 1 0 -0.477382 10.443505 4.565410 36 1 0 3.693268 8.374090 6.689694 37 1 0 0.411226 4.748239 9.334512 38 1 0 0.117394 5.478750 11.441338 39 1 0 -0.494707 6.436550 13.623398 40 1 0 1.106718 10.240153 12.411397 41 1 0 1.713395 9.271420 10.207047 42 1 0 5.320192 8.149256 4.822495 43 1 0 5.578063 6.392555 4.956268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127765 0.000000 3 F 5.946434 5.277994 0.000000 4 O 2.826998 4.930444 4.195706 0.000000 5 H 3.701807 5.062913 4.278845 0.977932 0.000000 6 N 7.611600 7.022963 3.892609 4.852682 4.163904 7 N 5.593730 5.957423 3.873972 2.772323 1.975335 8 N 5.646556 6.176322 2.861595 2.970614 2.555114 9 N 2.567143 5.634083 5.378436 4.193248 5.145054 10 N 9.353089 11.739618 12.348730 11.737674 12.702111 11 C 6.847899 6.485796 4.320851 4.050255 3.207992 12 C 6.915920 6.809396 2.893682 4.278805 3.812737 13 C 4.690460 6.138967 2.742330 2.421625 2.517369 14 C 3.350097 4.911620 2.962164 1.379442 1.911895 15 C 3.673692 3.695938 2.421526 2.480149 2.914401 16 C 3.531389 2.338355 3.596067 2.805103 3.122436 17 C 4.633718 1.341475 3.983953 4.130107 4.337418 18 C 5.564373 2.407507 3.567238 5.047038 5.296132 19 C 5.766093 3.570407 2.346286 4.839519 5.068747 20 C 5.092678 4.064396 1.349499 3.786783 4.024849 21 C 2.868184 4.863622 3.271189 2.399818 3.204936 22 C 1.743842 5.001650 4.693301 2.898244 3.850507 23 C 1.714255 5.959263 7.075315 4.494019 5.399679 24 C 2.543381 6.138786 6.690623 4.927726 5.886103 25 C 3.989076 7.167223 7.754828 6.383604 7.345587 26 C 4.701287 8.065819 9.090347 7.343435 8.292139 27 C 6.077432 9.150342 10.142778 8.678914 9.634460 28 C 6.764096 9.429983 10.036835 9.153041 10.117114 29 C 6.301646 8.686117 8.853546 8.413895 9.368669 30 C 4.985232 7.535780 7.631955 7.028702 7.982170 31 C 8.197730 10.693187 11.302267 10.584115 11.548466 32 H 7.360167 6.738834 5.279050 4.630367 3.695600 33 H 7.417539 7.312006 2.681668 4.964223 4.653026 34 H 2.934847 2.588892 4.472315 2.436834 2.758652 35 H 6.173372 2.683118 4.499247 6.012228 6.312857 36 H 3.746029 5.608855 3.088041 3.329358 4.065824 37 H 2.444980 6.542023 8.104418 5.261915 6.109641 38 H 4.422632 8.091795 9.417736 7.191957 8.108470 39 H 6.775681 9.925200 11.156937 9.470570 10.413580 40 H 7.129392 9.154663 9.004797 9.037170 9.974846 41 H 4.921698 7.098905 6.709288 6.585200 7.511238 42 H 5.273815 6.513182 2.260239 3.356489 3.552824 43 H 4.718876 6.960420 3.799046 2.588043 2.717685 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616552 6.142315 0.000000 10 N 15.685356 14.231591 13.667627 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191559 14.597072 13 C 3.609427 2.431936 1.454778 4.897537 12.343178 14 C 4.488327 2.867603 2.438335 3.775516 11.377346 15 C 4.920702 3.702435 3.267599 3.605456 10.987177 16 C 5.561559 4.195157 4.197729 4.017260 11.127041 17 C 6.137020 5.131197 5.121684 4.814064 11.366345 18 C 6.382976 5.788909 5.479117 5.081121 11.230675 19 C 5.594178 5.257292 4.679315 5.042618 11.460175 20 C 4.696083 4.176204 3.468320 4.537821 11.505028 21 C 5.778297 4.326974 3.755864 2.409768 9.955303 22 C 7.086855 5.391574 5.042476 1.300380 8.874982 23 C 9.194620 7.252161 7.177536 2.308080 7.765982 24 C 9.303400 7.563164 7.249567 1.377761 6.863454 25 C 10.631011 8.975581 8.576606 2.459708 5.388456 26 C 11.808602 10.034603 9.740159 3.741297 4.831502 27 C 13.043615 11.336922 10.975911 4.879892 3.508956 28 C 13.217001 11.684064 11.179747 5.072739 2.596025 29 C 12.186427 10.799156 10.191802 4.226263 3.509488 30 C 10.858126 9.424806 8.850833 2.840427 4.833000 31 C 14.578865 13.092913 12.552495 6.477327 1.157949 32 H 2.151439 2.100885 3.128873 8.570244 16.176775 33 H 2.152620 3.226325 2.129031 7.332856 14.510758 34 H 5.896216 4.207650 4.476576 4.108948 11.209527 35 H 7.424182 6.873111 6.558870 5.486153 10.942531 36 H 6.020605 4.873107 4.030342 2.567511 9.719340 37 H 10.054176 8.029585 8.069869 3.351358 7.730141 38 H 11.848013 9.945572 9.786070 4.095845 5.635114 39 H 13.955089 12.176418 11.879928 5.845408 3.488081 40 H 12.507347 11.277443 10.570522 4.860663 3.489044 41 H 10.080363 8.798060 8.124238 2.466769 5.651412 42 H 3.931694 3.305277 2.069824 4.942955 12.127861 43 H 4.146695 2.794012 2.086120 5.117246 12.439603 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622119 1.516442 0.000000 15 C 4.639580 4.124009 2.681372 1.558979 0.000000 16 C 5.038917 5.058941 3.891799 2.586688 1.482521 17 C 5.741047 5.744821 4.982674 3.820428 2.455131 18 C 6.290682 5.863799 5.295753 4.364614 2.818144 19 C 5.728204 4.914956 4.479238 3.863549 2.420393 20 C 4.797748 3.855406 3.152172 2.664904 1.472724 21 C 5.476493 4.791353 2.596611 1.470540 1.576499 22 C 6.613600 6.176336 3.880154 2.616508 2.672595 23 C 8.507807 8.406014 6.081574 4.784516 4.870060 24 C 8.800161 8.378479 6.033404 4.829404 4.727098 25 C 10.200039 9.648555 7.311290 6.184449 5.969984 26 C 11.284427 10.870030 8.489001 7.328773 7.190637 27 C 12.577290 12.062443 9.693891 8.580504 8.369464 28 C 12.886576 12.165957 9.871603 8.846078 8.513307 29 C 11.959496 11.097365 8.888223 7.934192 7.521154 30 C 10.593848 9.792723 7.559980 6.563197 6.186587 31 C 14.286218 13.505086 11.233796 10.244270 9.875960 32 H 1.080321 3.136817 4.463654 4.876405 5.404407 33 H 3.152183 1.080358 2.873084 4.069463 4.440984 34 H 5.143181 5.496507 4.171192 2.767088 2.224958 35 H 7.355653 6.912069 6.324329 5.354475 3.798217 36 H 5.945231 4.882841 2.758698 2.182529 2.210378 37 H 9.280295 9.329211 7.024291 5.723891 5.842382 38 H 11.211069 10.983556 8.586105 7.380687 7.361922 39 H 13.430250 13.002563 10.608921 9.474835 9.309596 40 H 12.390263 11.378778 9.275668 8.418263 7.923433 41 H 9.917765 8.981335 6.849040 5.938964 5.478824 42 H 4.144757 2.665352 1.087123 2.177080 2.908142 43 H 3.900253 3.168007 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755324 2.366590 1.344980 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636092 3.732627 4.058228 3.631792 2.650238 22 C 3.090796 4.137317 4.655360 4.585754 3.876529 23 C 4.717305 5.573246 6.314639 6.618036 6.136129 24 C 4.828350 5.572124 6.005375 6.185094 5.775189 25 C 6.087112 6.657025 6.902174 7.105844 6.843744 26 C 7.162891 7.720511 8.079684 8.393246 8.150252 27 C 8.370670 8.825292 9.051647 9.365688 9.214155 28 C 8.646597 9.002964 9.003523 9.226753 9.159914 29 C 7.790566 8.120993 7.973767 8.082276 8.028704 30 C 6.477335 6.906795 6.855301 6.938428 6.787320 31 C 10.013403 10.298326 10.215754 10.443252 10.444327 32 H 5.561177 6.184706 6.860833 6.453648 5.634461 33 H 5.549168 6.153424 6.028682 4.910540 3.897425 34 H 1.082964 2.109905 3.401138 3.837987 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331264 36 H 3.478289 4.388274 4.375731 3.700084 2.727556 37 H 5.537137 6.335497 7.166597 7.576998 7.139972 38 H 7.215567 7.847153 8.389607 8.767532 8.461557 39 H 9.234972 9.690666 9.989223 10.361371 10.210524 40 H 8.286163 8.528767 8.200431 8.226058 8.248205 41 H 5.925124 6.329660 6.127204 6.074052 5.923710 42 H 4.313667 5.252707 5.269974 4.253010 2.952579 43 H 4.671885 5.866791 6.283198 5.520794 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098630 4.722051 3.021737 2.507079 1.401264 27 C 7.283859 5.974242 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792432 29 C 6.489404 5.518433 4.953960 3.764837 2.422049 30 C 5.127727 4.132242 3.772892 2.485694 1.400650 31 C 8.831539 7.726903 6.621071 5.705511 4.230507 32 H 6.302921 7.329212 9.053118 9.467227 10.897093 33 H 5.004384 6.455932 8.790451 8.600214 9.774271 34 H 2.961720 3.061181 4.264150 4.677283 6.023765 35 H 4.871055 5.274413 6.687664 6.291460 7.003192 36 H 1.085495 2.131791 4.486834 3.912322 4.945766 37 H 4.931673 3.482993 1.080119 2.212501 2.944768 38 H 6.293836 4.840720 2.721580 2.734504 2.162378 39 H 8.228639 6.868901 5.067113 4.654258 3.406319 40 H 6.951831 6.156565 5.897185 4.634957 3.406515 41 H 4.471694 3.734288 4.039986 2.676527 2.147024 42 H 2.751395 4.143530 6.477887 6.199785 7.344962 43 H 3.084931 4.113281 6.090408 6.132863 7.408640 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919756 13.240228 13.622341 12.748771 11.372901 33 H 11.053139 12.175981 12.160688 11.019285 9.770214 34 H 6.953230 8.232131 8.680489 7.967997 6.638319 35 H 8.128497 8.984349 8.856086 7.845328 6.853559 36 H 6.264972 7.329783 7.313120 6.227932 4.937241 37 H 2.911325 4.245370 5.282062 5.311277 4.313306 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604372 9.719722 9.744405 8.660263 7.392399 43 H 8.499638 9.715703 9.968795 9.065239 7.751012 31 32 33 34 35 31 C 0.000000 32 H 15.035611 0.000000 33 H 13.451333 4.168234 0.000000 34 H 10.077247 5.535121 6.123603 0.000000 35 H 9.982377 7.894440 7.019768 4.186018 0.000000 36 H 8.632462 6.869211 4.860577 3.972650 5.117557 37 H 6.624291 9.746876 9.768089 4.956047 7.481311 38 H 4.586826 11.772943 11.263997 6.845314 8.501819 39 H 2.673777 14.053728 13.154551 9.015653 9.904702 40 H 2.673985 13.224173 11.203546 8.584143 8.006887 41 H 4.600515 10.744656 8.888653 6.237837 6.164524 42 H 11.052889 5.194038 2.567933 4.798252 6.240316 43 H 11.330582 4.807526 3.518179 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614226 2.249155 0.000000 39 H 8.328833 4.697408 2.460373 0.000000 40 H 6.550597 6.333407 4.958905 4.301268 0.000000 41 H 4.134836 4.787079 4.295933 4.958191 2.483075 42 H 2.486737 7.484862 8.832315 10.686548 8.928418 43 H 3.237853 6.969146 8.527020 10.582987 9.506623 41 42 43 41 H 0.000000 42 H 6.577358 0.000000 43 H 7.127004 1.780559 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): 0.3272167 0.0637437 0.0618389 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 2865.8974275280 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000021 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2842 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2488 1745. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000077 -0.000000059 -0.000001075 2 9 -0.000000243 0.000001465 0.000000323 3 9 -0.000000212 0.000001271 0.000000866 4 8 -0.000000215 0.000000762 -0.000000739 5 1 -0.000000220 0.000001399 -0.000001115 6 7 -0.000000358 0.000002632 -0.000000248 7 7 -0.000000285 0.000001940 -0.000000647 8 7 -0.000000149 0.000001493 -0.000000670 9 7 0.000000096 -0.000000603 0.000000036 10 7 0.000000429 -0.000003902 0.000001020 11 6 -0.000000181 0.000002940 -0.000000790 12 6 -0.000000328 0.000002244 -0.000000001 13 6 -0.000000105 0.000001033 -0.000000300 14 6 -0.000000043 0.000000861 -0.000000378 15 6 -0.000000290 0.000001075 0.000000301 16 6 -0.000000019 0.000000972 -0.000000003 17 6 -0.000000010 0.000001476 0.000000486 18 6 -0.000000294 0.000001388 0.000001032 19 6 -0.000000065 0.000001024 0.000001364 20 6 0.000000181 0.000001310 0.000000713 21 6 -0.000000026 0.000000205 -0.000000065 22 6 -0.000000041 -0.000000326 -0.000000427 23 6 -0.000000007 -0.000001017 -0.000000741 24 6 0.000000127 -0.000001116 -0.000000517 25 6 0.000000189 -0.000001716 -0.000000055 26 6 0.000000095 -0.000002241 -0.000000236 27 6 0.000000267 -0.000002791 -0.000000191 28 6 0.000000313 -0.000002784 0.000000551 29 6 0.000000313 -0.000002447 0.000000843 30 6 0.000000310 -0.000001696 0.000000604 31 6 0.000000525 -0.000003509 0.000000524 32 1 -0.000000399 0.000002977 -0.000000939 33 1 -0.000000161 0.000001934 0.000000330 34 1 -0.000000137 0.000001077 -0.000000438 35 1 -0.000000034 0.000001131 0.000001474 36 1 0.000000026 0.000000029 0.000000223 37 1 0.000000082 -0.000001090 -0.000001272 38 1 0.000000177 -0.000002033 -0.000000890 39 1 0.000000312 -0.000003052 -0.000000424 40 1 0.000000351 -0.000002543 0.000001268 41 1 0.000000203 -0.000001533 0.000000837 42 1 -0.000000080 0.000000927 0.000000059 43 1 -0.000000174 0.000000891 -0.000000693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003902 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000065 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 162 Trust test= 0.00D+00 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-7.04531663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.51199 0.48801 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 -0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.118588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618161 5.312571 7.284443 2 9 0 -1.113992 7.942141 3.832659 3 9 0 3.890608 9.618375 3.870333 4 8 0 3.106227 5.627722 4.901540 5 1 0 3.255425 5.388008 3.965256 6 7 0 5.272883 7.439846 0.955609 7 7 0 4.363213 6.039346 2.465080 8 7 0 4.956394 7.080643 3.087576 9 7 0 2.048764 7.544099 8.478213 10 7 0 -0.372990 9.400920 15.457630 11 6 0 4.576160 6.301057 1.187983 12 6 0 5.490152 7.904705 2.173821 13 6 0 4.935436 7.172725 4.539286 14 6 0 3.532509 6.929891 5.061229 15 6 0 2.417098 8.010122 4.922036 16 6 0 1.059382 7.519469 4.584788 17 6 0 0.115843 8.375086 4.148283 18 6 0 0.349419 9.805994 4.257592 19 6 0 1.638425 10.186030 4.202742 20 6 0 2.662363 9.349261 4.360371 21 6 0 3.065490 7.581992 6.293765 22 6 0 2.282591 6.923107 7.359874 23 6 0 0.985142 5.532040 8.862350 24 6 0 1.313435 6.768390 9.347576 25 6 0 0.950698 7.317981 10.667571 26 6 0 0.329378 6.523590 11.640424 27 6 0 -0.014660 7.054611 12.873214 28 6 0 0.265940 8.398127 13.149921 29 6 0 0.891157 9.200922 12.189841 30 6 0 1.229486 8.659370 10.958733 31 6 0 -0.087981 8.953661 14.428273 32 1 0 4.215997 5.648253 0.406175 33 1 0 6.011154 8.812943 2.439971 34 1 0 0.827472 6.468515 4.705298 35 1 0 -0.477365 10.443511 4.565452 36 1 0 3.693296 8.374077 6.689697 37 1 0 0.411261 4.748223 9.334523 38 1 0 0.117402 5.478748 11.441339 39 1 0 -0.494723 6.436558 13.623388 40 1 0 1.106687 10.240164 12.411377 41 1 0 1.713389 9.271421 10.207038 42 1 0 5.320205 8.149244 4.822483 43 1 0 5.578072 6.392542 4.956248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127779 0.000000 3 F 5.946437 5.277992 0.000000 4 O 2.826993 4.930445 4.195706 0.000000 5 H 3.701800 5.062902 4.278840 0.977932 0.000000 6 N 7.611598 7.022954 3.892595 4.852686 4.163910 7 N 5.593726 5.957405 3.873957 2.772325 1.975339 8 N 5.646554 6.176319 2.861590 2.970616 2.555119 9 N 2.567143 5.634060 5.378435 4.193247 5.145050 10 N 9.353088 11.739552 12.348724 11.737674 12.702107 11 C 6.847897 6.485776 4.320832 4.050258 3.207997 12 C 6.915918 6.809395 2.893676 4.278808 3.812743 13 C 4.690456 6.138966 2.742329 2.421625 2.517373 14 C 3.350094 4.911620 2.962164 1.379442 1.911894 15 C 3.673696 3.695939 2.421526 2.480150 2.914395 16 C 3.531398 2.338355 3.596066 2.805104 3.122427 17 C 4.633731 1.341475 3.983952 4.130109 4.337408 18 C 5.564386 2.407507 3.567238 5.047040 5.296124 19 C 5.766098 3.570406 2.346286 4.839517 5.068738 20 C 5.092683 4.064397 1.349498 3.786784 4.024844 21 C 2.868184 4.863622 3.271192 2.399817 3.204933 22 C 1.743841 5.001645 4.693302 2.898242 3.850503 23 C 1.714256 5.959257 7.075316 4.494016 5.399673 24 C 2.543381 6.138763 6.690622 4.927724 5.886098 25 C 3.989076 7.167185 7.754825 6.383603 7.345583 26 C 4.701287 8.065780 9.090345 7.343435 8.292135 27 C 6.077431 9.150294 10.142774 8.678914 9.634456 28 C 6.764095 9.429926 10.036830 9.153041 10.117110 29 C 6.301646 8.686061 8.853541 8.413895 9.368665 30 C 4.985232 7.535731 7.631951 7.028701 7.982166 31 C 8.197729 10.693125 11.302261 10.584114 11.548462 32 H 7.360163 6.738805 5.279028 4.630369 3.695603 33 H 7.417540 7.312016 2.681674 4.964227 4.653033 34 H 2.934857 2.588891 4.472314 2.436835 2.758643 35 H 6.173385 2.683120 4.499247 6.012229 6.312849 36 H 3.746027 5.608855 3.088045 3.329357 4.065823 37 H 2.444980 6.542020 8.104419 5.261911 6.109634 38 H 4.422632 8.091764 9.417734 7.191956 8.108467 39 H 6.775681 9.925153 11.156934 9.470570 10.413577 40 H 7.129392 9.154602 9.004791 9.037169 9.974841 41 H 4.921699 7.098858 6.709283 6.585199 7.511232 42 H 5.273812 6.513182 2.260240 3.356490 3.552827 43 H 4.718868 6.960419 3.799045 2.588042 2.717691 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185071 6.616549 6.142318 0.000000 10 N 15.685353 14.231589 13.667635 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815392 15.418367 12 C 1.321871 2.198724 1.341240 7.191561 14.597077 13 C 3.609427 2.431937 1.454778 4.897545 12.343195 14 C 4.488326 2.867600 2.438336 3.775517 11.377348 15 C 4.920698 3.702425 3.267598 3.605446 10.987158 16 C 5.561552 4.195143 4.197727 4.017243 11.127005 17 C 6.137011 5.131180 5.121681 4.814043 11.366292 18 C 6.382965 5.788893 5.479115 5.081101 11.230619 19 C 5.594166 5.257274 4.679310 5.042601 11.460134 20 C 4.696072 4.176190 3.468316 4.537812 11.505006 21 C 5.778295 4.326970 3.755864 2.409768 9.955303 22 C 7.086853 5.391570 5.042477 1.300380 8.874982 23 C 9.194618 7.252158 7.177537 2.308080 7.765981 24 C 9.303397 7.563161 7.249569 1.377761 6.863453 25 C 10.631008 8.975579 8.576610 2.459708 5.388455 26 C 11.808601 10.034603 9.740164 3.741297 4.831501 27 C 13.043613 11.336922 10.975918 4.879893 3.508955 28 C 13.216997 11.684062 11.179754 5.072739 2.596025 29 C 12.186422 10.799153 10.191809 4.226263 3.509488 30 C 10.858121 9.424803 8.850839 2.840427 4.833000 31 C 14.578861 13.092912 12.552503 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570235 16.176761 33 H 2.152619 3.226325 2.129031 7.332862 14.510770 34 H 5.896213 4.207639 4.476575 4.108932 11.209493 35 H 7.424171 6.873094 6.558867 5.486129 10.942460 36 H 6.020602 4.873104 4.030343 2.567516 9.719348 37 H 10.054174 8.029581 8.069868 3.351359 7.730140 38 H 11.848013 9.945572 9.786075 4.095845 5.635114 39 H 13.955089 12.176418 11.879935 5.845408 3.488080 40 H 12.507341 11.277440 10.570529 4.860663 3.489045 41 H 10.080357 8.798056 8.124243 2.466769 5.651412 42 H 3.931692 3.305276 2.069823 4.942964 12.127882 43 H 4.146697 2.794020 2.086121 5.117259 12.439634 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060379 3.622120 1.516442 0.000000 15 C 4.639570 4.124010 2.681372 1.558979 0.000000 16 C 5.038902 5.058941 3.891798 2.586688 1.482521 17 C 5.741028 5.744820 4.982673 3.820428 2.455131 18 C 6.290662 5.863799 5.295754 4.364615 2.818145 19 C 5.728183 4.914953 4.479235 3.863547 2.420391 20 C 4.797731 3.855403 3.152171 2.664903 1.472724 21 C 5.476489 4.791353 2.596612 1.470540 1.576498 22 C 6.613596 6.176336 3.880157 2.616507 2.672592 23 C 8.507803 8.406014 6.081576 4.784516 4.870058 24 C 8.800156 8.378481 6.033410 4.829404 4.727089 25 C 10.200034 9.648557 7.311300 6.184450 5.969971 26 C 11.284424 10.870034 8.489012 7.328775 7.190625 27 C 12.577286 12.062447 9.693904 8.580505 8.369449 28 C 12.886569 12.165961 9.871618 8.846079 8.513290 29 C 11.959488 11.097368 8.888238 7.934194 7.521136 30 C 10.593840 9.792726 7.559993 6.563198 6.186571 31 C 14.286210 13.505090 11.233811 10.244272 9.875942 32 H 1.080321 3.136817 4.463654 4.876400 5.404393 33 H 3.152182 1.080358 2.873083 4.069466 4.440992 34 H 5.143172 5.496508 4.171192 2.767089 2.224958 35 H 7.355633 6.912068 6.324329 5.354476 3.798217 36 H 5.945227 4.882841 2.758700 2.182529 2.210377 37 H 9.280291 9.329210 7.024292 5.723889 5.842380 38 H 11.211067 10.983560 8.586114 7.380689 7.361913 39 H 13.430247 13.002568 10.608934 9.474837 9.309583 40 H 12.390253 11.378781 9.275684 8.418265 7.923414 41 H 9.917755 8.981337 6.849053 5.938965 5.478807 42 H 4.144754 2.665349 1.087123 2.177080 2.908144 43 H 3.900259 3.168007 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442959 2.734733 2.359847 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631790 2.650238 22 C 3.090792 4.137313 4.655357 4.585749 3.876528 23 C 4.717301 5.573241 6.314636 6.618032 6.136128 24 C 4.828335 5.572104 6.005356 6.185078 5.775181 25 C 6.087089 6.656993 6.902143 7.105820 6.843731 26 C 7.162869 7.720480 8.079653 8.393222 8.150240 27 C 8.370644 8.825254 9.051608 9.365658 9.214139 28 C 8.646565 9.002918 9.003476 9.226717 9.159895 29 C 7.790534 8.120946 7.973718 8.082239 8.028684 30 C 6.477306 6.906754 6.855258 6.938396 6.787302 31 C 10.013368 10.298275 10.215701 10.443212 10.444306 32 H 5.561157 6.184679 6.860805 6.453621 5.634439 33 H 5.549176 6.153433 6.028693 4.910549 3.897432 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700083 2.727556 37 H 5.537134 6.335495 7.166597 7.576995 7.139972 38 H 7.215550 7.847129 8.389583 8.767513 8.461548 39 H 9.234947 9.690629 9.989185 10.361343 10.210510 40 H 8.286127 8.528716 8.200376 8.226017 8.248183 41 H 5.925095 6.329619 6.127160 6.074018 5.923691 42 H 4.313668 5.252708 5.269976 4.253009 2.952578 43 H 4.671884 5.866791 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475132 0.000000 26 C 6.098631 4.722051 3.021736 2.507080 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489405 5.518433 4.953960 3.764837 2.422049 30 C 5.127727 4.132242 3.772892 2.485695 1.400650 31 C 8.831539 7.726902 6.621070 5.705511 4.230506 32 H 6.302914 7.329205 9.053112 9.467218 10.897082 33 H 5.004388 6.455936 8.790454 8.600219 9.774278 34 H 2.961720 3.061176 4.264144 4.677267 6.023742 35 H 4.871055 5.274409 6.687660 6.291437 7.003153 36 H 1.085495 2.131792 4.486835 3.912325 4.945772 37 H 4.931673 3.482992 1.080118 2.212502 2.944769 38 H 6.293837 4.840720 2.721579 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951831 6.156565 5.897185 4.634957 3.406515 41 H 4.471694 3.734288 4.039987 2.676528 2.147024 42 H 2.751397 4.143533 6.477890 6.199793 7.344974 43 H 3.084933 4.113285 6.090411 6.132875 7.408659 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919747 13.240218 13.622327 12.748757 11.372887 33 H 11.053147 12.175990 12.160698 11.019295 9.770223 34 H 6.953208 8.232104 8.680459 7.967966 6.638291 35 H 8.128459 8.984300 8.856026 7.845265 6.853506 36 H 6.264978 7.329789 7.313128 6.227940 4.937249 37 H 2.911325 4.245370 5.282062 5.311278 4.313307 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393863 2.147683 1.083428 42 H 8.604385 9.719737 9.744422 8.660281 7.392414 43 H 8.499657 9.715727 9.968821 9.065265 7.751035 31 32 33 34 35 31 C 0.000000 32 H 15.035597 0.000000 33 H 13.451343 4.168234 0.000000 34 H 10.077214 5.535105 6.123611 0.000000 35 H 9.982310 7.894411 7.019779 4.186018 0.000000 36 H 8.632470 6.869205 4.860580 3.972650 5.117556 37 H 6.624291 9.746870 9.768091 4.956042 7.481310 38 H 4.586826 11.772937 11.264004 6.845296 8.501790 39 H 2.673777 14.053719 13.154560 9.015628 9.904655 40 H 2.673985 13.224156 11.203557 8.584110 8.006816 41 H 4.600514 10.744640 8.888662 6.237809 6.164470 42 H 11.052908 5.194035 2.567931 4.798253 6.240316 43 H 11.330611 4.807533 3.518174 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614230 2.249154 0.000000 39 H 8.328839 4.697408 2.460373 0.000000 40 H 6.550606 6.333408 4.958905 4.301268 0.000000 41 H 4.134845 4.787080 4.295933 4.958191 2.483075 42 H 2.486740 7.484864 8.832325 10.686563 8.928437 43 H 3.237855 6.969147 8.527036 10.583010 9.506651 41 42 43 41 H 0.000000 42 H 6.577373 0.000000 43 H 7.127027 1.780559 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): 0.3272183 0.0637438 0.0618389 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 2865.8986088158 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000031 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3019. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3072 438. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3019. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2346 1826. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000158 -0.000000273 -0.000001009 2 9 -0.000000111 0.000001520 0.000000308 3 9 0.000000068 0.000001506 0.000000830 4 8 -0.000000108 0.000001157 -0.000001107 5 1 -0.000000121 0.000001255 -0.000001085 6 7 -0.000000201 0.000002771 -0.000000211 7 7 -0.000000223 0.000002027 -0.000001055 8 7 -0.000000278 0.000001924 -0.000000118 9 7 0.000000088 -0.000000885 -0.000000042 10 7 0.000000575 -0.000003949 0.000000921 11 6 -0.000000416 0.000002243 -0.000000541 12 6 -0.000000226 0.000002119 -0.000000123 13 6 -0.000000218 0.000001055 -0.000000348 14 6 -0.000000254 0.000000684 -0.000000358 15 6 0.000000134 0.000000845 0.000000076 16 6 -0.000000201 0.000001207 0.000000087 17 6 -0.000000160 0.000001198 0.000000504 18 6 0.000000104 0.000001131 0.000001189 19 6 -0.000000114 0.000001578 0.000001091 20 6 -0.000000483 0.000000933 0.000000936 21 6 -0.000000004 0.000000315 -0.000000163 22 6 0.000000025 -0.000000039 -0.000000179 23 6 0.000000099 -0.000000770 -0.000001038 24 6 0.000000092 -0.000001071 -0.000000163 25 6 0.000000159 -0.000001749 -0.000000059 26 6 0.000000317 -0.000002048 -0.000000614 27 6 0.000000287 -0.000002792 -0.000000132 28 6 0.000000396 -0.000002944 0.000000354 29 6 0.000000400 -0.000002358 0.000000697 30 6 0.000000177 -0.000002043 0.000000492 31 6 0.000000241 -0.000003315 0.000001106 32 1 -0.000000317 0.000002968 -0.000001066 33 1 -0.000000251 0.000002061 0.000000402 34 1 -0.000000122 0.000001058 -0.000000456 35 1 -0.000000089 0.000001160 0.000001428 36 1 -0.000000003 0.000000084 0.000000357 37 1 0.000000049 -0.000001086 -0.000001189 38 1 0.000000164 -0.000002064 -0.000000858 39 1 0.000000306 -0.000003066 -0.000000355 40 1 0.000000356 -0.000002516 0.000001335 41 1 0.000000212 -0.000001515 0.000000799 42 1 -0.000000101 0.000000885 0.000000132 43 1 -0.000000088 0.000000799 -0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003949 RMS 0.000001151 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 0.000000098 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 163 DE= -7.28D-12 DEPred=-1.12D-11 R= 6.50D-01 Trust test= 6.50D-01 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.21555451D-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= 4.26676814D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.23947 -0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56075 R8 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 -0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 -0.00000 -0.00000 2.78304 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 -0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 0.00000 0.00000 0.00000 2.54165 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 0.00000 0.00000 0.00000 2.51659 R32 2.79248 0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58539 -0.00000 0.00000 -0.00000 -0.00000 2.58539 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78759 -0.00000 0.00000 -0.00000 -0.00000 2.78759 R37 2.64801 -0.00000 0.00000 -0.00000 -0.00000 2.64800 R38 2.64685 -0.00000 0.00000 -0.00000 -0.00000 2.64684 R39 2.61856 0.00000 0.00000 0.00000 0.00000 2.61856 R40 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R41 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R43 2.64368 0.00000 0.00000 0.00000 0.00000 2.64368 R44 2.71757 0.00000 0.00000 0.00000 0.00000 2.71757 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A1 1.55344 -0.00000 0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 0.00000 0.00000 0.00000 0.00000 1.87034 A3 1.79467 0.00000 0.00000 0.00000 0.00000 1.79467 A4 1.79475 0.00000 0.00000 0.00000 0.00000 1.79475 A5 1.91189 -0.00000 0.00000 -0.00000 -0.00000 1.91189 A6 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09724 A7 2.27402 0.00000 0.00000 0.00001 0.00001 2.27403 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99894 -0.00000 0.00000 -0.00000 -0.00000 1.99894 A10 2.15931 -0.00000 0.00000 -0.00000 -0.00000 2.15931 A11 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21673 0.00000 0.00000 0.00000 0.00000 2.21673 A14 2.14194 -0.00000 0.00000 -0.00000 -0.00000 2.14194 A15 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A16 1.88779 0.00000 0.00000 0.00000 0.00000 1.88779 A17 1.90383 -0.00000 0.00000 -0.00000 -0.00000 1.90382 A18 1.96234 -0.00000 0.00000 -0.00000 -0.00000 1.96234 A19 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A20 1.91090 0.00000 0.00000 -0.00000 -0.00000 1.91090 A21 1.97927 0.00000 0.00000 0.00000 0.00000 1.97927 A22 2.00717 0.00000 0.00000 -0.00000 -0.00000 2.00717 A23 2.00148 0.00000 0.00000 0.00000 0.00000 2.00148 A24 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A25 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A26 2.03335 0.00000 0.00000 -0.00000 -0.00000 2.03334 A27 2.14713 0.00000 0.00000 0.00000 0.00000 2.14714 A28 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A29 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A30 2.10631 -0.00000 0.00000 0.00000 0.00000 2.10631 A31 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A32 2.08516 -0.00000 0.00000 -0.00000 -0.00000 2.08516 A33 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A34 2.11021 0.00000 0.00000 0.00000 0.00000 2.11022 A35 2.07440 -0.00000 0.00000 -0.00000 -0.00000 2.07440 A36 2.08110 -0.00000 0.00000 -0.00000 -0.00000 2.08110 A37 2.01415 0.00000 0.00000 0.00001 0.00001 2.01416 A38 2.06650 -0.00000 0.00000 -0.00000 -0.00000 2.06649 A39 2.18219 -0.00000 0.00000 -0.00000 -0.00000 2.18219 A40 2.15858 -0.00000 0.00000 -0.00001 -0.00001 2.15857 A41 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06166 A42 2.13119 -0.00000 0.00000 -0.00000 -0.00000 2.13118 A43 2.08109 0.00000 0.00000 0.00001 0.00001 2.08110 A44 2.18367 0.00000 0.00000 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2.45235 0.00000 0.00000 0.00001 0.00001 2.45236 D42 -0.06735 0.00000 0.00000 0.00000 0.00000 -0.06735 D43 0.07413 0.00000 0.00000 0.00001 0.00001 0.07414 D44 2.66745 -0.00000 0.00000 0.00000 0.00000 2.66745 D45 -2.39449 0.00000 0.00000 0.00001 0.00001 -2.39448 D46 0.19883 -0.00000 0.00000 -0.00000 -0.00000 0.19883 D47 -2.87590 0.00000 0.00000 -0.00000 -0.00000 -2.87590 D48 0.28044 -0.00000 0.00000 -0.00000 -0.00000 0.28043 D49 -0.28707 0.00000 0.00000 0.00000 0.00000 -0.28706 D50 2.86927 0.00000 0.00000 0.00000 0.00000 2.86927 D51 2.29126 0.00000 0.00000 0.00000 0.00000 2.29126 D52 -0.83559 0.00000 0.00000 -0.00000 -0.00000 -0.83559 D53 0.07328 -0.00000 0.00000 -0.00001 -0.00001 0.07328 D54 3.07233 -0.00000 0.00000 -0.00000 -0.00000 3.07233 D55 -2.47345 -0.00000 0.00000 -0.00001 -0.00001 -2.47346 D56 0.52560 -0.00000 0.00000 -0.00000 -0.00000 0.52559 D57 1.24221 -0.00000 0.00000 -0.00000 -0.00000 1.24220 D58 -2.04192 -0.00000 0.00000 0.00000 0.00000 -2.04192 D59 -0.20288 -0.00000 0.00000 0.00000 0.00000 -0.20288 D60 -2.55640 -0.00000 0.00000 -0.00000 -0.00000 -2.55640 D61 2.32291 -0.00000 0.00000 -0.00000 -0.00000 2.32290 D62 -0.03061 -0.00000 0.00000 -0.00001 -0.00001 -0.03062 D63 3.13487 -0.00000 0.00000 -0.00000 -0.00000 3.13487 D64 -0.20872 -0.00000 0.00000 -0.00000 -0.00000 -0.20872 D65 -0.02157 0.00000 0.00000 0.00000 0.00000 -0.02157 D66 2.91802 0.00000 0.00000 0.00000 0.00000 2.91803 D67 -2.83055 0.00000 0.00000 0.00000 0.00000 -2.83055 D68 0.51542 -0.00000 0.00000 -0.00001 -0.00001 0.51542 D69 0.50887 0.00000 0.00000 0.00000 0.00000 0.50887 D70 -2.42834 -0.00000 0.00000 -0.00001 -0.00001 -2.42835 D71 -0.27323 0.00000 0.00000 -0.00000 -0.00000 -0.27324 D72 2.64856 0.00000 0.00000 0.00001 0.00001 2.64857 D73 2.73958 0.00000 0.00000 0.00001 0.00001 2.73959 D74 -0.25356 0.00000 0.00000 0.00000 0.00000 -0.25356 D75 -0.12375 -0.00000 0.00000 -0.00004 -0.00004 -0.12379 D76 3.00474 -0.00000 0.00000 -0.00005 -0.00005 3.00470 D77 1.19505 -0.00000 0.00000 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0.00000 -0.00548 D96 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13749 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 -0.00000 0.00000 0.00001 0.00001 3.12956 D100 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00785 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D103 3.13611 -0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-7.134419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618094 5.312605 7.284419 2 9 0 -1.114010 7.942087 3.832577 3 9 0 3.890566 9.618399 3.870323 4 8 0 3.106224 5.627741 4.901541 5 1 0 3.255471 5.388008 3.965269 6 7 0 5.272939 7.439820 0.955636 7 7 0 4.363294 6.039319 2.465120 8 7 0 4.956409 7.080660 3.087605 9 7 0 2.048731 7.544116 8.478208 10 7 0 -0.372865 9.400878 15.457695 11 6 0 4.576262 6.301004 1.188022 12 6 0 5.490155 7.904722 2.173842 13 6 0 4.935419 7.172767 4.539312 14 6 0 3.532486 6.929915 5.061229 15 6 0 2.417062 8.010130 4.922007 16 6 0 1.059358 7.519454 4.584744 17 6 0 0.115813 8.375052 4.148216 18 6 0 0.349368 9.805964 4.257513 19 6 0 1.638368 10.186025 4.202679 20 6 0 2.662313 9.349269 4.360336 21 6 0 3.065438 7.582023 6.293751 22 6 0 2.282541 6.923135 7.359860 23 6 0 0.985091 5.532067 8.862333 24 6 0 1.313403 6.768407 9.347571 25 6 0 0.950693 7.317985 10.667578 26 6 0 0.329307 6.523612 11.640403 27 6 0 -0.014698 7.054620 12.873208 28 6 0 0.266000 8.398107 13.149958 29 6 0 0.891281 9.200885 12.189905 30 6 0 1.229576 8.659344 10.958783 31 6 0 -0.087887 8.953628 14.428326 32 1 0 4.216151 5.648164 0.406220 33 1 0 6.011104 8.812993 2.439982 34 1 0 0.827463 6.468497 4.705261 35 1 0 -0.477433 10.443471 4.565348 36 1 0 3.693227 8.374119 6.689686 37 1 0 0.411212 4.748248 9.334507 38 1 0 0.117249 5.478793 11.441284 39 1 0 -0.494813 6.436580 13.623359 40 1 0 1.106887 10.240104 12.411474 41 1 0 1.713528 9.271383 10.207108 42 1 0 5.320164 8.149296 4.822504 43 1 0 5.578060 6.392601 4.956297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127746 0.000000 3 F 5.946431 5.277995 0.000000 4 O 2.827004 4.930442 4.195706 0.000000 5 H 3.701817 5.062933 4.278851 0.977932 0.000000 6 N 7.611598 7.022975 3.892629 4.852674 4.163892 7 N 5.593736 5.957460 3.874001 2.772322 1.975329 8 N 5.646558 6.176329 2.861606 2.970610 2.555104 9 N 2.567143 5.634111 5.378439 4.193249 5.145060 10 N 9.353092 11.739707 12.348739 11.737675 12.702118 11 C 6.847902 6.485833 4.320883 4.050249 3.207983 12 C 6.915919 6.809390 2.893687 4.278798 3.812725 13 C 4.690465 6.138967 2.742331 2.421625 2.517362 14 C 3.350099 4.911619 2.962165 1.379441 1.911895 15 C 3.673688 3.695938 2.421525 2.480149 2.914412 16 C 3.531375 2.338355 3.596068 2.805102 3.122455 17 C 4.633702 1.341474 3.983954 4.130106 4.337436 18 C 5.564360 2.407506 3.567237 5.047036 5.296147 19 C 5.766087 3.570409 2.346285 4.839521 5.068763 20 C 5.092672 4.064395 1.349500 3.786783 4.024860 21 C 2.868185 4.863622 3.271188 2.399819 3.204940 22 C 1.743843 5.001655 4.693300 2.898247 3.850514 23 C 1.714255 5.959268 7.075314 4.494023 5.399687 24 C 2.543381 6.138812 6.690626 4.927729 5.886111 25 C 3.989077 7.167269 7.754832 6.383605 7.345594 26 C 4.701287 8.065816 9.090348 7.343440 8.292148 27 C 6.077432 9.150360 10.142780 8.678918 9.634468 28 C 6.764098 9.430056 10.036843 9.153042 10.117121 29 C 6.301648 8.686236 8.853557 8.413892 9.368674 30 C 4.985234 7.535892 7.631967 7.028699 7.982175 31 C 8.197733 10.693271 11.302276 10.584116 11.548474 32 H 7.360171 6.738889 5.279089 4.630363 3.695594 33 H 7.417535 7.311980 2.681648 4.964214 4.653013 34 H 2.934832 2.588892 4.472315 2.436832 2.758671 35 H 6.173359 2.683115 4.499246 6.012227 6.312873 36 H 3.746031 5.608855 3.088039 3.329358 4.065826 37 H 2.444979 6.542030 8.104418 5.261919 6.109650 38 H 4.422633 8.091739 9.417734 7.191968 8.108482 39 H 6.775681 9.925189 11.156937 9.470576 10.413589 40 H 7.129394 9.154820 9.004812 9.037164 9.974849 41 H 4.921700 7.099060 6.709304 6.585193 7.511241 42 H 5.273819 6.513178 2.260235 3.356489 3.552819 43 H 4.718886 6.960422 3.799047 2.588047 2.717677 6 7 8 9 10 6 N 0.000000 7 N 2.251088 0.000000 8 N 2.185057 1.350432 0.000000 9 N 8.185076 6.616559 6.142311 0.000000 10 N 15.685361 14.231595 13.667615 7.617410 0.000000 11 C 1.355088 1.320914 2.088251 7.815405 15.418387 12 C 1.321870 2.198724 1.341240 7.191555 14.597063 13 C 3.609427 2.431934 1.454777 4.897527 12.343154 14 C 4.488326 2.867610 2.438335 3.775515 11.377342 15 C 4.920709 3.702460 3.267603 3.605468 10.987201 16 C 5.561567 4.195188 4.197734 4.017278 11.127087 17 C 6.137033 5.131234 5.121691 4.814089 11.366417 18 C 6.382991 5.788946 5.479124 5.081147 11.230752 19 C 5.594197 5.257329 4.679325 5.042641 11.460231 20 C 4.696099 4.176237 3.468329 4.537833 11.505057 21 C 5.778300 4.326983 3.755863 2.409768 9.955302 22 C 7.086856 5.391581 5.042475 1.300379 8.874982 23 C 9.194619 7.252166 7.177535 2.308079 7.765986 24 C 9.303402 7.563170 7.249564 1.377761 6.863455 25 C 10.631014 8.975586 8.576600 2.459708 5.388457 26 C 11.808606 10.034611 9.740161 3.741300 4.831503 27 C 13.043619 11.336929 10.975911 4.879895 3.508958 28 C 13.217005 11.684069 11.179738 5.072738 2.596026 29 C 12.186430 10.799158 10.191785 4.226259 3.509489 30 C 10.858129 9.424809 8.850818 2.840422 4.833001 31 C 14.578870 13.092918 12.552486 6.477327 1.157949 32 H 2.151439 2.100885 3.128874 8.570258 16.176799 33 H 2.152620 3.226325 2.129030 7.332845 14.510738 34 H 5.896220 4.207675 4.476579 4.108964 11.209571 35 H 7.424198 6.873147 6.558877 5.486186 10.942630 36 H 6.020609 4.873114 4.030342 2.567505 9.719327 37 H 10.054175 8.029589 8.069867 3.351358 7.730147 38 H 11.848020 9.945583 9.786083 4.095852 5.635115 39 H 13.955094 12.176425 11.879932 5.845412 3.488083 40 H 12.507349 11.277444 10.570499 4.860658 3.489044 41 H 10.080365 8.798061 8.124215 2.466760 5.651413 42 H 3.931698 3.305278 2.069824 4.942943 12.127833 43 H 4.146692 2.793999 2.086118 5.117227 12.439558 11 12 13 14 15 11 C 0.000000 12 C 2.092595 0.000000 13 C 3.481395 2.537506 0.000000 14 C 4.060386 3.622116 1.516442 0.000000 15 C 4.639602 4.124006 2.681372 1.558979 0.000000 16 C 5.038944 5.058937 3.891799 2.586688 1.482521 17 C 5.741083 5.744816 4.982674 3.820427 2.455131 18 C 6.290720 5.863795 5.295753 4.364614 2.818143 19 C 5.728244 4.914956 4.479240 3.863553 2.420396 20 C 4.797781 3.855407 3.152175 2.664906 1.472724 21 C 5.476502 4.791350 2.596608 1.470540 1.576499 22 C 6.613607 6.176333 3.880151 2.616508 2.672599 23 C 8.507811 8.406011 6.081571 4.784516 4.870063 24 C 8.800168 8.378476 6.033396 4.829404 4.727109 25 C 10.200048 9.648550 7.311277 6.184447 5.969999 26 C 11.284434 10.870032 8.489003 7.328776 7.190640 27 C 12.577298 12.062442 9.693887 8.580505 8.369471 28 C 12.886587 12.165950 9.871583 8.846075 8.513329 29 C 11.959508 11.097351 8.888188 7.934184 7.521187 30 C 10.593859 9.792710 7.559947 6.563189 6.186620 31 C 14.286230 13.505078 11.233774 10.244267 9.875984 32 H 1.080321 3.136818 4.463653 4.876412 5.404436 33 H 3.152184 1.080358 2.873086 4.069455 4.440965 34 H 5.143202 5.496501 4.171191 2.767087 2.224958 35 H 7.355692 6.912066 6.324330 5.354476 3.798217 36 H 5.945239 4.882841 2.758695 2.182529 2.210379 37 H 9.280298 9.329208 7.024289 5.723891 5.842385 38 H 11.211076 10.983567 8.586124 7.380698 7.361914 39 H 13.430257 13.002566 10.608926 9.474840 9.309598 40 H 12.390276 11.378759 9.275621 8.418252 7.923475 41 H 9.917778 8.981316 6.848991 5.938951 5.478870 42 H 4.144760 2.665356 1.087123 2.177079 2.908139 43 H 3.900242 3.168011 1.093401 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416463 1.453961 0.000000 19 C 2.755327 2.366593 1.344981 0.000000 20 C 2.442958 2.734731 2.359842 1.331721 0.000000 21 C 2.636091 3.732627 4.058228 3.631796 2.650238 22 C 3.090800 4.137322 4.655365 4.585761 3.876532 23 C 4.717308 5.573250 6.314643 6.618042 6.136130 24 C 4.828367 5.572147 6.005398 6.185114 5.775199 25 C 6.087139 6.657063 6.902214 7.105875 6.843760 26 C 7.162890 7.720510 8.079685 8.393250 8.150253 27 C 8.370681 8.825307 9.051665 9.365703 9.214162 28 C 8.646637 9.003024 9.003587 9.226800 9.159938 29 C 7.790631 8.121090 7.973872 8.082352 8.028743 30 C 6.477398 6.906888 6.855401 6.938501 6.787358 31 C 10.013447 10.298393 10.215826 10.443305 10.444355 32 H 5.561217 6.184758 6.860887 6.453701 5.634503 33 H 5.549147 6.153398 6.028654 4.910513 3.897403 34 H 1.082964 2.109905 3.401138 3.837991 3.432855 35 H 3.303328 2.191870 1.088475 2.162041 3.331263 36 H 3.478289 4.388276 4.375733 3.700089 2.727558 37 H 5.537141 6.335502 7.166602 7.577004 7.139974 38 H 7.215539 7.847112 8.389568 8.767511 8.461546 39 H 9.234968 9.690659 9.989218 10.361371 10.210524 40 H 8.286247 8.528896 8.200572 8.226160 8.248258 41 H 5.925214 6.329792 6.127348 6.074157 5.923766 42 H 4.313664 5.252704 5.269969 4.253007 2.952576 43 H 4.671886 5.866793 6.283198 5.520796 4.195074 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424020 0.000000 24 C 3.613505 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098634 4.722053 3.021735 2.507080 1.401264 27 C 7.283862 5.974244 4.405095 3.778344 2.422013 28 C 7.450531 6.306124 5.207207 4.267449 2.792433 29 C 6.489399 5.518431 4.953964 3.764837 2.422049 30 C 5.127722 4.132239 3.772895 2.485694 1.400650 31 C 8.831539 7.726903 6.621075 5.705513 4.230509 32 H 6.302933 7.329223 9.053125 9.467241 10.897108 33 H 5.004375 6.455923 8.790443 8.600204 9.774258 34 H 2.961718 3.061184 4.264153 4.677299 6.023789 35 H 4.871057 5.274422 6.687672 6.291490 7.003243 36 H 1.085495 2.131789 4.486832 3.912317 4.945759 37 H 4.931673 3.482992 1.080119 2.212501 2.944769 38 H 6.293846 4.840726 2.721576 2.734506 2.162378 39 H 8.228644 6.868904 5.067112 4.654258 3.406319 40 H 6.951823 6.156561 5.897190 4.634957 3.406516 41 H 4.471684 3.734282 4.039991 2.676526 2.147024 42 H 2.751392 4.143526 6.477884 6.199776 7.344947 43 H 3.084928 4.113275 6.090403 6.132848 7.408616 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407592 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415873 2.790767 2.407898 1.386857 0.000000 31 C 3.721766 2.455601 1.438077 2.455695 3.722908 32 H 11.919766 13.240241 13.622361 12.748796 11.372924 33 H 11.053136 12.175975 12.160671 11.019258 9.770188 34 H 6.953229 8.232140 8.680527 7.968056 6.638377 35 H 8.128501 8.984373 8.856169 7.845461 6.853685 36 H 6.264977 7.329784 7.313109 6.227909 4.937217 37 H 2.911319 4.245368 5.282066 5.311284 4.313312 38 H 1.084557 2.133318 3.385866 3.874729 3.403819 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394208 3.874131 3.393864 2.147683 1.083428 42 H 8.604374 9.719718 9.744382 8.660222 7.392360 43 H 8.499638 9.715693 9.968757 9.065178 7.750953 31 32 33 34 35 31 C 0.000000 32 H 15.035634 0.000000 33 H 13.451314 4.168235 0.000000 34 H 10.077288 5.535152 6.123584 0.000000 35 H 9.982470 7.894495 7.019740 4.186018 0.000000 36 H 8.632451 6.869223 4.860571 3.972650 5.117562 37 H 6.624297 9.746883 9.768081 4.956051 7.481319 38 H 4.586826 11.772949 11.264007 6.845285 8.501775 39 H 2.673778 14.053738 13.154551 9.015648 9.904698 40 H 2.673986 13.224203 11.203510 8.584219 8.007067 41 H 4.600516 10.744684 8.888618 6.237917 6.164703 42 H 11.052864 5.194041 2.567937 4.798249 6.240313 43 H 11.330541 4.807513 3.518191 4.757831 7.295985 36 37 38 39 40 36 H 0.000000 37 H 5.560004 0.000000 38 H 6.614243 2.249137 0.000000 39 H 8.328839 4.697403 2.460372 0.000000 40 H 6.550566 6.333417 4.958904 4.301268 0.000000 41 H 4.134797 4.787087 4.295932 4.958190 2.483075 42 H 2.486733 7.484859 8.832336 10.686553 8.928362 43 H 3.237846 6.969142 8.527049 10.582991 9.506542 41 42 43 41 H 0.000000 42 H 6.577299 0.000000 43 H 7.126921 1.780559 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): 0.3272144 0.0637435 0.0618388 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 2865.8956226087 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000023 0.000000 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1761 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1177 219. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000298 0.000000240 -0.000001227 2 9 -0.000000523 0.000001312 0.000000267 3 9 -0.000000418 0.000001036 0.000000951 4 8 -0.000000333 0.000000252 -0.000000334 5 1 -0.000000320 0.000001542 -0.000001144 6 7 -0.000000444 0.000002331 -0.000000397 7 7 -0.000000316 0.000001906 -0.000000236 8 7 -0.000000202 0.000000969 -0.000001284 9 7 0.000000163 -0.000000347 0.000000322 10 7 0.000000376 -0.000003909 0.000001172 11 6 0.000000153 0.000003572 -0.000001107 12 6 -0.000000483 0.000002571 0.000000340 13 6 -0.000000071 0.000001017 -0.000000116 14 6 0.000000318 0.000001503 -0.000000407 15 6 -0.000001086 0.000001003 0.000000435 16 6 0.000000247 0.000000746 -0.000000060 17 6 0.000000438 0.000001897 0.000000506 18 6 -0.000000731 0.000001580 0.000000915 19 6 -0.000000150 0.000000428 0.000001570 20 6 0.000000972 0.000001708 0.000000501 21 6 -0.000000001 -0.000000014 0.000000164 22 6 -0.000000167 -0.000000706 -0.000000845 23 6 -0.000000191 -0.000001198 -0.000000355 24 6 0.000000232 -0.000001128 -0.000000894 25 6 0.000000165 -0.000001690 -0.000000007 26 6 -0.000000036 -0.000002410 0.000000105 27 6 0.000000303 -0.000002843 -0.000000258 28 6 0.000000259 -0.000002659 0.000000738 29 6 0.000000207 -0.000002492 0.000001006 30 6 0.000000339 -0.000001408 0.000000641 31 6 0.000000739 -0.000003615 -0.000000105 32 1 -0.000000415 0.000002951 -0.000000812 33 1 -0.000000099 0.000001835 0.000000234 34 1 -0.000000157 0.000001159 -0.000000433 35 1 0.000000038 0.000001143 0.000001498 36 1 0.000000054 0.000000016 0.000000030 37 1 0.000000089 -0.000001113 -0.000001388 38 1 0.000000217 -0.000002009 -0.000000910 39 1 0.000000366 -0.000003059 -0.000000460 40 1 0.000000326 -0.000002559 0.000001191 41 1 0.000000148 -0.000001516 0.000000869 42 1 -0.000000042 0.000000961 -0.000000040 43 1 -0.000000262 0.000000999 -0.000000635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003909 RMS 0.000001194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000699 RMS 0.000000181 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 164 DE= 1.36D-12 DEPred=-7.13D-11 R=-1.91D-02 Trust test=-1.91D-02 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.79807276D-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: 0.29170 0.70830 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 -0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 0.00000 2.60677 R7 2.56075 -0.00000 -0.00000 0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 0.00000 2.49797 R9 2.55195 -0.00000 -0.00000 0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 -0.00000 0.00000 2.45736 R14 2.60359 0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 -0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 0.00000 -0.00000 2.06623 R21 2.94604 -0.00000 -0.00000 0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 -0.00000 0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 0.00000 -0.00000 2.80156 R24 2.78304 -0.00000 0.00000 -0.00000 0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 0.00000 -0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 0.00000 -0.00000 0.00000 2.74759 R29 2.54165 0.00000 -0.00000 0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 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0.00001 0.01647 D91 0.00695 -0.00000 0.00000 -0.00000 0.00000 0.00695 D92 -3.12607 -0.00000 0.00001 0.00000 0.00001 -3.12607 D93 3.13518 -0.00000 -0.00000 0.00000 -0.00000 3.13518 D94 -0.00504 -0.00000 -0.00000 0.00000 -0.00000 -0.00504 D95 -0.00548 -0.00000 -0.00000 0.00000 -0.00000 -0.00548 D96 3.13749 0.00000 -0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 -0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12956 0.00000 -0.00000 -0.00000 -0.00001 3.12956 D100 -0.00785 0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 -0.00000 0.00000 0.00000 -3.14058 D103 3.13611 -0.00000 -0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 -0.00000 -0.00000 0.00000 -0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.324815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618088 5.312606 7.284417 2 9 0 -1.114002 7.942122 3.832580 3 9 0 3.890587 9.618389 3.870325 4 8 0 3.106214 5.627737 4.901542 5 1 0 3.255449 5.388008 3.965267 6 7 0 5.272932 7.439818 0.955635 7 7 0 4.363276 6.039317 2.465114 8 7 0 4.956408 7.080646 3.087602 9 7 0 2.048734 7.544114 8.478209 10 7 0 -0.372882 9.400876 15.457689 11 6 0 4.576242 6.301010 1.188016 12 6 0 5.490159 7.904709 2.173843 13 6 0 4.935421 7.172749 4.539310 14 6 0 3.532487 6.929909 5.061230 15 6 0 2.417071 8.010132 4.922012 16 6 0 1.059364 7.519469 4.584747 17 6 0 0.115825 8.375077 4.148222 18 6 0 0.349391 9.805986 4.257524 19 6 0 1.638395 10.186033 4.202691 20 6 0 2.662334 9.349270 4.360343 21 6 0 3.065446 7.582016 6.293754 22 6 0 2.282543 6.923132 7.359861 23 6 0 0.985083 5.532068 8.862331 24 6 0 1.313401 6.768406 9.347570 25 6 0 0.950691 7.317985 10.667576 26 6 0 0.329366 6.523592 11.640425 27 6 0 -0.014644 7.054601 12.873229 28 6 0 0.265990 8.398107 13.149953 29 6 0 0.891212 9.200903 12.189878 30 6 0 1.229511 8.659362 10.958757 31 6 0 -0.087900 8.953627 14.428320 32 1 0 4.216119 5.648179 0.406213 33 1 0 6.011124 8.812969 2.439987 34 1 0 0.827459 6.468513 4.705260 35 1 0 -0.477403 10.443500 4.565364 36 1 0 3.693241 8.374107 6.689690 37 1 0 0.411195 4.748254 9.334501 38 1 0 0.117364 5.478758 11.441326 39 1 0 -0.494710 6.436546 13.623399 40 1 0 1.106768 10.240136 12.411427 41 1 0 1.713418 9.271415 10.207064 42 1 0 5.320176 8.149274 4.822503 43 1 0 5.578056 6.392576 4.956293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127752 0.000000 3 F 5.946431 5.277993 0.000000 4 O 2.826999 4.930444 4.195706 0.000000 5 H 3.701809 5.062924 4.278848 0.977932 0.000000 6 N 7.611596 7.022965 3.892617 4.852678 4.163898 7 N 5.593734 5.957449 3.873991 2.772325 1.975335 8 N 5.646557 6.176327 2.861602 2.970613 2.555110 9 N 2.567143 5.634108 5.378441 4.193246 5.145056 10 N 9.353089 11.739692 12.348744 11.737671 12.702112 11 C 6.847899 6.485819 4.320869 4.050253 3.207989 12 C 6.915916 6.809387 2.893680 4.278800 3.812731 13 C 4.690463 6.138967 2.742330 2.421626 2.517366 14 C 3.350097 4.911620 2.962164 1.379442 1.911895 15 C 3.673687 3.695938 2.421526 2.480149 2.914408 16 C 3.531379 2.338355 3.596066 2.805103 3.122447 17 C 4.633707 1.341475 3.983953 4.130107 4.337429 18 C 5.564363 2.407506 3.567238 5.047038 5.296142 19 C 5.766085 3.570407 2.346286 4.839519 5.068755 20 C 5.092672 4.064396 1.349499 3.786783 4.024856 21 C 2.868184 4.863623 3.271189 2.399817 3.204938 22 C 1.743842 5.001656 4.693301 2.898243 3.850509 23 C 1.714255 5.959271 7.075316 4.494018 5.399680 24 C 2.543381 6.138811 6.690627 4.927724 5.886105 25 C 3.989076 7.167264 7.754835 6.383602 7.345588 26 C 4.701287 8.065852 9.090353 7.343432 8.292139 27 C 6.077431 9.150388 10.142786 8.678910 9.634460 28 C 6.764096 9.430044 10.036847 9.153038 10.117115 29 C 6.301646 8.686186 8.853559 8.413893 9.368671 30 C 4.985232 7.535839 7.631967 7.028700 7.982173 31 C 8.197730 10.693256 11.302280 10.584112 11.548468 32 H 7.360168 6.738869 5.279073 4.630366 3.695598 33 H 7.417534 7.311983 2.681649 4.964217 4.653019 34 H 2.934837 2.588892 4.472314 2.436833 2.758662 35 H 6.173362 2.683118 4.499247 6.012228 6.312868 36 H 3.746031 5.608856 3.088041 3.329357 4.065824 37 H 2.444980 6.542029 8.104418 5.261914 6.109643 38 H 4.422632 8.091813 9.417739 7.191954 8.108469 39 H 6.775681 9.925241 11.156944 9.470566 10.413579 40 H 7.129392 9.154742 9.004812 9.037167 9.974848 41 H 4.921699 7.098970 6.709301 6.585198 7.511241 42 H 5.273819 6.513179 2.260235 3.356489 3.552822 43 H 4.718882 6.960421 3.799045 2.588046 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616557 6.142313 0.000000 10 N 15.685360 14.231594 13.667620 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815403 15.418384 12 C 1.321871 2.198724 1.341240 7.191555 14.597065 13 C 3.609427 2.431935 1.454778 4.897530 12.343161 14 C 4.488326 2.867610 2.438336 3.775515 11.377343 15 C 4.920706 3.702455 3.267604 3.605465 10.987196 16 C 5.561560 4.195180 4.197733 4.017276 11.127079 17 C 6.137024 5.131224 5.121690 4.814086 11.366404 18 C 6.382983 5.788938 5.479124 5.081143 11.230738 19 C 5.594187 5.257319 4.679323 5.042635 11.460221 20 C 4.696090 4.176228 3.468328 4.537831 11.505054 21 C 5.778298 4.326982 3.755865 2.409768 9.955302 22 C 7.086854 5.391580 5.042476 1.300380 8.874982 23 C 9.194618 7.252164 7.177535 2.308080 7.765983 24 C 9.303399 7.563168 7.249564 1.377761 6.863454 25 C 10.631012 8.975585 8.576602 2.459708 5.388456 26 C 11.808601 10.034605 9.740155 3.741297 4.831502 27 C 13.043615 11.336924 10.975906 4.879893 3.508957 28 C 13.217003 11.684068 11.179742 5.072738 2.596025 29 C 12.186431 10.799162 10.191797 4.226262 3.509489 30 C 10.858130 9.424813 8.850829 2.840427 4.833001 31 C 14.578868 13.092917 12.552489 6.477327 1.157949 32 H 2.151439 2.100885 3.128872 8.570254 16.176792 33 H 2.152620 3.226326 2.129031 7.332847 14.510745 34 H 5.896215 4.207668 4.476578 4.108963 11.209563 35 H 7.424190 6.873139 6.558877 5.486180 10.942611 36 H 6.020606 4.873113 4.030343 2.567507 9.719332 37 H 10.054173 8.029587 8.069867 3.351358 7.730142 38 H 11.848011 9.945572 9.786067 4.095846 5.635114 39 H 13.955088 12.176418 11.879923 5.845408 3.488081 40 H 12.507353 11.277450 10.570516 4.860663 3.489044 41 H 10.080368 8.798068 8.124235 2.466769 5.651412 42 H 3.931695 3.305277 2.069824 4.942948 12.127844 43 H 4.146695 2.794004 2.086119 5.117230 12.439567 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060385 3.622115 1.516442 0.000000 15 C 4.639595 4.124005 2.681372 1.558979 0.000000 16 C 5.038934 5.058934 3.891799 2.586688 1.482521 17 C 5.741070 5.744813 4.982674 3.820428 2.455131 18 C 6.290708 5.863794 5.295754 4.364615 2.818144 19 C 5.728230 4.914952 4.479238 3.863550 2.420393 20 C 4.797769 3.855403 3.152173 2.664904 1.472724 21 C 5.476499 4.791350 2.596610 1.470540 1.576499 22 C 6.613604 6.176332 3.880152 2.616507 2.672597 23 C 8.507809 8.406010 6.081572 4.784516 4.870062 24 C 8.800165 8.378475 6.033397 4.829403 4.727106 25 C 10.200045 9.648550 7.311280 6.184447 5.969995 26 C 11.284430 10.870025 8.488992 7.328771 7.190646 27 C 12.577294 12.062437 9.693880 8.580501 8.369476 28 C 12.886583 12.165951 9.871589 8.846075 8.513324 29 C 11.959506 11.097359 8.888207 7.934190 7.521173 30 C 10.593857 9.792718 7.559966 6.563195 6.186605 31 C 14.286226 13.505080 11.233780 10.244267 9.875979 32 H 1.080321 3.136817 4.463653 4.876410 5.404428 33 H 3.152183 1.080358 2.873085 4.069456 4.440970 34 H 5.143193 5.496499 4.171192 2.767088 2.224958 35 H 7.355680 6.912064 6.324330 5.354476 3.798217 36 H 5.945236 4.882839 2.758696 2.182528 2.210378 37 H 9.280295 9.329207 7.024290 5.723890 5.842383 38 H 11.211069 10.983552 8.586100 7.380686 7.361927 39 H 13.430252 13.002557 10.608911 9.474833 9.309607 40 H 12.390276 11.378773 9.275650 8.418261 7.923456 41 H 9.917777 8.981331 6.849025 5.938962 5.478845 42 H 4.144757 2.665353 1.087123 2.177080 2.908140 43 H 3.900248 3.168012 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755324 2.366590 1.344980 0.000000 20 C 2.442958 2.734731 2.359845 1.331720 0.000000 21 C 2.636092 3.732628 4.058229 3.631793 2.650238 22 C 3.090800 4.137322 4.655365 4.585757 3.876531 23 C 4.717309 5.573251 6.314644 6.618040 6.136130 24 C 4.828365 5.572144 6.005396 6.185108 5.775197 25 C 6.087135 6.657058 6.902209 7.105869 6.843758 26 C 7.162909 7.720538 8.079712 8.393266 8.150263 27 C 8.370694 8.825328 9.051686 9.365715 9.214170 28 C 8.646630 9.003013 9.003576 9.226791 9.159936 29 C 7.790604 8.121049 7.973828 8.082321 8.028729 30 C 6.477369 6.906844 6.855354 6.938467 6.787342 31 C 10.013439 10.298381 10.215814 10.443295 10.444352 32 H 5.561203 6.184740 6.860870 6.453683 5.634489 33 H 5.549150 6.153402 6.028659 4.910518 3.897406 34 H 1.082964 2.109905 3.401139 3.837987 3.432855 35 H 3.303329 2.191872 1.088475 2.162041 3.331264 36 H 3.478290 4.388276 4.375733 3.700085 2.727557 37 H 5.537140 6.335501 7.166601 7.577000 7.139973 38 H 7.215576 7.847167 8.389622 8.767543 8.461563 39 H 9.234993 9.690699 9.989257 10.361396 10.210538 40 H 8.286206 8.528832 8.200503 8.226111 8.248235 41 H 5.925163 6.329715 6.127264 6.074097 5.923736 42 H 4.313665 5.252705 5.269971 4.253006 2.952576 43 H 4.671886 5.866792 6.283198 5.520793 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098630 4.722051 3.021737 2.507079 1.401264 27 C 7.283859 5.974242 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792432 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127727 4.132242 3.772892 2.485694 1.400650 31 C 8.831539 7.726903 6.621072 5.705512 4.230507 32 H 6.302929 7.329219 9.053122 9.467235 10.897103 33 H 5.004376 6.455925 8.790444 8.600205 9.774261 34 H 2.961721 3.061186 4.264155 4.677298 6.023787 35 H 4.871057 5.274420 6.687672 6.291485 7.003234 36 H 1.085495 2.131790 4.486834 3.912319 4.945761 37 H 4.931673 3.482993 1.080118 2.212501 2.944769 38 H 6.293837 4.840720 2.721579 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951830 6.156565 5.897186 4.634957 3.406515 41 H 4.471694 3.734288 4.039987 2.676527 2.147024 42 H 2.751394 4.143528 6.477886 6.199780 7.344952 43 H 3.084928 4.113275 6.090403 6.132849 7.408619 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455694 3.722907 32 H 11.919762 13.240236 13.622354 12.748789 11.372917 33 H 11.053130 12.175971 12.160676 11.019272 9.770202 34 H 6.953248 8.232154 8.680520 7.968031 6.638350 35 H 8.128533 8.984398 8.856153 7.845404 6.853625 36 H 6.264970 7.329779 7.313114 6.227923 4.937233 37 H 2.911324 4.245370 5.282063 5.311278 4.313307 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604365 9.719712 9.744390 8.660246 7.392384 43 H 8.499620 9.715680 9.968764 9.065205 7.750982 31 32 33 34 35 31 C 0.000000 32 H 15.035627 0.000000 33 H 13.451320 4.168234 0.000000 34 H 10.077280 5.535140 6.123587 0.000000 35 H 9.982452 7.894478 7.019746 4.186019 0.000000 36 H 8.632455 6.869219 4.860571 3.972651 5.117560 37 H 6.624293 9.746878 9.768082 4.956051 7.481317 38 H 4.586827 11.772945 11.263990 6.845323 8.501839 39 H 2.673778 14.053734 13.154542 9.015673 9.904746 40 H 2.673985 13.224194 11.203532 8.584182 8.006976 41 H 4.600515 10.744675 8.888641 6.237871 6.164598 42 H 11.052873 5.194039 2.567933 4.798251 6.240313 43 H 11.330549 4.807519 3.518188 4.757832 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560005 0.000000 38 H 6.614227 2.249152 0.000000 39 H 8.328830 4.697408 2.460373 0.000000 40 H 6.550587 6.333409 4.958905 4.301268 0.000000 41 H 4.134826 4.787080 4.295933 4.958191 2.483075 42 H 2.486735 7.484862 8.832312 10.686539 8.928398 43 H 3.237847 6.969143 8.527009 10.582965 9.506585 41 42 43 41 H 0.000000 42 H 6.577340 0.000000 43 H 7.126972 1.780559 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): 0.3272152 0.0637435 0.0618388 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 2865.8961913452 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000036 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2077 302. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3418 2676. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000068 -0.000000041 -0.000001078 2 9 -0.000000222 0.000001451 0.000000333 3 9 -0.000000250 0.000001280 0.000000885 4 8 -0.000000162 0.000000679 -0.000000843 5 1 -0.000000259 0.000001417 -0.000001061 6 7 -0.000000364 0.000002606 -0.000000309 7 7 -0.000000259 0.000002019 -0.000000635 8 7 -0.000000240 0.000001515 -0.000000599 9 7 0.000000107 -0.000000596 0.000000041 10 7 0.000000446 -0.000003901 0.000001051 11 6 -0.000000182 0.000002920 -0.000000894 12 6 -0.000000276 0.000002166 0.000000100 13 6 -0.000000089 0.000001041 -0.000000283 14 6 0.000000019 0.000001052 -0.000000377 15 6 -0.000000408 0.000000946 0.000000229 16 6 0.000000005 0.000001022 0.000000003 17 6 -0.000000022 0.000001468 0.000000464 18 6 -0.000000308 0.000001332 0.000001067 19 6 -0.000000052 0.000001074 0.000001306 20 6 0.000000273 0.000001298 0.000000715 21 6 -0.000000031 0.000000194 0.000000073 22 6 -0.000000028 -0.000000381 -0.000000466 23 6 0.000000015 -0.000000982 -0.000000750 24 6 0.000000122 -0.000001135 -0.000000477 25 6 0.000000191 -0.000001688 -0.000000055 26 6 0.000000154 -0.000002243 -0.000000230 27 6 0.000000303 -0.000002630 -0.000000124 28 6 0.000000299 -0.000002784 0.000000595 29 6 0.000000228 -0.000002500 0.000000976 30 6 0.000000255 -0.000001730 0.000000573 31 6 0.000000543 -0.000003571 0.000000346 32 1 -0.000000393 0.000002968 -0.000000955 33 1 -0.000000192 0.000001948 0.000000337 34 1 -0.000000152 0.000001074 -0.000000443 35 1 -0.000000032 0.000001149 0.000001479 36 1 0.000000014 0.000000062 0.000000210 37 1 0.000000061 -0.000001095 -0.000001273 38 1 0.000000181 -0.000002055 -0.000000904 39 1 0.000000323 -0.000003051 -0.000000444 40 1 0.000000348 -0.000002562 0.000001251 41 1 0.000000213 -0.000001523 0.000000810 42 1 -0.000000091 0.000000914 0.000000058 43 1 -0.000000158 0.000000871 -0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003901 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000062 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 165 DE= 1.82D-12 DEPred=-5.32D-11 R=-3.42D-02 Trust test=-3.42D-02 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-4.62617364D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.71781 0.28219 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 -0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 0.00000 -0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 -0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 -0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 0.00000 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D109 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.079039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618134 5.312587 7.284433 2 9 0 -1.113999 7.942121 3.832624 3 9 0 3.890591 9.618381 3.870321 4 8 0 3.106226 5.627730 4.901544 5 1 0 3.255440 5.388008 3.965265 6 7 0 5.272904 7.439834 0.955620 7 7 0 4.363250 6.039331 2.465097 8 7 0 4.956402 7.080646 3.087588 9 7 0 2.048750 7.544108 8.478211 10 7 0 -0.372934 9.400897 15.457659 11 6 0 4.576203 6.301032 1.187999 12 6 0 5.490151 7.904711 2.173830 13 6 0 4.935429 7.172743 4.539296 14 6 0 3.532500 6.929902 5.061230 15 6 0 2.417083 8.010126 4.922025 16 6 0 1.059373 7.519465 4.584770 17 6 0 0.115831 8.375075 4.148255 18 6 0 0.349399 9.805985 4.257559 19 6 0 1.638403 10.186026 4.202716 20 6 0 2.662345 9.349264 4.360355 21 6 0 3.065470 7.582007 6.293760 22 6 0 2.282571 6.923120 7.359868 23 6 0 0.985120 5.532052 8.862343 24 6 0 1.313420 6.768399 9.347573 25 6 0 0.950694 7.317984 10.667573 26 6 0 0.329350 6.523598 11.640416 27 6 0 -0.014673 7.054612 12.873213 28 6 0 0.265965 8.398118 13.149936 29 6 0 0.891203 9.200908 12.189867 30 6 0 1.229517 8.659361 10.958753 31 6 0 -0.087940 8.953644 14.428296 32 1 0 4.216062 5.648212 0.406195 33 1 0 6.011131 8.812962 2.439975 34 1 0 0.827467 6.468510 4.705283 35 1 0 -0.477390 10.443499 4.565410 36 1 0 3.693269 8.374095 6.689692 37 1 0 0.411239 4.748234 9.334514 38 1 0 0.117344 5.478765 11.441316 39 1 0 -0.494753 6.436563 13.623378 40 1 0 1.106762 10.240140 12.411416 41 1 0 1.713437 9.271409 10.207065 42 1 0 5.320188 8.149267 4.822488 43 1 0 5.578067 6.392568 4.956272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127766 0.000000 3 F 5.946434 5.277991 0.000000 4 O 2.826993 4.930446 4.195706 0.000000 5 H 3.701801 5.062913 4.278842 0.977932 0.000000 6 N 7.611596 7.022961 3.892601 4.852683 4.163906 7 N 5.593729 5.957432 3.873973 2.772327 1.975340 8 N 5.646554 6.176325 2.861595 2.970616 2.555116 9 N 2.567143 5.634081 5.378442 4.193245 5.145051 10 N 9.353088 11.739619 12.348739 11.737670 12.702106 11 C 6.847897 6.485801 4.320847 4.050258 3.207996 12 C 6.915915 6.809391 2.893673 4.278805 3.812738 13 C 4.690458 6.138967 2.742328 2.421626 2.517371 14 C 3.350094 4.911620 2.962164 1.379442 1.911895 15 C 3.673691 3.695939 2.421527 2.480151 2.914402 16 C 3.531388 2.338355 3.596065 2.805105 3.122437 17 C 4.633719 1.341475 3.983951 4.130110 4.337419 18 C 5.564376 2.407507 3.567238 5.047041 5.296134 19 C 5.766090 3.570405 2.346286 4.839517 5.068745 20 C 5.092678 4.064397 1.349498 3.786784 4.024849 21 C 2.868183 4.863623 3.271193 2.399817 3.204935 22 C 1.743841 5.001650 4.693304 2.898241 3.850504 23 C 1.714256 5.959262 7.075318 4.494015 5.399673 24 C 2.543381 6.138783 6.690628 4.927722 5.886099 25 C 3.989076 7.167219 7.754834 6.383601 7.345583 26 C 4.701287 8.065797 9.090352 7.343433 8.292135 27 C 6.077431 9.150324 10.142783 8.678911 9.634456 28 C 6.764096 9.429981 10.036843 9.153038 10.117110 29 C 6.301646 8.686132 8.853556 8.413891 9.368666 30 C 4.985233 7.535795 7.631965 7.028698 7.982167 31 C 8.197729 10.693187 11.302275 10.584110 11.548462 32 H 7.360165 6.738842 5.279047 4.630369 3.695603 33 H 7.417535 7.311998 2.681657 4.964222 4.653027 34 H 2.934847 2.588891 4.472312 2.436836 2.758652 35 H 6.173375 2.683120 4.499247 6.012230 6.312859 36 H 3.746029 5.608856 3.088048 3.329356 4.065823 37 H 2.444979 6.542023 8.104420 5.261909 6.109634 38 H 4.422632 8.091757 9.417738 7.191956 8.108467 39 H 6.775681 9.925172 11.156941 9.470568 10.413576 40 H 7.129393 9.154690 9.004809 9.037165 9.974842 41 H 4.921700 7.098937 6.709300 6.585196 7.511235 42 H 5.273815 6.513180 2.260237 3.356490 3.552825 43 H 4.718873 6.960420 3.799044 2.588044 2.717689 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616555 6.142317 0.000000 10 N 15.685356 14.231593 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088249 7.815398 15.418376 12 C 1.321871 2.198724 1.341240 7.191558 14.597071 13 C 3.609427 2.431936 1.454778 4.897538 12.343178 14 C 4.488326 2.867607 2.438337 3.775516 11.377345 15 C 4.920703 3.702444 3.267604 3.605454 10.987176 16 C 5.561557 4.195166 4.197732 4.017257 11.127040 17 C 6.137019 5.131207 5.121688 4.814062 11.366346 18 C 6.382975 5.788921 5.479122 5.081121 11.230678 19 C 5.594176 5.257299 4.679318 5.042615 11.460177 20 C 4.696080 4.176212 3.468323 4.537821 11.505031 21 C 5.778297 4.326978 3.755866 2.409768 9.955302 22 C 7.086853 5.391576 5.042477 1.300380 8.874982 23 C 9.194617 7.252161 7.177536 2.308080 7.765982 24 C 9.303398 7.563165 7.249568 1.377761 6.863453 25 C 10.631010 8.975583 8.576608 2.459708 5.388455 26 C 11.808602 10.034607 9.740163 3.741299 4.831501 27 C 13.043615 11.336925 10.975915 4.879893 3.508955 28 C 13.217001 11.684066 11.179749 5.072738 2.596025 29 C 12.186426 10.799158 10.191802 4.226262 3.509488 30 C 10.858125 9.424809 8.850833 2.840426 4.833000 31 C 14.578864 13.092916 12.552497 6.477326 1.157949 32 H 2.151439 2.100884 3.128871 8.570245 16.176777 33 H 2.152619 3.226326 2.129031 7.332855 14.510757 34 H 5.896215 4.207658 4.476578 4.108945 11.209525 35 H 7.424182 6.873122 6.558875 5.486152 10.942533 36 H 6.020604 4.873110 4.030344 2.567513 9.719341 37 H 10.054171 8.029583 8.069866 3.351359 7.730143 38 H 11.848014 9.945575 9.786077 4.095847 5.635113 39 H 13.955090 12.176421 11.879934 5.845410 3.488080 40 H 12.507347 11.277445 10.570521 4.860662 3.489044 41 H 10.080362 8.798062 8.124236 2.466767 5.651412 42 H 3.931692 3.305276 2.069823 4.942958 12.127864 43 H 4.146698 2.794013 2.086121 5.117244 12.439598 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060383 3.622117 1.516442 0.000000 15 C 4.639585 4.124008 2.681373 1.558979 0.000000 16 C 5.038922 5.058937 3.891799 2.586689 1.482521 17 C 5.741053 5.744816 4.982674 3.820428 2.455131 18 C 6.290689 5.863796 5.295755 4.364616 2.818146 19 C 5.728208 4.914951 4.479235 3.863547 2.420391 20 C 4.797751 3.855401 3.152171 2.664903 1.472724 21 C 5.476495 4.791351 2.596611 1.470540 1.576498 22 C 6.613601 6.176333 3.880154 2.616507 2.672593 23 C 8.507806 8.406011 6.081574 4.784515 4.870059 24 C 8.800161 8.378477 6.033404 4.829403 4.727095 25 C 10.200040 9.648554 7.311291 6.184449 5.969981 26 C 11.284428 10.870032 8.489007 7.328775 7.190631 27 C 12.577291 12.062444 9.693896 8.580505 8.369458 28 C 12.886577 12.165956 9.871604 8.846077 8.513305 29 C 11.959498 11.097362 8.888219 7.934190 7.521156 30 C 10.593849 9.792720 7.559976 6.563195 6.186590 31 C 14.286219 13.505085 11.233796 10.244269 9.875958 32 H 1.080321 3.136817 4.463654 4.876406 5.404413 33 H 3.152182 1.080358 2.873083 4.069460 4.440980 34 H 5.143186 5.496504 4.171193 2.767089 2.224958 35 H 7.355661 6.912066 6.324330 5.354476 3.798217 36 H 5.945232 4.882839 2.758697 2.182528 2.210378 37 H 9.280292 9.329207 7.024290 5.723889 5.842380 38 H 11.211069 10.983560 8.586116 7.380691 7.361912 39 H 13.430250 13.002565 10.608930 9.474837 9.309589 40 H 12.390265 11.378774 9.275661 8.418261 7.923438 41 H 9.917768 8.981331 6.849031 5.938961 5.478832 42 H 4.144755 2.665349 1.087123 2.177080 2.908141 43 H 3.900255 3.168010 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346434 0.000000 18 C 2.416465 1.453961 0.000000 19 C 2.755320 2.366587 1.344980 0.000000 20 C 2.442958 2.734732 2.359847 1.331720 0.000000 21 C 2.636092 3.732628 4.058231 3.631790 2.650238 22 C 3.090795 4.137317 4.655361 4.585752 3.876530 23 C 4.717303 5.573245 6.314640 6.618034 6.136129 24 C 4.828347 5.572121 6.005374 6.185090 5.775189 25 C 6.087109 6.657022 6.902173 7.105841 6.843745 26 C 7.162878 7.720494 8.079669 8.393234 8.150248 27 C 8.370660 8.825278 9.051635 9.365678 9.214152 28 C 8.646595 9.002962 9.003524 9.226752 9.159916 29 C 7.790573 8.121005 7.973781 8.082286 8.028711 30 C 6.477343 6.906807 6.855316 6.938438 6.787327 31 C 10.013401 10.298325 10.215755 10.443252 10.444329 32 H 5.561184 6.184714 6.860843 6.453655 5.634466 33 H 5.549162 6.153416 6.028675 4.910531 3.897416 34 H 1.082964 2.109905 3.401139 3.837984 3.432856 35 H 3.303330 2.191873 1.088474 2.162041 3.331266 36 H 3.478290 4.388275 4.375734 3.700083 2.727557 37 H 5.537136 6.335497 7.166599 7.576996 7.139973 38 H 7.215546 7.847124 8.389580 8.767512 8.461549 39 H 9.234957 9.690645 9.989203 10.361356 10.210519 40 H 8.286176 8.528788 8.200456 8.226076 8.248216 41 H 5.925142 6.329687 6.127234 6.074073 5.923723 42 H 4.313666 5.252705 5.269973 4.253005 2.952574 43 H 4.671885 5.866792 6.283199 5.520790 4.195069 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098632 4.722052 3.021736 2.507080 1.401264 27 C 7.283861 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489403 5.518433 4.953962 3.764838 2.422049 30 C 5.127726 4.132242 3.772894 2.485695 1.400650 31 C 8.831538 7.726902 6.621071 5.705511 4.230506 32 H 6.302923 7.329212 9.053116 9.467227 10.897093 33 H 5.004381 6.455929 8.790448 8.600212 9.774270 34 H 2.961720 3.061180 4.264147 4.677279 6.023760 35 H 4.871056 5.274414 6.687666 6.291458 7.003189 36 H 1.085495 2.131792 4.486835 3.912323 4.945768 37 H 4.931673 3.482992 1.080118 2.212502 2.944770 38 H 6.293839 4.840722 2.721577 2.734505 2.162378 39 H 8.228641 6.868903 5.067112 4.654258 3.406319 40 H 6.951829 6.156564 5.897187 4.634958 3.406515 41 H 4.471692 3.734287 4.039989 2.676528 2.147024 42 H 2.751396 4.143532 6.477890 6.199789 7.344966 43 H 3.084929 4.113279 6.090406 6.132862 7.408639 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721764 2.455600 1.438076 2.455693 3.722906 32 H 11.919754 13.240227 13.622341 12.748774 11.372904 33 H 11.053142 12.175983 12.160687 11.019281 9.770210 34 H 6.953217 8.232119 8.680486 7.968002 6.638325 35 H 8.128478 8.984333 8.856086 7.845344 6.853576 36 H 6.264979 7.329788 7.313122 6.227930 4.937239 37 H 2.911323 4.245370 5.282064 5.311281 4.313310 38 H 1.084556 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393863 2.147683 1.083428 42 H 8.604383 9.719731 9.744409 8.660261 7.392397 43 H 8.499646 9.715709 9.968792 9.065228 7.751001 31 32 33 34 35 31 C 0.000000 32 H 15.035612 0.000000 33 H 13.451331 4.168234 0.000000 34 H 10.077244 5.535126 6.123598 0.000000 35 H 9.982377 7.894450 7.019761 4.186019 0.000000 36 H 8.632463 6.869213 4.860575 3.972651 5.117558 37 H 6.624293 9.746872 9.768085 4.956044 7.481314 38 H 4.586826 11.772940 11.264003 6.845291 8.501787 39 H 2.673777 14.053726 13.154555 9.015637 9.904677 40 H 2.673985 13.224178 11.203540 8.584153 8.006916 41 H 4.600514 10.744661 8.888647 6.237851 6.164559 42 H 11.052892 5.194036 2.567930 4.798252 6.240313 43 H 11.330578 4.807527 3.518181 4.757832 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614236 2.249148 0.000000 39 H 8.328840 4.697407 2.460373 0.000000 40 H 6.550593 6.333412 4.958905 4.301268 0.000000 41 H 4.134830 4.787084 4.295933 4.958191 2.483075 42 H 2.486738 7.484864 8.832330 10.686560 8.928412 43 H 3.237848 6.969143 8.527036 10.582997 9.506606 41 42 43 41 H 0.000000 42 H 6.577349 0.000000 43 H 7.126985 1.780558 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): 0.3272168 0.0637437 0.0618389 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 2865.8974530463 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000046 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1191 247. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1794 1302. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 Conv=0.75D-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 -0.000000361 -0.000000991 2 9 -0.000000026 0.000001545 0.000000338 3 9 0.000000037 0.000001525 0.000000837 4 8 -0.000000059 0.000001137 -0.000001262 5 1 -0.000000154 0.000001253 -0.000001048 6 7 -0.000000243 0.000002829 -0.000000219 7 7 -0.000000174 0.000002128 -0.000001112 8 7 -0.000000320 0.000002001 -0.000000013 9 7 0.000000003 -0.000000934 0.000000034 10 7 0.000000544 -0.000003933 0.000000904 11 6 -0.000000531 0.000002091 -0.000000548 12 6 -0.000000119 0.000001998 -0.000000039 13 6 -0.000000152 0.000001040 -0.000000414 14 6 -0.000000214 0.000000768 -0.000000389 15 6 0.000000203 0.000000730 0.000000011 16 6 -0.000000256 0.000001266 0.000000084 17 6 -0.000000302 0.000001107 0.000000457 18 6 0.000000250 0.000001145 0.000001216 19 6 -0.000000059 0.000001527 0.000001075 20 6 -0.000000577 0.000001049 0.000000896 21 6 -0.000000014 0.000000371 -0.000000067 22 6 0.000000062 -0.000000057 -0.000000149 23 6 0.000000164 -0.000000615 -0.000001077 24 6 0.000000082 -0.000001078 -0.000000083 25 6 0.000000191 -0.000001734 -0.000000094 26 6 0.000000419 -0.000001998 -0.000000722 27 6 0.000000304 -0.000002801 -0.000000109 28 6 0.000000388 -0.000002981 0.000000319 29 6 0.000000392 -0.000002323 0.000000630 30 6 0.000000128 -0.000002182 0.000000437 31 6 0.000000214 -0.000003278 0.000001268 32 1 -0.000000338 0.000002974 -0.000001111 33 1 -0.000000267 0.000002090 0.000000423 34 1 -0.000000138 0.000001004 -0.000000466 35 1 -0.000000116 0.000001169 0.000001449 36 1 -0.000000013 0.000000131 0.000000386 37 1 0.000000045 -0.000001081 -0.000001181 38 1 0.000000193 -0.000002083 -0.000000842 39 1 0.000000315 -0.000003073 -0.000000334 40 1 0.000000322 -0.000002496 0.000001337 41 1 0.000000196 -0.000001512 0.000000785 42 1 -0.000000118 0.000000879 0.000000159 43 1 -0.000000067 0.000000763 -0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003933 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000492 RMS 0.000000101 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 166 DE= -2.23D-11 DEPred=-1.08D-11 R= 2.07D+00 Trust test= 2.07D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.52408713D-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: 0.25258 0.74742 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 -0.00000 2.74913 R13 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D109 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 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 0.000016 0.000004 NO Predicted change in Energy=-2.525397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618106 5.312598 7.284424 2 9 0 -1.114000 7.942123 3.832598 3 9 0 3.890591 9.618385 3.870324 4 8 0 3.106218 5.627734 4.901543 5 1 0 3.255443 5.388008 3.965266 6 7 0 5.272920 7.439825 0.955629 7 7 0 4.363263 6.039324 2.465106 8 7 0 4.956405 7.080646 3.087596 9 7 0 2.048741 7.544111 8.478210 10 7 0 -0.372904 9.400884 15.457676 11 6 0 4.576224 6.301021 1.188008 12 6 0 5.490157 7.904709 2.173838 13 6 0 4.935425 7.172745 4.539304 14 6 0 3.532492 6.929905 5.061230 15 6 0 2.417077 8.010129 4.922018 16 6 0 1.059368 7.519468 4.584757 17 6 0 0.115829 8.375077 4.148236 18 6 0 0.349396 9.805987 4.257538 19 6 0 1.638400 10.186030 4.202702 20 6 0 2.662340 9.349267 4.360349 21 6 0 3.065456 7.582012 6.293757 22 6 0 2.282555 6.923126 7.359864 23 6 0 0.985097 5.532062 8.862336 24 6 0 1.313409 6.768403 9.347571 25 6 0 0.950692 7.317984 10.667575 26 6 0 0.329364 6.523593 11.640423 27 6 0 -0.014652 7.054604 12.873224 28 6 0 0.265979 8.398111 13.149946 29 6 0 0.891203 9.200906 12.189871 30 6 0 1.229509 8.659363 10.958753 31 6 0 -0.087917 8.953634 14.428310 32 1 0 4.216092 5.648196 0.406204 33 1 0 6.011129 8.812965 2.439983 34 1 0 0.827462 6.468512 4.705270 35 1 0 -0.477395 10.443501 4.565383 36 1 0 3.693254 8.374101 6.689691 37 1 0 0.411211 4.748247 9.334506 38 1 0 0.117364 5.478759 11.441325 39 1 0 -0.494720 6.436551 13.623394 40 1 0 1.106757 10.240140 12.411419 41 1 0 1.713418 9.271415 10.207061 42 1 0 5.320182 8.149269 4.822497 43 1 0 5.578060 6.392571 4.956284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127758 0.000000 3 F 5.946432 5.277992 0.000000 4 O 2.826996 4.930444 4.195706 0.000000 5 H 3.701806 5.062918 4.278845 0.977932 0.000000 6 N 7.611596 7.022962 3.892609 4.852681 4.163903 7 N 5.593732 5.957440 3.873982 2.772326 1.975338 8 N 5.646556 6.176325 2.861598 2.970614 2.555113 9 N 2.567143 5.634097 5.378441 4.193245 5.145053 10 N 9.353089 11.739661 12.348742 11.737671 12.702109 11 C 6.847899 6.485809 4.320858 4.050256 3.207993 12 C 6.915916 6.809388 2.893676 4.278803 3.812735 13 C 4.690461 6.138967 2.742329 2.421626 2.517368 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673688 3.695939 2.421526 2.480150 2.914405 16 C 3.531383 2.338355 3.596066 2.805104 3.122441 17 C 4.633712 1.341475 3.983952 4.130108 4.337423 18 C 5.564369 2.407507 3.567238 5.047039 5.296137 19 C 5.766087 3.570406 2.346286 4.839518 5.068750 20 C 5.092674 4.064397 1.349499 3.786783 4.024852 21 C 2.868184 4.863623 3.271190 2.399817 3.204936 22 C 1.743842 5.001654 4.693302 2.898242 3.850506 23 C 1.714255 5.959267 7.075317 4.494017 5.399677 24 C 2.543381 6.138799 6.690627 4.927723 5.886102 25 C 3.989076 7.167245 7.754834 6.383601 7.345586 26 C 4.701287 8.065832 9.090353 7.343432 8.292137 27 C 6.077431 9.150364 10.142785 8.678910 9.634458 28 C 6.764096 9.430018 10.036845 9.153038 10.117112 29 C 6.301646 8.686160 8.853557 8.413892 9.368669 30 C 4.985232 7.535818 7.631966 7.028699 7.982170 31 C 8.197729 10.693227 11.302278 10.584111 11.548465 32 H 7.360167 6.738855 5.279061 4.630368 3.695601 33 H 7.417534 7.311990 2.681653 4.964220 4.653023 34 H 2.934841 2.588891 4.472313 2.436835 2.758657 35 H 6.173368 2.683119 4.499247 6.012229 6.312862 36 H 3.746030 5.608856 3.088043 3.329357 4.065824 37 H 2.444980 6.542026 8.104419 5.261912 6.109639 38 H 4.422632 8.091795 9.417739 7.191954 8.108467 39 H 6.775681 9.925217 11.156943 9.470566 10.413578 40 H 7.129392 9.154715 9.004810 9.037167 9.974846 41 H 4.921699 7.098949 6.709300 6.585198 7.511238 42 H 5.273817 6.513179 2.260236 3.356490 3.552824 43 H 4.718878 6.960420 3.799045 2.588045 2.717685 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616557 6.142315 0.000000 10 N 15.685358 14.231594 13.667624 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815401 15.418380 12 C 1.321871 2.198724 1.341240 7.191556 14.597068 13 C 3.609427 2.431936 1.454778 4.897533 12.343168 14 C 4.488326 2.867608 2.438336 3.775516 11.377344 15 C 4.920704 3.702450 3.267604 3.605460 10.987187 16 C 5.561559 4.195173 4.197733 4.017268 11.127062 17 C 6.137021 5.131215 5.121688 4.814076 11.366380 18 C 6.382978 5.788928 5.479122 5.081135 11.230714 19 C 5.594181 5.257308 4.679319 5.042627 11.460203 20 C 4.696085 4.176220 3.468325 4.537827 11.505045 21 C 5.778298 4.326980 3.755865 2.409768 9.955302 22 C 7.086854 5.391578 5.042476 1.300380 8.874982 23 C 9.194618 7.252163 7.177536 2.308080 7.765982 24 C 9.303399 7.563167 7.249566 1.377761 6.863454 25 C 10.631011 8.975584 8.576605 2.459708 5.388455 26 C 11.808601 10.034606 9.740158 3.741298 4.831502 27 C 13.043614 11.336924 10.975910 4.879893 3.508956 28 C 13.217002 11.684067 11.179745 5.072738 2.596025 29 C 12.186429 10.799161 10.191800 4.226262 3.509488 30 C 10.858128 9.424811 8.850832 2.840427 4.833000 31 C 14.578866 13.092917 12.552493 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570250 16.176785 33 H 2.152620 3.226325 2.129031 7.332850 14.510750 34 H 5.896215 4.207663 4.476578 4.108955 11.209546 35 H 7.424185 6.873130 6.558875 5.486168 10.942579 36 H 6.020605 4.873112 4.030343 2.567510 9.719336 37 H 10.054173 8.029586 8.069867 3.351359 7.730142 38 H 11.848011 9.945573 9.786070 4.095846 5.635114 39 H 13.955089 12.176419 11.879927 5.845409 3.488081 40 H 12.507350 11.277449 10.570519 4.860663 3.489044 41 H 10.080366 8.798066 8.124237 2.466768 5.651412 42 H 3.931693 3.305277 2.069824 4.942953 12.127853 43 H 4.146696 2.794008 2.086120 5.117236 12.439581 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060384 3.622116 1.516442 0.000000 15 C 4.639591 4.124006 2.681373 1.558979 0.000000 16 C 5.038928 5.058936 3.891799 2.586688 1.482521 17 C 5.741061 5.744814 4.982674 3.820428 2.455131 18 C 6.290697 5.863794 5.295754 4.364615 2.818145 19 C 5.728218 4.914951 4.479237 3.863548 2.420392 20 C 4.797760 3.855402 3.152172 2.664904 1.472724 21 C 5.476498 4.791350 2.596610 1.470540 1.576498 22 C 6.613603 6.176333 3.880153 2.616507 2.672595 23 C 8.507808 8.406011 6.081573 4.784516 4.870060 24 C 8.800164 8.378476 6.033400 4.829403 4.727101 25 C 10.200043 9.648552 7.311285 6.184448 5.969989 26 C 11.284429 10.870028 8.488998 7.328772 7.190640 27 C 12.577293 12.062440 9.693886 8.580503 8.369468 28 C 12.886581 12.165954 9.871595 8.846076 8.513316 29 C 11.959503 11.097361 8.888214 7.934190 7.521165 30 C 10.593854 9.792720 7.559972 6.563195 6.186598 31 C 14.286223 13.505082 11.233787 10.244268 9.875970 32 H 1.080321 3.136817 4.463654 4.876408 5.404421 33 H 3.152182 1.080358 2.873084 4.069458 4.440974 34 H 5.143190 5.496502 4.171192 2.767089 2.224958 35 H 7.355669 6.912064 6.324330 5.354476 3.798217 36 H 5.945234 4.882839 2.758697 2.182528 2.210378 37 H 9.280294 9.329207 7.024290 5.723890 5.842382 38 H 11.211069 10.983554 8.586105 7.380687 7.361921 39 H 13.430252 13.002560 10.608918 9.474834 9.309600 40 H 12.390271 11.378774 9.275657 8.418261 7.923447 41 H 9.917773 8.981332 6.849030 5.938963 5.478837 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900251 3.168011 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631792 2.650238 22 C 3.090798 4.137320 4.655364 4.585755 3.876531 23 C 4.717307 5.573249 6.314643 6.618037 6.136130 24 C 4.828357 5.572135 6.005387 6.185101 5.775194 25 C 6.087124 6.657043 6.902194 7.105858 6.843752 26 C 7.162897 7.720522 8.079697 8.393255 8.150257 27 C 8.370681 8.825309 9.051667 9.365701 9.214163 28 C 8.646615 9.002992 9.003554 9.226775 9.159927 29 C 7.790589 8.121028 7.973806 8.082305 8.028721 30 C 6.477356 6.906826 6.855336 6.938453 6.787335 31 C 10.013423 10.298357 10.215789 10.443277 10.444342 32 H 5.561194 6.184727 6.860855 6.453668 5.634477 33 H 5.549156 6.153408 6.028666 4.910523 3.897411 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388276 4.375734 3.700085 2.727557 37 H 5.537137 6.335499 7.166600 7.576998 7.139973 38 H 7.215566 7.847154 8.389609 8.767533 8.461559 39 H 9.234980 9.690680 9.989239 10.361382 10.210531 40 H 8.286190 8.528810 8.200479 8.226093 8.248226 41 H 5.925150 6.329698 6.127247 6.074083 5.923729 42 H 4.313665 5.252705 5.269972 4.253006 2.952575 43 H 4.671885 5.866792 6.283199 5.520792 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098631 4.722051 3.021736 2.507079 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127727 4.132242 3.772893 2.485695 1.400650 31 C 8.831538 7.726902 6.621071 5.705511 4.230507 32 H 6.302927 7.329216 9.053120 9.467232 10.897099 33 H 5.004379 6.455927 8.790446 8.600208 9.774265 34 H 2.961721 3.061183 4.264151 4.677290 6.023775 35 H 4.871057 5.274418 6.687670 6.291474 7.003216 36 H 1.085495 2.131791 4.486835 3.912321 4.945764 37 H 4.931673 3.482993 1.080118 2.212502 2.944769 38 H 6.293837 4.840720 2.721579 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951830 6.156565 5.897186 4.634958 3.406515 41 H 4.471694 3.734288 4.039988 2.676528 2.147024 42 H 2.751395 4.143530 6.477888 6.199784 7.344958 43 H 3.084929 4.113277 6.090405 6.132855 7.408628 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919759 13.240233 13.622349 12.748782 11.372911 33 H 11.053134 12.175975 12.160681 11.019277 9.770206 34 H 6.953236 8.232140 8.680505 7.968017 6.638337 35 H 8.128514 8.984374 8.856125 7.845376 6.853601 36 H 6.264973 7.329783 7.313117 6.227927 4.937237 37 H 2.911324 4.245370 5.282063 5.311279 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604372 9.719720 9.744399 8.660254 7.392391 43 H 8.499630 9.715691 9.968777 9.065218 7.750993 31 32 33 34 35 31 C 0.000000 32 H 15.035620 0.000000 33 H 13.451325 4.168234 0.000000 34 H 10.077264 5.535134 6.123592 0.000000 35 H 9.982421 7.894463 7.019752 4.186019 0.000000 36 H 8.632458 6.869216 4.860572 3.972651 5.117560 37 H 6.624293 9.746876 9.768083 4.956047 7.481315 38 H 4.586826 11.772943 11.263994 6.845312 8.501823 39 H 2.673777 14.053731 13.154546 9.015660 9.904722 40 H 2.673985 13.224187 11.203537 8.584167 8.006946 41 H 4.600514 10.744668 8.888645 6.237859 6.164575 42 H 11.052881 5.194037 2.567931 4.798252 6.240314 43 H 11.330562 4.807523 3.518185 4.757832 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614229 2.249152 0.000000 39 H 8.328833 4.697408 2.460373 0.000000 40 H 6.550591 6.333410 4.958905 4.301268 0.000000 41 H 4.134830 4.787081 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832318 10.686547 8.928406 43 H 3.237848 6.969143 8.527017 10.582977 9.506597 41 42 43 41 H 0.000000 42 H 6.577347 0.000000 43 H 7.126982 1.780559 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): 0.3272160 0.0637436 0.0618388 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 2865.8967727765 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000029 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2127 1820. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2494 1723. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 Conv=0.24D-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 -0.000000181 -0.000000992 2 9 -0.000000097 0.000001513 0.000000357 3 9 -0.000000165 0.000001374 0.000000869 4 8 -0.000000117 0.000000906 -0.000001023 5 1 -0.000000215 0.000001346 -0.000001061 6 7 -0.000000347 0.000002701 -0.000000185 7 7 -0.000000267 0.000002041 -0.000000836 8 7 -0.000000199 0.000001782 -0.000000326 9 7 0.000000065 -0.000000724 -0.000000089 10 7 0.000000461 -0.000003915 0.000000940 11 6 -0.000000340 0.000002593 -0.000000776 12 6 -0.000000191 0.000002050 -0.000000035 13 6 -0.000000097 0.000001033 -0.000000373 14 6 -0.000000122 0.000000820 -0.000000360 15 6 -0.000000021 0.000000907 0.000000192 16 6 -0.000000179 0.000001123 -0.000000002 17 6 -0.000000195 0.000001316 0.000000434 18 6 -0.000000043 0.000001267 0.000001145 19 6 -0.000000127 0.000001266 0.000001236 20 6 -0.000000047 0.000001210 0.000000748 21 6 -0.000000047 0.000000289 0.000000003 22 6 0.000000040 -0.000000190 -0.000000289 23 6 0.000000081 -0.000000879 -0.000000933 24 6 0.000000100 -0.000001145 -0.000000328 25 6 0.000000205 -0.000001702 -0.000000070 26 6 0.000000203 -0.000002170 -0.000000379 27 6 0.000000296 -0.000002659 -0.000000121 28 6 0.000000336 -0.000002874 0.000000450 29 6 0.000000286 -0.000002452 0.000000844 30 6 0.000000245 -0.000001849 0.000000555 31 6 0.000000421 -0.000003448 0.000000792 32 1 -0.000000394 0.000002984 -0.000001013 33 1 -0.000000206 0.000002001 0.000000385 34 1 -0.000000140 0.000001025 -0.000000457 35 1 -0.000000050 0.000001133 0.000001468 36 1 -0.000000009 0.000000073 0.000000289 37 1 0.000000063 -0.000001089 -0.000001217 38 1 0.000000191 -0.000002071 -0.000000883 39 1 0.000000314 -0.000003060 -0.000000410 40 1 0.000000339 -0.000002538 0.000001283 41 1 0.000000218 -0.000001530 0.000000792 42 1 -0.000000103 0.000000905 0.000000108 43 1 -0.000000116 0.000000817 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003915 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000028 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 167 DE= -5.46D-12 DEPred=-2.53D-11 R= 2.16D-01 Trust test= 2.16D-01 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.41265018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.75768 0.24232 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 0.00000 2.49797 R9 2.55194 0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 0.00000 2.05436 R20 2.06623 0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 -0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 -0.00000 0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 -0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 -0.00000 0.00000 0.00000 2.51659 R32 2.79248 -0.00000 0.00000 -0.00000 0.00000 2.79248 R33 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58539 -0.00000 0.00000 -0.00000 -0.00000 2.58539 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78759 0.00000 0.00000 -0.00000 -0.00000 2.78759 R37 2.64801 0.00000 0.00000 -0.00000 -0.00000 2.64801 R38 2.64685 0.00000 0.00000 -0.00000 -0.00000 2.64685 R39 2.61856 0.00000 -0.00000 0.00000 0.00000 2.61856 R40 2.04951 0.00000 -0.00000 0.00000 0.00000 2.04951 R41 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 -0.00000 -0.00000 0.00000 0.00000 2.04860 R43 2.64368 -0.00000 -0.00000 0.00000 0.00000 2.64368 R44 2.71757 0.00000 -0.00000 0.00000 0.00000 2.71757 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 0.00000 0.00000 2.04890 R47 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 A1 1.55344 -0.00000 0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 0.00000 -0.00000 0.00000 -0.00000 1.87034 A3 1.79467 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-0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.061191D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618112 5.312595 7.284426 2 9 0 -1.114000 7.942122 3.832604 3 9 0 3.890591 9.618385 3.870326 4 8 0 3.106220 5.627733 4.901542 5 1 0 3.255443 5.388008 3.965264 6 7 0 5.272917 7.439828 0.955627 7 7 0 4.363258 6.039327 2.465103 8 7 0 4.956404 7.080647 3.087594 9 7 0 2.048743 7.544110 8.478210 10 7 0 -0.372912 9.400889 15.457671 11 6 0 4.576218 6.301025 1.188006 12 6 0 5.490157 7.904709 2.173837 13 6 0 4.935426 7.172744 4.539302 14 6 0 3.532494 6.929904 5.061230 15 6 0 2.417078 8.010128 4.922019 16 6 0 1.059369 7.519467 4.584760 17 6 0 0.115829 8.375076 4.148240 18 6 0 0.349397 9.805985 4.257544 19 6 0 1.638401 10.186029 4.202706 20 6 0 2.662341 9.349266 4.360351 21 6 0 3.065459 7.582010 6.293757 22 6 0 2.282558 6.923124 7.359865 23 6 0 0.985102 5.532059 8.862338 24 6 0 1.313412 6.768401 9.347572 25 6 0 0.950693 7.317984 10.667574 26 6 0 0.329361 6.523594 11.640422 27 6 0 -0.014657 7.054607 12.873221 28 6 0 0.265976 8.398113 13.149944 29 6 0 0.891204 9.200907 12.189870 30 6 0 1.229511 8.659363 10.958753 31 6 0 -0.087923 8.953637 14.428306 32 1 0 4.216083 5.648203 0.406201 33 1 0 6.011132 8.812963 2.439982 34 1 0 0.827464 6.468511 4.705272 35 1 0 -0.477394 10.443499 4.565390 36 1 0 3.693257 8.374099 6.689691 37 1 0 0.411218 4.748243 9.334508 38 1 0 0.117359 5.478760 11.441324 39 1 0 -0.494728 6.436555 13.623390 40 1 0 1.106759 10.240141 12.411418 41 1 0 1.713423 9.271413 10.207062 42 1 0 5.320184 8.149267 4.822496 43 1 0 5.578062 6.392569 4.956280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127760 0.000000 3 F 5.946433 5.277992 0.000000 4 O 2.826997 4.930444 4.195706 0.000000 5 H 3.701806 5.062916 4.278845 0.977932 0.000000 6 N 7.611597 7.022963 3.892609 4.852681 4.163903 7 N 5.593732 5.957435 3.873979 2.772326 1.975337 8 N 5.646556 6.176324 2.861598 2.970614 2.555113 9 N 2.567143 5.634093 5.378440 4.193246 5.145054 10 N 9.353089 11.739651 12.348738 11.737672 12.702110 11 C 6.847899 6.485806 4.320857 4.050256 3.207993 12 C 6.915917 6.809390 2.893678 4.278803 3.812735 13 C 4.690461 6.138967 2.742329 2.421625 2.517369 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673690 3.695938 2.421526 2.480150 2.914403 16 C 3.531384 2.338355 3.596066 2.805104 3.122440 17 C 4.633714 1.341475 3.983953 4.130108 4.337421 18 C 5.564370 2.407507 3.567238 5.047039 5.296136 19 C 5.766088 3.570407 2.346286 4.839518 5.068749 20 C 5.092675 4.064397 1.349499 3.786783 4.024852 21 C 2.868184 4.863623 3.271190 2.399817 3.204936 22 C 1.743842 5.001653 4.693302 2.898243 3.850507 23 C 1.714255 5.959266 7.075316 4.494018 5.399678 24 C 2.543381 6.138796 6.690626 4.927724 5.886102 25 C 3.989076 7.167239 7.754833 6.383602 7.345586 26 C 4.701287 8.065824 9.090351 7.343433 8.292138 27 C 6.077431 9.150355 10.142783 8.678912 9.634459 28 C 6.764096 9.430009 10.036842 9.153039 10.117113 29 C 6.301646 8.686154 8.853554 8.413893 9.368669 30 C 4.985232 7.535812 7.631963 7.028700 7.982170 31 C 8.197730 10.693217 11.302275 10.584112 11.548465 32 H 7.360167 6.738849 5.279058 4.630368 3.695601 33 H 7.417536 7.311994 2.681657 4.964220 4.653024 34 H 2.934843 2.588891 4.472314 2.436834 2.758655 35 H 6.173369 2.683119 4.499247 6.012229 6.312861 36 H 3.746030 5.608856 3.088043 3.329357 4.065824 37 H 2.444980 6.542025 8.104419 5.261913 6.109639 38 H 4.422632 8.091787 9.417738 7.191956 8.108469 39 H 6.775681 9.925206 11.156941 9.470568 10.413579 40 H 7.129392 9.154709 9.004807 9.037167 9.974845 41 H 4.921699 7.098947 6.709297 6.585198 7.511238 42 H 5.273817 6.513180 2.260237 3.356490 3.552824 43 H 4.718878 6.960420 3.799045 2.588044 2.717685 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616555 6.142315 0.000000 10 N 15.685358 14.231593 13.667624 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815400 15.418379 12 C 1.321871 2.198724 1.341240 7.191557 14.597068 13 C 3.609427 2.431936 1.454778 4.897534 12.343171 14 C 4.488326 2.867607 2.438336 3.775516 11.377344 15 C 4.920704 3.702446 3.267602 3.605459 10.987185 16 C 5.561559 4.195168 4.197731 4.017266 11.127057 17 C 6.137021 5.131210 5.121687 4.814073 11.366371 18 C 6.382978 5.788923 5.479121 5.081130 11.230703 19 C 5.594180 5.257304 4.679318 5.042624 11.460195 20 C 4.696084 4.176216 3.468324 4.537825 11.505040 21 C 5.778298 4.326979 3.755865 2.409768 9.955302 22 C 7.086854 5.391577 5.042476 1.300380 8.874982 23 C 9.194619 7.252163 7.177536 2.308080 7.765982 24 C 9.303399 7.563166 7.249566 1.377761 6.863454 25 C 10.631011 8.975583 8.576605 2.459708 5.388456 26 C 11.808602 10.034606 9.740159 3.741298 4.831502 27 C 13.043615 11.336924 10.975911 4.879893 3.508956 28 C 13.217002 11.684066 11.179746 5.072738 2.596025 29 C 12.186428 10.799159 10.191800 4.226262 3.509488 30 C 10.858127 9.424810 8.850831 2.840426 4.833000 31 C 14.578865 13.092916 12.552493 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570249 16.176783 33 H 2.152620 3.226325 2.129031 7.332852 14.510752 34 H 5.896215 4.207659 4.476577 4.108954 11.209542 35 H 7.424185 6.873125 6.558873 5.486163 10.942566 36 H 6.020605 4.873111 4.030343 2.567510 9.719337 37 H 10.054174 8.029586 8.069868 3.351359 7.730142 38 H 11.848013 9.945574 9.786072 4.095846 5.635114 39 H 13.955089 12.176420 11.879928 5.845409 3.488081 40 H 12.507349 11.277446 10.570518 4.860662 3.489044 41 H 10.080364 8.798064 8.124235 2.466768 5.651412 42 H 3.931693 3.305277 2.069824 4.942953 12.127855 43 H 4.146696 2.794009 2.086120 5.117239 12.439587 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060384 3.622117 1.516442 0.000000 15 C 4.639588 4.124007 2.681372 1.558979 0.000000 16 C 5.038925 5.058937 3.891799 2.586688 1.482521 17 C 5.741058 5.744816 4.982674 3.820428 2.455131 18 C 6.290694 5.863796 5.295754 4.364615 2.818145 19 C 5.728215 4.914952 4.479237 3.863548 2.420392 20 C 4.797757 3.855403 3.152172 2.664904 1.472724 21 C 5.476497 4.791351 2.596610 1.470540 1.576499 22 C 6.613602 6.176333 3.880153 2.616507 2.672595 23 C 8.507808 8.406012 6.081573 4.784516 4.870060 24 C 8.800163 8.378477 6.033401 4.829403 4.727100 25 C 10.200042 9.648552 7.311286 6.184448 5.969988 26 C 11.284429 10.870029 8.489000 7.328773 7.190638 27 C 12.577292 12.062441 9.693888 8.580503 8.369466 28 C 12.886579 12.165954 9.871597 8.846076 8.513314 29 C 11.959501 11.097361 8.888215 7.934190 7.521163 30 C 10.593852 9.792720 7.559972 6.563195 6.186596 31 C 14.286222 13.505083 11.233789 10.244268 9.875967 32 H 1.080321 3.136817 4.463654 4.876407 5.404417 33 H 3.152183 1.080358 2.873084 4.069459 4.440977 34 H 5.143187 5.496503 4.171192 2.767089 2.224958 35 H 7.355665 6.912066 6.324329 5.354476 3.798217 36 H 5.945234 4.882840 2.758697 2.182528 2.210378 37 H 9.280295 9.329208 7.024291 5.723890 5.842382 38 H 11.211070 10.983556 8.586108 7.380689 7.361920 39 H 13.430252 13.002562 10.608921 9.474835 9.309598 40 H 12.390269 11.378774 9.275657 8.418261 7.923445 41 H 9.917771 8.981331 6.849030 5.938962 5.478836 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900251 3.168010 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631792 2.650238 22 C 3.090797 4.137319 4.655363 4.585755 3.876530 23 C 4.717306 5.573248 6.314641 6.618037 6.136129 24 C 4.828356 5.572132 6.005383 6.185099 5.775192 25 C 6.087121 6.657038 6.902188 7.105854 6.843750 26 C 7.162894 7.720516 8.079690 8.393250 8.150255 27 C 8.370676 8.825302 9.051658 9.365695 9.214160 28 C 8.646610 9.002985 9.003546 9.226769 9.159923 29 C 7.790586 8.121022 7.973799 8.082299 8.028718 30 C 6.477353 6.906822 6.855330 6.938449 6.787332 31 C 10.013418 10.298350 10.215780 10.443270 10.444338 32 H 5.561189 6.184721 6.860850 6.453663 5.634473 33 H 5.549159 6.153412 6.028670 4.910528 3.897414 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375733 3.700084 2.727557 37 H 5.537138 6.335499 7.166599 7.576998 7.139973 38 H 7.215563 7.847147 8.389602 8.767528 8.461556 39 H 9.234975 9.690671 9.989229 10.361375 10.210528 40 H 8.286187 8.528805 8.200473 8.226088 8.248222 41 H 5.925149 6.329695 6.127243 6.074080 5.923726 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283198 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098631 4.722051 3.021736 2.507079 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489403 5.518433 4.953961 3.764837 2.422049 30 C 5.127726 4.132242 3.772893 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302925 7.329215 9.053120 9.467231 10.897097 33 H 5.004380 6.455928 8.790447 8.600210 9.774266 34 H 2.961721 3.061183 4.264151 4.677288 6.023773 35 H 4.871056 5.274416 6.687667 6.291469 7.003209 36 H 1.085495 2.131791 4.486834 3.912321 4.945765 37 H 4.931673 3.482993 1.080118 2.212501 2.944769 38 H 6.293838 4.840721 2.721579 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951830 6.156564 5.897186 4.634958 3.406515 41 H 4.471693 3.734287 4.039988 2.676527 2.147024 42 H 2.751395 4.143530 6.477888 6.199784 7.344959 43 H 3.084929 4.113278 6.090406 6.132857 7.408632 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919758 13.240231 13.622347 12.748780 11.372908 33 H 11.053136 12.175977 12.160682 11.019278 9.770207 34 H 6.953232 8.232136 8.680502 7.968014 6.638335 35 H 8.128504 8.984363 8.856114 7.845367 6.853594 36 H 6.264974 7.329783 7.313118 6.227927 4.937236 37 H 2.911324 4.245370 5.282063 5.311279 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604373 9.719721 9.744400 8.660255 7.392391 43 H 8.499634 9.715697 9.968781 9.065221 7.750995 31 32 33 34 35 31 C 0.000000 32 H 15.035618 0.000000 33 H 13.451326 4.168234 0.000000 34 H 10.077261 5.535130 6.123595 0.000000 35 H 9.982409 7.894457 7.019756 4.186019 0.000000 36 H 8.632459 6.869215 4.860574 3.972651 5.117558 37 H 6.624293 9.746877 9.768085 4.956048 7.481314 38 H 4.586826 11.772943 11.263997 6.845309 8.501813 39 H 2.673777 14.053730 13.154549 9.015656 9.904709 40 H 2.673985 13.224183 11.203537 8.584164 8.006937 41 H 4.600515 10.744665 8.888645 6.237858 6.164570 42 H 11.052883 5.194037 2.567932 4.798252 6.240314 43 H 11.330567 4.807524 3.518183 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614230 2.249151 0.000000 39 H 8.328834 4.697408 2.460373 0.000000 40 H 6.550591 6.333410 4.958905 4.301268 0.000000 41 H 4.134829 4.787082 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832320 10.686549 8.928406 43 H 3.237849 6.969144 8.527023 10.582983 9.506600 41 42 43 41 H 0.000000 42 H 6.577346 0.000000 43 H 7.126983 1.780559 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): 0.3272161 0.0637436 0.0618389 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 2865.8969247914 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000008 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1975. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2662 605. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2826 1360. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 2 cycles NFock= 2 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 -0.000000030 -0.000000107 -0.000001015 2 9 -0.000000060 0.000001514 0.000000352 3 9 -0.000000145 0.000001343 0.000000859 4 8 -0.000000167 0.000000888 -0.000000915 5 1 -0.000000199 0.000001364 -0.000001077 6 7 -0.000000326 0.000002676 -0.000000167 7 7 -0.000000253 0.000001952 -0.000000745 8 7 -0.000000172 0.000001752 -0.000000416 9 7 0.000000175 -0.000000691 -0.000000088 10 7 0.000000498 -0.000003946 0.000000953 11 6 -0.000000246 0.000002709 -0.000000816 12 6 -0.000000311 0.000002127 -0.000000071 13 6 -0.000000113 0.000001041 -0.000000377 14 6 -0.000000083 0.000000750 -0.000000354 15 6 -0.000000053 0.000000965 0.000000259 16 6 -0.000000178 0.000001083 -0.000000007 17 6 -0.000000230 0.000001415 0.000000431 18 6 -0.000000137 0.000001240 0.000001106 19 6 -0.000000164 0.000001248 0.000001263 20 6 0.000000042 0.000001221 0.000000772 21 6 -0.000000069 0.000000258 -0.000000020 22 6 -0.000000007 -0.000000211 -0.000000318 23 6 0.000000029 -0.000000960 -0.000000905 24 6 0.000000094 -0.000001163 -0.000000403 25 6 0.000000184 -0.000001704 -0.000000052 26 6 0.000000165 -0.000002210 -0.000000305 27 6 0.000000314 -0.000002719 -0.000000128 28 6 0.000000348 -0.000002878 0.000000438 29 6 0.000000284 -0.000002433 0.000000822 30 6 0.000000243 -0.000001757 0.000000569 31 6 0.000000400 -0.000003412 0.000000776 32 1 -0.000000371 0.000002962 -0.000000984 33 1 -0.000000211 0.000001982 0.000000368 34 1 -0.000000133 0.000001019 -0.000000443 35 1 -0.000000028 0.000001124 0.000001444 36 1 0.000000005 0.000000068 0.000000267 37 1 0.000000070 -0.000001081 -0.000001233 38 1 0.000000204 -0.000002065 -0.000000881 39 1 0.000000343 -0.000003064 -0.000000402 40 1 0.000000329 -0.000002533 0.000001276 41 1 0.000000191 -0.000001523 0.000000790 42 1 -0.000000096 0.000000916 0.000000097 43 1 -0.000000136 0.000000842 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003946 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000032 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 168 DE= 2.50D-11 DEPred=-2.06D-12 R=-1.21D+01 Trust test=-1.21D+01 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.65672134D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.34089 0.65911 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 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0.00000 0.00000 0.01647 D91 0.00695 -0.00000 -0.00000 0.00000 0.00000 0.00695 D92 -3.12607 0.00000 0.00000 0.00000 0.00000 -3.12607 D93 3.13518 0.00000 0.00000 -0.00000 -0.00000 3.13518 D94 -0.00504 0.00000 0.00000 -0.00000 -0.00000 -0.00504 D95 -0.00548 0.00000 0.00000 -0.00000 -0.00000 -0.00548 D96 3.13748 0.00000 -0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 0.00000 -0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D99 3.12956 -0.00000 -0.00000 -0.00000 -0.00000 3.12956 D100 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14058 0.00000 0.00000 -0.00000 0.00000 -3.14058 D103 3.13611 -0.00000 -0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 0.00000 0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 -0.00000 -0.00000 0.00000 -0.00000 0.00277 D106 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.357186D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618117 5.312593 7.284427 2 9 0 -1.113998 7.942126 3.832609 3 9 0 3.890594 9.618383 3.870327 4 8 0 3.106220 5.627731 4.901542 5 1 0 3.255440 5.388008 3.965264 6 7 0 5.272912 7.439830 0.955625 7 7 0 4.363254 6.039328 2.465101 8 7 0 4.956403 7.080646 3.087592 9 7 0 2.048745 7.544109 8.478210 10 7 0 -0.372920 9.400892 15.457667 11 6 0 4.576212 6.301028 1.188003 12 6 0 5.490155 7.904709 2.173835 13 6 0 4.935427 7.172741 4.539301 14 6 0 3.532496 6.929902 5.061230 15 6 0 2.417081 8.010127 4.922021 16 6 0 1.059371 7.519468 4.584762 17 6 0 0.115832 8.375078 4.148244 18 6 0 0.349400 9.805987 4.257548 19 6 0 1.638405 10.186030 4.202710 20 6 0 2.662345 9.349266 4.360353 21 6 0 3.065463 7.582008 6.293758 22 6 0 2.282561 6.923123 7.359866 23 6 0 0.985106 5.532057 8.862339 24 6 0 1.313413 6.768400 9.347572 25 6 0 0.950693 7.317984 10.667574 26 6 0 0.329365 6.523593 11.640423 27 6 0 -0.014655 7.054606 12.873221 28 6 0 0.265972 8.398115 13.149941 29 6 0 0.891196 9.200909 12.189866 30 6 0 1.229506 8.659364 10.958750 31 6 0 -0.087929 8.953639 14.428303 32 1 0 4.216074 5.648207 0.406199 33 1 0 6.011132 8.812962 2.439981 34 1 0 0.827464 6.468512 4.705274 35 1 0 -0.477390 10.443501 4.565396 36 1 0 3.693261 8.374096 6.689692 37 1 0 0.411221 4.748242 9.334509 38 1 0 0.117368 5.478758 11.441327 39 1 0 -0.494723 6.436553 13.623392 40 1 0 1.106746 10.240144 12.411412 41 1 0 1.713415 9.271415 10.207057 42 1 0 5.320187 8.149264 4.822494 43 1 0 5.578063 6.392565 4.956277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127762 0.000000 3 F 5.946433 5.277992 0.000000 4 O 2.826996 4.930444 4.195706 0.000000 5 H 3.701805 5.062914 4.278845 0.977932 0.000000 6 N 7.611597 7.022959 3.892606 4.852681 4.163904 7 N 5.593731 5.957433 3.873978 2.772326 1.975338 8 N 5.646556 6.176323 2.861597 2.970614 2.555114 9 N 2.567143 5.634091 5.378440 4.193246 5.145053 10 N 9.353089 11.739642 12.348737 11.737672 12.702109 11 C 6.847899 6.485802 4.320854 4.050256 3.207994 12 C 6.915917 6.809388 2.893676 4.278803 3.812736 13 C 4.690460 6.138966 2.742329 2.421626 2.517369 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673690 3.695939 2.421526 2.480150 2.914403 16 C 3.531386 2.338355 3.596066 2.805104 3.122438 17 C 4.633716 1.341475 3.983952 4.130109 4.337420 18 C 5.564372 2.407507 3.567238 5.047040 5.296135 19 C 5.766089 3.570406 2.346286 4.839518 5.068747 20 C 5.092676 4.064397 1.349499 3.786784 4.024851 21 C 2.868184 4.863623 3.271191 2.399817 3.204936 22 C 1.743842 5.001653 4.693302 2.898242 3.850506 23 C 1.714255 5.959266 7.075317 4.494017 5.399677 24 C 2.543381 6.138793 6.690626 4.927724 5.886101 25 C 3.989076 7.167235 7.754832 6.383602 7.345585 26 C 4.701287 8.065823 9.090351 7.343433 8.292137 27 C 6.077431 9.150351 10.142782 8.678911 9.634458 28 C 6.764096 9.430001 10.036841 9.153039 10.117112 29 C 6.301646 8.686143 8.853553 8.413893 9.368668 30 C 4.985232 7.535803 7.631962 7.028700 7.982169 31 C 8.197730 10.693209 11.302274 10.584112 11.548464 32 H 7.360167 6.738844 5.279055 4.630368 3.695601 33 H 7.417535 7.311993 2.681656 4.964221 4.653025 34 H 2.934845 2.588891 4.472314 2.436835 2.758654 35 H 6.173370 2.683119 4.499247 6.012229 6.312860 36 H 3.746030 5.608856 3.088043 3.329357 4.065824 37 H 2.444980 6.542025 8.104419 5.261912 6.109638 38 H 4.422632 8.091789 9.417738 7.191955 8.108468 39 H 6.775681 9.925205 11.156941 9.470568 10.413578 40 H 7.129392 9.154696 9.004806 9.037167 9.974845 41 H 4.921699 7.098934 6.709296 6.585198 7.511237 42 H 5.273816 6.513180 2.260237 3.356490 3.552824 43 H 4.718877 6.960420 3.799045 2.588044 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616555 6.142315 0.000000 10 N 15.685357 14.231593 13.667625 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815399 15.418378 12 C 1.321871 2.198724 1.341240 7.191557 14.597069 13 C 3.609427 2.431936 1.454778 4.897536 12.343173 14 C 4.488326 2.867607 2.438336 3.775516 11.377344 15 C 4.920702 3.702445 3.267602 3.605458 10.987182 16 C 5.561556 4.195166 4.197731 4.017264 11.127052 17 C 6.137018 5.131208 5.121686 4.814070 11.366364 18 C 6.382975 5.788921 5.479120 5.081127 11.230695 19 C 5.594177 5.257302 4.679318 5.042621 11.460189 20 C 4.696082 4.176214 3.468323 4.537824 11.505037 21 C 5.778297 4.326978 3.755865 2.409768 9.955302 22 C 7.086853 5.391577 5.042476 1.300380 8.874982 23 C 9.194618 7.252163 7.177536 2.308080 7.765982 24 C 9.303398 7.563166 7.249567 1.377761 6.863454 25 C 10.631010 8.975583 8.576606 2.459708 5.388455 26 C 11.808601 10.034606 9.740159 3.741298 4.831501 27 C 13.043614 11.336924 10.975911 4.879893 3.508956 28 C 13.217001 11.684066 11.179747 5.072738 2.596025 29 C 12.186427 10.799159 10.191801 4.226262 3.509488 30 C 10.858126 9.424810 8.850832 2.840427 4.833000 31 C 14.578864 13.092916 12.552494 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570247 16.176780 33 H 2.152619 3.226325 2.129031 7.332852 14.510753 34 H 5.896213 4.207658 4.476577 4.108952 11.209538 35 H 7.424181 6.873123 6.558873 5.486160 10.942555 36 H 6.020604 4.873110 4.030343 2.567511 9.719338 37 H 10.054173 8.029585 8.069868 3.351359 7.730142 38 H 11.848012 9.945573 9.786071 4.095846 5.635114 39 H 13.955089 12.176419 11.879929 5.845409 3.488080 40 H 12.507348 11.277446 10.570520 4.860663 3.489044 41 H 10.080363 8.798064 8.124237 2.466768 5.651412 42 H 3.931693 3.305277 2.069824 4.942955 12.127858 43 H 4.146697 2.794010 2.086120 5.117241 12.439591 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060383 3.622117 1.516442 0.000000 15 C 4.639586 4.124006 2.681372 1.558979 0.000000 16 C 5.038922 5.058936 3.891799 2.586688 1.482521 17 C 5.741054 5.744814 4.982674 3.820428 2.455131 18 C 6.290690 5.863794 5.295754 4.364615 2.818145 19 C 5.728211 4.914951 4.479236 3.863548 2.420392 20 C 4.797754 3.855401 3.152172 2.664904 1.472724 21 C 5.476496 4.791350 2.596611 1.470540 1.576498 22 C 6.613602 6.176333 3.880154 2.616507 2.672595 23 C 8.507807 8.406011 6.081574 4.784516 4.870060 24 C 8.800162 8.378477 6.033402 4.829403 4.727099 25 C 10.200041 9.648552 7.311288 6.184448 5.969986 26 C 11.284428 10.870029 8.489001 7.328773 7.190637 27 C 12.577291 12.062441 9.693890 8.580503 8.369465 28 C 12.886578 12.165954 9.871600 8.846077 8.513311 29 C 11.959500 11.097362 8.888218 7.934191 7.521160 30 C 10.593851 9.792720 7.559975 6.563196 6.186593 31 C 14.286220 13.505083 11.233791 10.244269 9.875965 32 H 1.080321 3.136817 4.463654 4.876407 5.404415 33 H 3.152182 1.080358 2.873084 4.069459 4.440977 34 H 5.143185 5.496502 4.171192 2.767089 2.224958 35 H 7.355662 6.912064 6.324329 5.354476 3.798217 36 H 5.945233 4.882839 2.758698 2.182528 2.210378 37 H 9.280294 9.329208 7.024291 5.723890 5.842381 38 H 11.211069 10.983556 8.586107 7.380688 7.361920 39 H 13.430251 13.002561 10.608921 9.474835 9.309596 40 H 12.390267 11.378774 9.275661 8.418262 7.923441 41 H 9.917769 8.981332 6.849034 5.938963 5.478832 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900253 3.168010 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366588 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636093 3.732628 4.058230 3.631791 2.650238 22 C 3.090797 4.137319 4.655362 4.585754 3.876530 23 C 4.717306 5.573248 6.314641 6.618036 6.136129 24 C 4.828354 5.572129 6.005381 6.185096 5.775191 25 C 6.087118 6.657034 6.902184 7.105850 6.843748 26 C 7.162892 7.720514 8.079688 8.393247 8.150254 27 C 8.370674 8.825299 9.051655 9.365692 9.214158 28 C 8.646606 9.002978 9.003539 9.226763 9.159921 29 C 7.790580 8.121014 7.973790 8.082292 8.028714 30 C 6.477347 6.906814 6.855321 6.938442 6.787328 31 C 10.013413 10.298343 10.215772 10.443264 10.444335 32 H 5.561186 6.184717 6.860845 6.453659 5.634470 33 H 5.549158 6.153412 6.028670 4.910527 3.897414 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388276 4.375733 3.700084 2.727556 37 H 5.537137 6.335498 7.166599 7.576997 7.139973 38 H 7.215563 7.847148 8.389603 8.767528 8.461556 39 H 9.234974 9.690670 9.989227 10.361373 10.210527 40 H 8.286180 8.528794 8.200461 8.226079 8.248217 41 H 5.925141 6.329685 6.127231 6.074071 5.923722 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098631 4.722051 3.021737 2.507080 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127727 4.132242 3.772893 2.485695 1.400650 31 C 8.831538 7.726902 6.621071 5.705511 4.230507 32 H 6.302924 7.329214 9.053118 9.467229 10.897096 33 H 5.004380 6.455928 8.790447 8.600210 9.774267 34 H 2.961721 3.061182 4.264151 4.677286 6.023770 35 H 4.871056 5.274416 6.687667 6.291466 7.003203 36 H 1.085495 2.131791 4.486835 3.912322 4.945765 37 H 4.931673 3.482993 1.080118 2.212502 2.944769 38 H 6.293837 4.840721 2.721579 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951830 6.156565 5.897186 4.634958 3.406515 41 H 4.471693 3.734288 4.039988 2.676528 2.147024 42 H 2.751396 4.143531 6.477889 6.199786 7.344961 43 H 3.084930 4.113279 6.090406 6.132859 7.408635 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919757 13.240230 13.622345 12.748777 11.372906 33 H 11.053136 12.175978 12.160683 11.019279 9.770208 34 H 6.953231 8.232134 8.680498 7.968009 6.638330 35 H 8.128501 8.984358 8.856105 7.845355 6.853583 36 H 6.264974 7.329784 7.313119 6.227929 4.937238 37 H 2.911325 4.245371 5.282063 5.311279 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604374 9.719723 9.744403 8.660258 7.392395 43 H 8.499636 9.715699 9.968785 9.065226 7.751001 31 32 33 34 35 31 C 0.000000 32 H 15.035616 0.000000 33 H 13.451327 4.168234 0.000000 34 H 10.077256 5.535127 6.123595 0.000000 35 H 9.982399 7.894452 7.019756 4.186019 0.000000 36 H 8.632460 6.869214 4.860574 3.972651 5.117558 37 H 6.624293 9.746875 9.768085 4.956048 7.481313 38 H 4.586826 11.772942 11.263996 6.845310 8.501814 39 H 2.673777 14.053729 13.154549 9.015655 9.904707 40 H 2.673985 13.224180 11.203539 8.584158 8.006922 41 H 4.600515 10.744663 8.888646 6.237852 6.164556 42 H 11.052886 5.194037 2.567931 4.798252 6.240314 43 H 11.330571 4.807525 3.518183 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614230 2.249152 0.000000 39 H 8.328834 4.697408 2.460373 0.000000 40 H 6.550593 6.333410 4.958905 4.301268 0.000000 41 H 4.134832 4.787081 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832320 10.686550 8.928411 43 H 3.237850 6.969145 8.527022 10.582984 9.506607 41 42 43 41 H 0.000000 42 H 6.577351 0.000000 43 H 7.126990 1.780559 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): 0.3272164 0.0637436 0.0618389 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 2865.8971231696 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2100 371. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2492 2415. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 2 cycles NFock= 2 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 -0.000000077 -0.000000137 -0.000000987 2 9 0.000000052 0.000001532 0.000000376 3 9 -0.000000087 0.000001401 0.000000884 4 8 -0.000000156 0.000000959 -0.000000988 5 1 -0.000000171 0.000001342 -0.000001072 6 7 -0.000000268 0.000002652 -0.000000110 7 7 -0.000000312 0.000001960 -0.000000800 8 7 -0.000000196 0.000001918 -0.000000274 9 7 0.000000181 -0.000000732 -0.000000144 10 7 0.000000543 -0.000003955 0.000000893 11 6 -0.000000238 0.000002605 -0.000000849 12 6 -0.000000292 0.000002066 -0.000000137 13 6 -0.000000132 0.000001054 -0.000000401 14 6 -0.000000110 0.000000665 -0.000000353 15 6 0.000000082 0.000000907 0.000000248 16 6 -0.000000277 0.000001125 -0.000000026 17 6 -0.000000354 0.000001429 0.000000397 18 6 -0.000000054 0.000001096 0.000001164 19 6 -0.000000212 0.000001392 0.000001197 20 6 -0.000000065 0.000001189 0.000000760 21 6 -0.000000090 0.000000283 -0.000000000 22 6 -0.000000013 -0.000000160 -0.000000262 23 6 0.000000065 -0.000000907 -0.000000982 24 6 0.000000066 -0.000001197 -0.000000316 25 6 0.000000182 -0.000001700 -0.000000053 26 6 0.000000148 -0.000002163 -0.000000389 27 6 0.000000252 -0.000002764 -0.000000163 28 6 0.000000390 -0.000002951 0.000000306 29 6 0.000000398 -0.000002402 0.000000771 30 6 0.000000274 -0.000001829 0.000000568 31 6 0.000000293 -0.000003311 0.000001076 32 1 -0.000000358 0.000002958 -0.000001000 33 1 -0.000000229 0.000001998 0.000000387 34 1 -0.000000121 0.000000983 -0.000000436 35 1 -0.000000023 0.000001125 0.000001434 36 1 0.000000011 0.000000090 0.000000289 37 1 0.000000068 -0.000001077 -0.000001211 38 1 0.000000158 -0.000002058 -0.000000896 39 1 0.000000292 -0.000003052 -0.000000398 40 1 0.000000371 -0.000002533 0.000001314 41 1 0.000000234 -0.000001534 0.000000799 42 1 -0.000000103 0.000000914 0.000000115 43 1 -0.000000119 0.000000818 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003955 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 0.000000285 RMS 0.000000076 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 169 Trust test= 0.00D+00 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.40596566D-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: 0.27419 0.72581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 -0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 -0.00000 0.00000 -0.00000 2.86566 R19 2.05436 0.00000 -0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 -0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 -0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 -0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 0.00000 -0.00000 2.54439 R27 2.04651 0.00000 -0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 -0.00000 0.00000 -0.00000 0.00000 2.05692 R31 2.51659 0.00000 0.00000 0.00000 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-0.00089 D109 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.273110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618088 5.312606 7.284417 2 9 0 -1.114001 7.942117 3.832577 3 9 0 3.890586 9.618389 3.870324 4 8 0 3.106216 5.627737 4.901543 5 1 0 3.255450 5.388007 3.965269 6 7 0 5.272930 7.439821 0.955636 7 7 0 4.363279 6.039317 2.465114 8 7 0 4.956409 7.080648 3.087603 9 7 0 2.048734 7.544114 8.478209 10 7 0 -0.372877 9.400875 15.457691 11 6 0 4.576243 6.301011 1.188016 12 6 0 5.490157 7.904712 2.173843 13 6 0 4.935422 7.172750 4.539310 14 6 0 3.532487 6.929909 5.061231 15 6 0 2.417071 8.010131 4.922012 16 6 0 1.059364 7.519466 4.584746 17 6 0 0.115825 8.375073 4.148220 18 6 0 0.349389 9.805983 4.257522 19 6 0 1.638393 10.186030 4.202690 20 6 0 2.662333 9.349269 4.360343 21 6 0 3.065445 7.582017 6.293754 22 6 0 2.282543 6.923132 7.359861 23 6 0 0.985083 5.532068 8.862331 24 6 0 1.313400 6.768406 9.347569 25 6 0 0.950690 7.317985 10.667576 26 6 0 0.329358 6.523595 11.640423 27 6 0 -0.014651 7.054603 12.873226 28 6 0 0.265992 8.398107 13.149954 29 6 0 0.891219 9.200901 12.189881 30 6 0 1.229518 8.659361 10.958759 31 6 0 -0.087897 8.953627 14.428322 32 1 0 4.216121 5.648179 0.406213 33 1 0 6.011118 8.812974 2.439987 34 1 0 0.827460 6.468510 4.705258 35 1 0 -0.477406 10.443495 4.565361 36 1 0 3.693240 8.374108 6.689690 37 1 0 0.411195 4.748254 9.334501 38 1 0 0.117349 5.478763 11.441321 39 1 0 -0.494722 6.436550 13.623395 40 1 0 1.106782 10.240133 12.411433 41 1 0 1.713430 9.271412 10.207069 42 1 0 5.320175 8.149276 4.822503 43 1 0 5.578058 6.392579 4.956294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127752 0.000000 3 F 5.946431 5.277992 0.000000 4 O 2.826999 4.930444 4.195707 0.000000 5 H 3.701809 5.062923 4.278848 0.977932 0.000000 6 N 7.611596 7.022961 3.892614 4.852678 4.163899 7 N 5.593735 5.957449 3.873992 2.772326 1.975336 8 N 5.646557 6.176325 2.861602 2.970613 2.555110 9 N 2.567143 5.634110 5.378442 4.193246 5.145055 10 N 9.353089 11.739698 12.348744 11.737671 12.702111 11 C 6.847900 6.485816 4.320868 4.050254 3.207990 12 C 6.915916 6.809383 2.893677 4.278800 3.812731 13 C 4.690464 6.138966 2.742330 2.421626 2.517367 14 C 3.350097 4.911620 2.962164 1.379442 1.911895 15 C 3.673686 3.695939 2.421526 2.480150 2.914408 16 C 3.531378 2.338355 3.596066 2.805104 3.122446 17 C 4.633706 1.341474 3.983953 4.130108 4.337428 18 C 5.564363 2.407506 3.567238 5.047039 5.296141 19 C 5.766083 3.570407 2.346286 4.839519 5.068754 20 C 5.092672 4.064396 1.349499 3.786784 4.024856 21 C 2.868184 4.863624 3.271190 2.399817 3.204937 22 C 1.743842 5.001657 4.693302 2.898243 3.850508 23 C 1.714255 5.959271 7.075316 4.494018 5.399680 24 C 2.543381 6.138812 6.690628 4.927724 5.886104 25 C 3.989076 7.167266 7.754835 6.383602 7.345588 26 C 4.701287 8.065850 9.090353 7.343433 8.292139 27 C 6.077432 9.150387 10.142786 8.678911 9.634460 28 C 6.764096 9.430049 10.036847 9.153038 10.117114 29 C 6.301646 8.686194 8.853559 8.413892 9.368671 30 C 4.985233 7.535847 7.631967 7.028699 7.982172 31 C 8.197730 10.693262 11.302280 10.584111 11.548467 32 H 7.360168 6.738866 5.279073 4.630367 3.695599 33 H 7.417533 7.311978 2.681645 4.964217 4.653019 34 H 2.934837 2.588891 4.472314 2.436834 2.758661 35 H 6.173361 2.683118 4.499247 6.012229 6.312867 36 H 3.746031 5.608857 3.088042 3.329357 4.065824 37 H 2.444980 6.542029 8.104419 5.261914 6.109642 38 H 4.422632 8.091806 9.417739 7.191955 8.108469 39 H 6.775681 9.925238 11.156944 9.470567 10.413580 40 H 7.129393 9.154754 9.004813 9.037166 9.974848 41 H 4.921699 7.098981 6.709302 6.585197 7.511240 42 H 5.273819 6.513178 2.260235 3.356490 3.552822 43 H 4.718883 6.960421 3.799045 2.588046 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616558 6.142313 0.000000 10 N 15.685358 14.231595 13.667619 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815403 15.418384 12 C 1.321871 2.198724 1.341240 7.191554 14.597063 13 C 3.609427 2.431935 1.454778 4.897530 12.343160 14 C 4.488325 2.867611 2.438336 3.775515 11.377342 15 C 4.920704 3.702456 3.267604 3.605465 10.987197 16 C 5.561558 4.195180 4.197733 4.017277 11.127081 17 C 6.137020 5.131225 5.121689 4.814087 11.366408 18 C 6.382979 5.788939 5.479123 5.081144 11.230742 19 C 5.594184 5.257320 4.679322 5.042634 11.460223 20 C 4.696088 4.176229 3.468327 4.537831 11.505055 21 C 5.778297 4.326983 3.755865 2.409768 9.955302 22 C 7.086853 5.391581 5.042476 1.300380 8.874982 23 C 9.194617 7.252165 7.177536 2.308080 7.765983 24 C 9.303399 7.563169 7.249565 1.377761 6.863454 25 C 10.631011 8.975586 8.576602 2.459708 5.388456 26 C 11.808601 10.034607 9.740156 3.741298 4.831502 27 C 13.043614 11.336925 10.975907 4.879893 3.508956 28 C 13.217002 11.684068 11.179742 5.072738 2.596025 29 C 12.186429 10.799162 10.191796 4.226262 3.509489 30 C 10.858128 9.424813 8.850828 2.840426 4.833000 31 C 14.578866 13.092918 12.552489 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570254 16.176792 33 H 2.152620 3.226325 2.129031 7.332845 14.510742 34 H 5.896212 4.207668 4.476577 4.108965 11.209566 35 H 7.424186 6.873140 6.558876 5.486180 10.942615 36 H 6.020605 4.873114 4.030343 2.567507 9.719331 37 H 10.054172 8.029588 8.069868 3.351359 7.730143 38 H 11.848011 9.945574 9.786069 4.095846 5.635114 39 H 13.955088 12.176420 11.879924 5.845409 3.488081 40 H 12.507351 11.277450 10.570514 4.860662 3.489044 41 H 10.080366 8.798068 8.124233 2.466768 5.651413 42 H 3.931694 3.305277 2.069824 4.942948 12.127843 43 H 4.146696 2.794004 2.086119 5.117230 12.439566 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060385 3.622115 1.516442 0.000000 15 C 4.639595 4.124003 2.681372 1.558979 0.000000 16 C 5.038933 5.058932 3.891799 2.586688 1.482521 17 C 5.741069 5.744810 4.982674 3.820428 2.455131 18 C 6.290707 5.863790 5.295754 4.364615 2.818145 19 C 5.728229 4.914949 4.479238 3.863549 2.420393 20 C 4.797769 3.855400 3.152173 2.664904 1.472724 21 C 5.476500 4.791349 2.596610 1.470540 1.576499 22 C 6.613605 6.176331 3.880152 2.616507 2.672597 23 C 8.507809 8.406010 6.081572 4.784516 4.870061 24 C 8.800165 8.378474 6.033398 4.829403 4.727105 25 C 10.200045 9.648549 7.311280 6.184447 5.969995 26 C 11.284431 10.870025 8.488994 7.328772 7.190645 27 C 12.577295 12.062437 9.693881 8.580502 8.369475 28 C 12.886583 12.165950 9.871588 8.846075 8.513324 29 C 11.959506 11.097357 8.888205 7.934189 7.521175 30 C 10.593857 9.792716 7.559964 6.563194 6.186606 31 C 14.286226 13.505078 11.233779 10.244267 9.875979 32 H 1.080321 3.136817 4.463653 4.876410 5.404428 33 H 3.152183 1.080358 2.873085 4.069455 4.440967 34 H 5.143192 5.496497 4.171192 2.767089 2.224958 35 H 7.355679 6.912060 6.324330 5.354476 3.798217 36 H 5.945236 4.882838 2.758696 2.182528 2.210378 37 H 9.280296 9.329206 7.024291 5.723890 5.842383 38 H 11.211070 10.983553 8.586103 7.380688 7.361924 39 H 13.430253 13.002557 10.608913 9.474834 9.309605 40 H 12.390275 11.378770 9.275647 8.418260 7.923458 41 H 9.917777 8.981328 6.849022 5.938961 5.478847 42 H 4.144757 2.665352 1.087123 2.177080 2.908140 43 H 3.900248 3.168013 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636093 3.732629 4.058230 3.631792 2.650238 22 C 3.090801 4.137323 4.655365 4.585757 3.876531 23 C 4.717309 5.573252 6.314644 6.618038 6.136130 24 C 4.828366 5.572145 6.005396 6.185107 5.775197 25 C 6.087136 6.657060 6.902209 7.105868 6.843758 26 C 7.162908 7.720536 8.079709 8.393263 8.150262 27 C 8.370694 8.825328 9.051684 9.365713 9.214169 28 C 8.646632 9.003016 9.003578 9.226791 9.159936 29 C 7.790608 8.121055 7.973834 8.082324 8.028731 30 C 6.477373 6.906850 6.855360 6.938470 6.787344 31 C 10.013441 10.298384 10.215816 10.443296 10.444352 32 H 5.561202 6.184739 6.860869 6.453682 5.634489 33 H 5.549146 6.153397 6.028655 4.910513 3.897402 34 H 1.082964 2.109905 3.401139 3.837987 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388276 4.375734 3.700085 2.727556 37 H 5.537140 6.335501 7.166601 7.576998 7.139973 38 H 7.215573 7.847162 8.389616 8.767538 8.461561 39 H 9.234992 9.690696 9.989253 10.361392 10.210537 40 H 8.286211 8.528841 8.200512 8.226116 8.248238 41 H 5.925169 6.329725 6.127274 6.074102 5.923739 42 H 4.313665 5.252704 5.269971 4.253006 2.952575 43 H 4.671886 5.866792 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865410 3.587578 2.539605 1.475132 0.000000 26 C 6.098631 4.722051 3.021737 2.507080 1.401264 27 C 7.283859 5.974243 4.405095 3.778344 2.422013 28 C 7.450531 6.306124 5.207205 4.267448 2.792432 29 C 6.489403 5.518433 4.953961 3.764837 2.422049 30 C 5.127726 4.132242 3.772893 2.485695 1.400650 31 C 8.831538 7.726903 6.621072 5.705512 4.230507 32 H 6.302930 7.329219 9.053122 9.467235 10.897103 33 H 5.004375 6.455923 8.790443 8.600204 9.774259 34 H 2.961722 3.061187 4.264156 4.677299 6.023788 35 H 4.871057 5.274420 6.687671 6.291485 7.003235 36 H 1.085495 2.131790 4.486834 3.912319 4.945761 37 H 4.931673 3.482993 1.080118 2.212501 2.944769 38 H 6.293838 4.840721 2.721579 2.734505 2.162378 39 H 8.228640 6.868902 5.067114 4.654258 3.406319 40 H 6.951829 6.156564 5.897186 4.634958 3.406515 41 H 4.471692 3.734287 4.039988 2.676527 2.147024 42 H 2.751395 4.143529 6.477887 6.199780 7.344953 43 H 3.084928 4.113276 6.090404 6.132850 7.408620 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455694 3.722907 32 H 11.919763 13.240237 13.622355 12.748789 11.372917 33 H 11.053130 12.175970 12.160674 11.019268 9.770199 34 H 6.953247 8.232154 8.680523 7.968036 6.638355 35 H 8.128529 8.984395 8.856155 7.845411 6.853631 36 H 6.264971 7.329780 7.313113 6.227922 4.937231 37 H 2.911324 4.245371 5.282064 5.311279 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604367 9.719713 9.744390 8.660244 7.392382 43 H 8.499623 9.715682 9.968763 9.065203 7.750980 31 32 33 34 35 31 C 0.000000 32 H 15.035627 0.000000 33 H 13.451317 4.168234 0.000000 34 H 10.077283 5.535138 6.123584 0.000000 35 H 9.982455 7.894477 7.019741 4.186019 0.000000 36 H 8.632454 6.869219 4.860570 3.972652 5.117560 37 H 6.624294 9.746879 9.768081 4.956051 7.481315 38 H 4.586826 11.772945 11.263991 6.845320 8.501831 39 H 2.673777 14.053735 13.154541 9.015672 9.904740 40 H 2.673985 13.224194 11.203527 8.584188 8.006987 41 H 4.600515 10.744675 8.888636 6.237878 6.164609 42 H 11.052872 5.194038 2.567932 4.798251 6.240313 43 H 11.330547 4.807519 3.518189 4.757832 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614229 2.249151 0.000000 39 H 8.328831 4.697409 2.460373 0.000000 40 H 6.550584 6.333410 4.958905 4.301268 0.000000 41 H 4.134823 4.787082 4.295933 4.958191 2.483075 42 H 2.486736 7.484863 8.832316 10.686541 8.928394 43 H 3.237847 6.969144 8.527014 10.582968 9.506580 41 42 43 41 H 0.000000 42 H 6.577336 0.000000 43 H 7.126967 1.780559 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): 0.3272152 0.0637435 0.0618388 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 2865.8961972187 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000021 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1794 1302. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3171 1114. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000047 -0.000000172 -0.000001121 2 9 -0.000000404 0.000001426 0.000000278 3 9 -0.000000161 0.000001331 0.000000859 4 8 -0.000000135 0.000000843 -0.000000853 5 1 -0.000000234 0.000001366 -0.000001104 6 7 -0.000000323 0.000002673 -0.000000382 7 7 -0.000000295 0.000002062 -0.000000842 8 7 -0.000000248 0.000001458 -0.000000574 9 7 -0.000000055 -0.000000702 0.000000252 10 7 0.000000412 -0.000003870 0.000001064 11 6 -0.000000338 0.000002687 -0.000000604 12 6 -0.000000168 0.000002260 0.000000121 13 6 -0.000000142 0.000001038 -0.000000215 14 6 -0.000000058 0.000001038 -0.000000405 15 6 -0.000000373 0.000000899 0.000000129 16 6 0.000000076 0.000001042 0.000000067 17 6 0.000000177 0.000001253 0.000000563 18 6 -0.000000121 0.000001469 0.000001058 19 6 0.000000049 0.000001034 0.000001290 20 6 -0.000000081 0.000001245 0.000000758 21 6 -0.000000008 0.000000240 -0.000000128 22 6 0.000000014 -0.000000353 -0.000000442 23 6 0.000000069 -0.000000793 -0.000000744 24 6 0.000000122 -0.000001031 -0.000000331 25 6 0.000000190 -0.000001735 -0.000000072 26 6 0.000000298 -0.000002121 -0.000000475 27 6 0.000000285 -0.000002784 -0.000000163 28 6 0.000000305 -0.000002777 0.000000579 29 6 0.000000298 -0.000002408 0.000000820 30 6 0.000000204 -0.000001966 0.000000509 31 6 0.000000517 -0.000003534 0.000000501 32 1 -0.000000389 0.000002994 -0.000000993 33 1 -0.000000163 0.000001982 0.000000347 34 1 -0.000000139 0.000001146 -0.000000465 35 1 -0.000000110 0.000001185 0.000001512 36 1 0.000000020 0.000000059 0.000000262 37 1 0.000000064 -0.000001105 -0.000001261 38 1 0.000000191 -0.000002043 -0.000000860 39 1 0.000000313 -0.000003069 -0.000000392 40 1 0.000000328 -0.000002525 0.000001275 41 1 0.000000190 -0.000001515 0.000000845 42 1 -0.000000085 0.000000900 0.000000075 43 1 -0.000000136 0.000000872 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003870 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000064 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 170 DE= 4.50D-11 DEPred=-2.27D-11 R=-1.98D+00 Trust test=-1.98D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-6.61328808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86351 0.13649 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 -0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 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0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 0.00000 0.00000 0.00061 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 0.000025 0.000004 NO Predicted change in Energy=-1.744928D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618127 5.312590 7.284431 2 9 0 -1.113999 7.942124 3.832620 3 9 0 3.890592 9.618381 3.870321 4 8 0 3.106223 5.627731 4.901543 5 1 0 3.255437 5.388008 3.965264 6 7 0 5.272911 7.439831 0.955622 7 7 0 4.363246 6.039333 2.465097 8 7 0 4.956402 7.080646 3.087589 9 7 0 2.048748 7.544108 8.478211 10 7 0 -0.372931 9.400895 15.457662 11 6 0 4.576204 6.301033 1.188000 12 6 0 5.490158 7.904707 2.173832 13 6 0 4.935428 7.172741 4.539298 14 6 0 3.532498 6.929902 5.061230 15 6 0 2.417083 8.010127 4.922024 16 6 0 1.059372 7.519467 4.584767 17 6 0 0.115831 8.375077 4.148253 18 6 0 0.349400 9.805987 4.257557 19 6 0 1.638404 10.186028 4.202714 20 6 0 2.662345 9.349265 4.360354 21 6 0 3.065467 7.582007 6.293759 22 6 0 2.282567 6.923121 7.359868 23 6 0 0.985114 5.532055 8.862341 24 6 0 1.313418 6.768399 9.347573 25 6 0 0.950694 7.317984 10.667573 26 6 0 0.329361 6.523595 11.640420 27 6 0 -0.014662 7.054608 12.873217 28 6 0 0.265967 8.398116 13.149938 29 6 0 0.891196 9.200909 12.189865 30 6 0 1.229508 8.659364 10.958750 31 6 0 -0.087937 8.953642 14.428298 32 1 0 4.216062 5.648214 0.406195 33 1 0 6.011141 8.812956 2.439978 34 1 0 0.827466 6.468511 4.705280 35 1 0 -0.477389 10.443501 4.565409 36 1 0 3.693267 8.374095 6.689692 37 1 0 0.411231 4.748238 9.334512 38 1 0 0.117362 5.478760 11.441323 39 1 0 -0.494734 6.436557 13.623386 40 1 0 1.106747 10.240144 12.411411 41 1 0 1.713421 9.271414 10.207059 42 1 0 5.320188 8.149264 4.822490 43 1 0 5.578065 6.392566 4.956273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127764 0.000000 3 F 5.946434 5.277991 0.000000 4 O 2.826994 4.930445 4.195706 0.000000 5 H 3.701802 5.062912 4.278842 0.977932 0.000000 6 N 7.611598 7.022965 3.892603 4.852684 4.163907 7 N 5.593729 5.957428 3.873970 2.772326 1.975339 8 N 5.646555 6.176325 2.861594 2.970615 2.555116 9 N 2.567143 5.634084 5.378443 4.193246 5.145052 10 N 9.353088 11.739624 12.348741 11.737671 12.702107 11 C 6.847898 6.485801 4.320846 4.050258 3.207995 12 C 6.915917 6.809396 2.893676 4.278805 3.812739 13 C 4.690459 6.138967 2.742329 2.421626 2.517371 14 C 3.350095 4.911620 2.962164 1.379442 1.911894 15 C 3.673690 3.695939 2.421527 2.480150 2.914401 16 C 3.531387 2.338355 3.596065 2.805105 3.122435 17 C 4.633717 1.341475 3.983952 4.130109 4.337417 18 C 5.564374 2.407507 3.567238 5.047040 5.296133 19 C 5.766089 3.570406 2.346286 4.839517 5.068744 20 C 5.092677 4.064397 1.349498 3.786783 4.024849 21 C 2.868184 4.863623 3.271193 2.399817 3.204935 22 C 1.743841 5.001650 4.693304 2.898242 3.850504 23 C 1.714256 5.959262 7.075318 4.494016 5.399674 24 C 2.543381 6.138785 6.690628 4.927723 5.886100 25 C 3.989076 7.167223 7.754835 6.383601 7.345584 26 C 4.701287 8.065807 9.090353 7.343432 8.292135 27 C 6.077431 9.150334 10.142785 8.678911 9.634456 28 C 6.764096 9.429986 10.036844 9.153038 10.117110 29 C 6.301646 8.686131 8.853557 8.413892 9.368667 30 C 4.985232 7.535793 7.631966 7.028699 7.982168 31 C 8.197729 10.693192 11.302277 10.584111 11.548463 32 H 7.360165 6.738840 5.279046 4.630369 3.695603 33 H 7.417537 7.312006 2.681663 4.964223 4.653028 34 H 2.934846 2.588891 4.472313 2.436835 2.758651 35 H 6.173372 2.683121 4.499247 6.012229 6.312857 36 H 3.746029 5.608856 3.088047 3.329357 4.065823 37 H 2.444980 6.542022 8.104420 5.261910 6.109635 38 H 4.422631 8.091772 9.417739 7.191954 8.108466 39 H 6.775680 9.925186 11.156943 9.470567 10.413576 40 H 7.129392 9.154685 9.004810 9.037166 9.974843 41 H 4.921700 7.098928 6.709300 6.585197 7.511236 42 H 5.273815 6.513180 2.260238 3.356490 3.552825 43 H 4.718874 6.960420 3.799045 2.588044 2.717689 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185075 6.616554 6.142317 0.000000 10 N 15.685358 14.231592 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418377 12 C 1.321871 2.198724 1.341240 7.191559 14.597072 13 C 3.609427 2.431936 1.454778 4.897537 12.343177 14 C 4.488327 2.867605 2.438336 3.775516 11.377345 15 C 4.920705 3.702441 3.267603 3.605456 10.987178 16 C 5.561560 4.195162 4.197732 4.017260 11.127044 17 C 6.137023 5.131203 5.121688 4.814064 11.366351 18 C 6.382980 5.788917 5.479122 5.081122 11.230682 19 C 5.594180 5.257295 4.679317 5.042617 11.460181 20 C 4.696083 4.176208 3.468322 4.537823 11.505034 21 C 5.778298 4.326976 3.755865 2.409768 9.955303 22 C 7.086855 5.391575 5.042477 1.300380 8.874982 23 C 9.194619 7.252161 7.177536 2.308080 7.765981 24 C 9.303400 7.563165 7.249567 1.377761 6.863454 25 C 10.631011 8.975582 8.576607 2.459708 5.388455 26 C 11.808602 10.034605 9.740161 3.741298 4.831501 27 C 13.043616 11.336923 10.975914 4.879893 3.508956 28 C 13.217002 11.684065 11.179749 5.072738 2.596025 29 C 12.186428 10.799157 10.191803 4.226262 3.509488 30 C 10.858128 9.424808 8.850834 2.840426 4.833000 31 C 14.578866 13.092915 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570245 16.176777 33 H 2.152619 3.226326 2.129031 7.332857 14.510759 34 H 5.896217 4.207654 4.476578 4.108947 11.209529 35 H 7.424186 6.873118 6.558874 5.486152 10.942537 36 H 6.020605 4.873109 4.030343 2.567512 9.719340 37 H 10.054173 8.029583 8.069867 3.351359 7.730142 38 H 11.848014 9.945572 9.786073 4.095846 5.635114 39 H 13.955090 12.176419 11.879931 5.845409 3.488080 40 H 12.507349 11.277445 10.570522 4.860662 3.489045 41 H 10.080365 8.798062 8.124238 2.466768 5.651412 42 H 3.931692 3.305276 2.069823 4.942957 12.127863 43 H 4.146696 2.794014 2.086120 5.117243 12.439597 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060383 3.622119 1.516442 0.000000 15 C 4.639584 4.124010 2.681372 1.558979 0.000000 16 C 5.038921 5.058941 3.891799 2.586688 1.482521 17 C 5.741053 5.744821 4.982674 3.820428 2.455131 18 C 6.290688 5.863801 5.295754 4.364615 2.818145 19 C 5.728207 4.914956 4.479235 3.863547 2.420391 20 C 4.797750 3.855405 3.152171 2.664903 1.472725 21 C 5.476495 4.791352 2.596611 1.470540 1.576498 22 C 6.613601 6.176335 3.880154 2.616507 2.672594 23 C 8.507807 8.406013 6.081573 4.784516 4.870059 24 C 8.800161 8.378479 6.033404 4.829403 4.727097 25 C 10.200041 9.648555 7.311290 6.184449 5.969983 26 C 11.284428 10.870032 8.489004 7.328773 7.190634 27 C 12.577291 12.062444 9.693893 8.580504 8.369461 28 C 12.886577 12.165958 9.871603 8.846077 8.513308 29 C 11.959499 11.097365 8.888220 7.934191 7.521157 30 C 10.593850 9.792723 7.559977 6.563196 6.186591 31 C 14.286219 13.505086 11.233795 10.244269 9.875961 32 H 1.080321 3.136817 4.463654 4.876406 5.404412 33 H 3.152182 1.080358 2.873083 4.069462 4.440984 34 H 5.143185 5.496507 4.171192 2.767089 2.224958 35 H 7.355660 6.912071 6.324329 5.354475 3.798217 36 H 5.945232 4.882841 2.758698 2.182528 2.210378 37 H 9.280293 9.329209 7.024290 5.723889 5.842381 38 H 11.211069 10.983558 8.586111 7.380689 7.361916 39 H 13.430250 13.002565 10.608925 9.474836 9.309592 40 H 12.390266 11.378778 9.275663 8.418262 7.923439 41 H 9.917768 8.981334 6.849035 5.938963 5.478831 42 H 4.144755 2.665350 1.087123 2.177080 2.908142 43 H 3.900255 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416465 1.453961 0.000000 19 C 2.755320 2.366588 1.344980 0.000000 20 C 2.442958 2.734732 2.359847 1.331720 0.000000 21 C 2.636092 3.732628 4.058229 3.631790 2.650238 22 C 3.090795 4.137317 4.655361 4.585752 3.876530 23 C 4.717304 5.573245 6.314639 6.618034 6.136129 24 C 4.828349 5.572123 6.005375 6.185092 5.775190 25 C 6.087112 6.657025 6.902175 7.105844 6.843747 26 C 7.162884 7.720502 8.079677 8.393240 8.150251 27 C 8.370666 8.825286 9.051643 9.365684 9.214155 28 C 8.646598 9.002967 9.003527 9.226756 9.159918 29 C 7.790574 8.121004 7.973780 8.082286 8.028712 30 C 6.477342 6.906806 6.855314 6.938437 6.787327 31 C 10.013405 10.298330 10.215760 10.443256 10.444332 32 H 5.561182 6.184713 6.860841 6.453652 5.634464 33 H 5.549167 6.153423 6.028682 4.910539 3.897423 34 H 1.082964 2.109905 3.401139 3.837984 3.432856 35 H 3.303329 2.191873 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375733 3.700083 2.727557 37 H 5.537135 6.335496 7.166598 7.576995 7.139973 38 H 7.215555 7.847136 8.389591 8.767520 8.461553 39 H 9.234964 9.690656 9.989214 10.361364 10.210523 40 H 8.286174 8.528785 8.200452 8.226074 8.248216 41 H 5.925138 6.329680 6.127226 6.074068 5.923722 42 H 4.313666 5.252706 5.269973 4.253006 2.952575 43 H 4.671885 5.866792 6.283199 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098631 4.722051 3.021736 2.507079 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127727 4.132242 3.772893 2.485695 1.400650 31 C 8.831539 7.726902 6.621071 5.705511 4.230507 32 H 6.302923 7.329212 9.053117 9.467227 10.897093 33 H 5.004384 6.455932 8.790450 8.600214 9.774272 34 H 2.961721 3.061181 4.264148 4.677282 6.023764 35 H 4.871054 5.274413 6.687664 6.291459 7.003191 36 H 1.085495 2.131791 4.486835 3.912323 4.945767 37 H 4.931673 3.482992 1.080118 2.212502 2.944769 38 H 6.293838 4.840721 2.721578 2.734504 2.162378 39 H 8.228641 6.868902 5.067112 4.654258 3.406319 40 H 6.951830 6.156564 5.897186 4.634958 3.406515 41 H 4.471693 3.734288 4.039988 2.676528 2.147024 42 H 2.751396 4.143531 6.477889 6.199788 7.344964 43 H 3.084929 4.113279 6.090406 6.132861 7.408638 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919755 13.240227 13.622342 12.748775 11.372904 33 H 11.053142 12.175983 12.160689 11.019285 9.770213 34 H 6.953223 8.232126 8.680490 7.968003 6.638325 35 H 8.128487 8.984342 8.856089 7.845342 6.853572 36 H 6.264976 7.329786 7.313121 6.227931 4.937240 37 H 2.911324 4.245370 5.282063 5.311279 4.313309 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604378 9.719728 9.744407 8.660262 7.392398 43 H 8.499641 9.715704 9.968790 9.065230 7.751003 31 32 33 34 35 31 C 0.000000 32 H 15.035613 0.000000 33 H 13.451333 4.168234 0.000000 34 H 10.077248 5.535124 6.123602 0.000000 35 H 9.982382 7.894448 7.019768 4.186019 0.000000 36 H 8.632462 6.869212 4.860577 3.972651 5.117557 37 H 6.624292 9.746874 9.768087 4.956045 7.481311 38 H 4.586826 11.772940 11.264001 6.845301 8.501799 39 H 2.673777 14.053727 13.154555 9.015645 9.904689 40 H 2.673985 13.224178 11.203545 8.584153 8.006909 41 H 4.600514 10.744660 8.888652 6.237849 6.164548 42 H 11.052891 5.194036 2.567931 4.798252 6.240313 43 H 11.330577 4.807527 3.518179 4.757831 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614232 2.249150 0.000000 39 H 8.328837 4.697407 2.460373 0.000000 40 H 6.550595 6.333410 4.958905 4.301268 0.000000 41 H 4.134833 4.787082 4.295933 4.958191 2.483075 42 H 2.486738 7.484863 8.832324 10.686555 8.928414 43 H 3.237849 6.969144 8.527028 10.582990 9.506610 41 42 43 41 H 0.000000 42 H 6.577353 0.000000 43 H 7.126991 1.780559 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): 0.3272167 0.0637437 0.0618389 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 2865.8973643654 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000032 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2151 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3116 1082. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000123 -0.000000136 -0.000000923 2 9 0.000000039 0.000001562 0.000000353 3 9 0.000000014 0.000001488 0.000000833 4 8 -0.000000110 0.000001039 -0.000001133 5 1 -0.000000163 0.000001288 -0.000001052 6 7 -0.000000299 0.000002781 -0.000000125 7 7 -0.000000163 0.000001979 -0.000000920 8 7 -0.000000210 0.000002001 -0.000000076 9 7 0.000000230 -0.000000764 -0.000000301 10 7 0.000000536 -0.000003928 0.000000947 11 6 -0.000000370 0.000002395 -0.000000761 12 6 -0.000000269 0.000002007 -0.000000165 13 6 -0.000000141 0.000001031 -0.000000416 14 6 -0.000000169 0.000000712 -0.000000336 15 6 0.000000098 0.000000806 0.000000125 16 6 -0.000000275 0.000001239 0.000000025 17 6 -0.000000308 0.000001275 0.000000432 18 6 -0.000000052 0.000001040 0.000001210 19 6 -0.000000192 0.000001673 0.000001110 20 6 -0.000000215 0.000000927 0.000000934 21 6 -0.000000052 0.000000298 0.000000004 22 6 0.000000033 -0.000000087 -0.000000196 23 6 0.000000052 -0.000000968 -0.000001119 24 6 0.000000091 -0.000001177 -0.000000253 25 6 0.000000190 -0.000001715 -0.000000070 26 6 0.000000150 -0.000002178 -0.000000330 27 6 0.000000349 -0.000002433 -0.000000026 28 6 0.000000338 -0.000002872 0.000000517 29 6 0.000000209 -0.000002552 0.000000977 30 6 0.000000235 -0.000001760 0.000000609 31 6 0.000000401 -0.000003537 0.000000616 32 1 -0.000000344 0.000002958 -0.000001044 33 1 -0.000000268 0.000002036 0.000000407 34 1 -0.000000134 0.000001021 -0.000000453 35 1 -0.000000031 0.000001118 0.000001405 36 1 -0.000000026 0.000000097 0.000000330 37 1 0.000000049 -0.000001088 -0.000001175 38 1 0.000000180 -0.000002100 -0.000000900 39 1 0.000000341 -0.000003056 -0.000000440 40 1 0.000000356 -0.000002578 0.000001269 41 1 0.000000234 -0.000001522 0.000000733 42 1 -0.000000114 0.000000887 0.000000126 43 1 -0.000000098 0.000000792 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003928 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000085 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 171 DE= -2.59D-11 DEPred=-1.74D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.28525310D-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: 0.44305 0.55695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 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0.00000 0.00000 0.01647 D91 0.00695 -0.00000 -0.00000 0.00000 -0.00000 0.00695 D92 -3.12607 0.00000 0.00000 0.00000 0.00000 -3.12607 D93 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 0.00000 -0.00000 0.00000 -0.00548 D96 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 -0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12956 -0.00000 -0.00000 -0.00000 -0.00000 3.12956 D100 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.14058 0.00000 0.00000 -0.00000 0.00000 -3.14058 D103 3.13611 -0.00000 -0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D105 0.00277 -0.00000 -0.00000 0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D109 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.335369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618100 5.312600 7.284422 2 9 0 -1.113999 7.942120 3.832589 3 9 0 3.890590 9.618387 3.870328 4 8 0 3.106218 5.627734 4.901543 5 1 0 3.255445 5.388007 3.965267 6 7 0 5.272920 7.439826 0.955631 7 7 0 4.363268 6.039322 2.465108 8 7 0 4.956406 7.080647 3.087598 9 7 0 2.048739 7.544111 8.478210 10 7 0 -0.372896 9.400883 15.457680 11 6 0 4.576228 6.301019 1.188010 12 6 0 5.490155 7.904711 2.173840 13 6 0 4.935424 7.172746 4.539306 14 6 0 3.532491 6.929906 5.061231 15 6 0 2.417075 8.010129 4.922017 16 6 0 1.059367 7.519467 4.584753 17 6 0 0.115829 8.375075 4.148230 18 6 0 0.349395 9.805985 4.257532 19 6 0 1.638399 10.186030 4.202698 20 6 0 2.662339 9.349267 4.360348 21 6 0 3.065453 7.582012 6.293756 22 6 0 2.282551 6.923127 7.359864 23 6 0 0.985092 5.532064 8.862335 24 6 0 1.313406 6.768404 9.347571 25 6 0 0.950692 7.317985 10.667575 26 6 0 0.329362 6.523594 11.640423 27 6 0 -0.014652 7.054604 12.873225 28 6 0 0.265983 8.398110 13.149948 29 6 0 0.891208 9.200905 12.189874 30 6 0 1.229512 8.659362 10.958755 31 6 0 -0.087911 8.953632 14.428313 32 1 0 4.216099 5.648192 0.406207 33 1 0 6.011123 8.812969 2.439985 34 1 0 0.827462 6.468511 4.705266 35 1 0 -0.477398 10.443498 4.565375 36 1 0 3.693250 8.374103 6.689691 37 1 0 0.411205 4.748249 9.334504 38 1 0 0.117359 5.478760 11.441325 39 1 0 -0.494721 6.436551 13.623394 40 1 0 1.106765 10.240138 12.411423 41 1 0 1.713422 9.271414 10.207064 42 1 0 5.320181 8.149270 4.822499 43 1 0 5.578060 6.392572 4.956286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127756 0.000000 3 F 5.946431 5.277993 0.000000 4 O 2.826997 4.930444 4.195706 0.000000 5 H 3.701807 5.062918 4.278847 0.977932 0.000000 6 N 7.611596 7.022957 3.892611 4.852679 4.163901 7 N 5.593733 5.957440 3.873986 2.772326 1.975337 8 N 5.646557 6.176323 2.861600 2.970614 2.555112 9 N 2.567143 5.634103 5.378440 4.193246 5.145054 10 N 9.353089 11.739674 12.348739 11.737671 12.702110 11 C 6.847899 6.485807 4.320863 4.050255 3.207992 12 C 6.915916 6.809383 2.893676 4.278802 3.812733 13 C 4.690462 6.138966 2.742329 2.421625 2.517368 14 C 3.350097 4.911620 2.962164 1.379442 1.911895 15 C 3.673688 3.695938 2.421526 2.480150 2.914405 16 C 3.531381 2.338355 3.596066 2.805104 3.122442 17 C 4.633710 1.341475 3.983953 4.130108 4.337423 18 C 5.564367 2.407507 3.567238 5.047039 5.296138 19 C 5.766086 3.570407 2.346286 4.839518 5.068751 20 C 5.092673 4.064396 1.349499 3.786784 4.024854 21 C 2.868184 4.863624 3.271189 2.399817 3.204937 22 C 1.743842 5.001656 4.693301 2.898243 3.850507 23 C 1.714255 5.959269 7.075315 4.494018 5.399678 24 C 2.543381 6.138805 6.690626 4.927724 5.886103 25 C 3.989076 7.167254 7.754833 6.383601 7.345586 26 C 4.701287 8.065840 9.090351 7.343432 8.292138 27 C 6.077431 9.150373 10.142783 8.678911 9.634458 28 C 6.764096 9.430029 10.036843 9.153038 10.117113 29 C 6.301646 8.686173 8.853555 8.413892 9.368669 30 C 4.985232 7.535829 7.631964 7.028699 7.982171 31 C 8.197730 10.693240 11.302275 10.584111 11.548465 32 H 7.360167 6.738853 5.279066 4.630368 3.695600 33 H 7.417533 7.311982 2.681648 4.964218 4.653022 34 H 2.934840 2.588891 4.472314 2.436834 2.758657 35 H 6.173366 2.683119 4.499247 6.012229 6.312863 36 H 3.746031 5.608857 3.088041 3.329357 4.065824 37 H 2.444980 6.542028 8.104418 5.261913 6.109640 38 H 4.422632 8.091800 9.417737 7.191955 8.108468 39 H 6.775681 9.925225 11.156941 9.470567 10.413578 40 H 7.129392 9.154729 9.004808 9.037166 9.974846 41 H 4.921699 7.098961 6.709298 6.585197 7.511239 42 H 5.273818 6.513179 2.260235 3.356490 3.552823 43 H 4.718881 6.960420 3.799045 2.588045 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616557 6.142314 0.000000 10 N 15.685357 14.231594 13.667622 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815401 15.418380 12 C 1.321871 2.198724 1.341240 7.191554 14.597065 13 C 3.609427 2.431935 1.454778 4.897532 12.343166 14 C 4.488325 2.867609 2.438336 3.775515 11.377343 15 C 4.920702 3.702451 3.267603 3.605462 10.987190 16 C 5.561555 4.195174 4.197731 4.017272 11.127068 17 C 6.137016 5.131216 5.121686 4.814081 11.366389 18 C 6.382974 5.788930 5.479121 5.081138 11.230723 19 C 5.594178 5.257311 4.679319 5.042630 11.460208 20 C 4.696083 4.176222 3.468325 4.537828 11.505046 21 C 5.778296 4.326981 3.755865 2.409768 9.955302 22 C 7.086853 5.391579 5.042476 1.300380 8.874982 23 C 9.194617 7.252164 7.177536 2.308080 7.765982 24 C 9.303398 7.563168 7.249566 1.377761 6.863454 25 C 10.631010 8.975585 8.576604 2.459708 5.388455 26 C 11.808600 10.034606 9.740157 3.741298 4.831502 27 C 13.043613 11.336925 10.975909 4.879893 3.508956 28 C 13.217001 11.684068 11.179744 5.072738 2.596025 29 C 12.186427 10.799161 10.191798 4.226262 3.509488 30 C 10.858127 9.424812 8.850830 2.840426 4.833000 31 C 14.578864 13.092917 12.552491 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570251 16.176786 33 H 2.152620 3.226325 2.129031 7.332847 14.510746 34 H 5.896211 4.207663 4.476576 4.108959 11.209553 35 H 7.424180 6.873131 6.558873 5.486173 10.942590 36 H 6.020604 4.873112 4.030343 2.567509 9.719334 37 H 10.054172 8.029587 8.069868 3.351359 7.730142 38 H 11.848011 9.945573 9.786070 4.095846 5.635114 39 H 13.955088 12.176420 11.879926 5.845409 3.488080 40 H 12.507349 11.277449 10.570517 4.860663 3.489044 41 H 10.080364 8.798066 8.124235 2.466768 5.651412 42 H 3.931694 3.305277 2.069824 4.942952 12.127850 43 H 4.146697 2.794006 2.086120 5.117235 12.439578 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060384 3.622115 1.516442 0.000000 15 C 4.639591 4.124004 2.681373 1.558979 0.000000 16 C 5.038927 5.058932 3.891799 2.586688 1.482521 17 C 5.741060 5.744809 4.982674 3.820428 2.455131 18 C 6.290697 5.863789 5.295754 4.364615 2.818145 19 C 5.728219 4.914947 4.479237 3.863549 2.420393 20 C 4.797762 3.855399 3.152172 2.664904 1.472724 21 C 5.476498 4.791349 2.596610 1.470540 1.576499 22 C 6.613603 6.176332 3.880153 2.616507 2.672596 23 C 8.507808 8.406010 6.081573 4.784516 4.870061 24 C 8.800164 8.378475 6.033400 4.829403 4.727103 25 C 10.200043 9.648550 7.311284 6.184448 5.969991 26 C 11.284429 10.870026 8.488997 7.328772 7.190641 27 C 12.577293 12.062438 9.693885 8.580502 8.369470 28 C 12.886581 12.165951 9.871593 8.846076 8.513318 29 C 11.959503 11.097359 8.888211 7.934190 7.521168 30 C 10.593854 9.792717 7.559969 6.563195 6.186600 31 C 14.286223 13.505079 11.233784 10.244267 9.875972 32 H 1.080321 3.136817 4.463654 4.876408 5.404421 33 H 3.152183 1.080358 2.873084 4.069456 4.440970 34 H 5.143188 5.496498 4.171192 2.767089 2.224958 35 H 7.355668 6.912059 6.324330 5.354476 3.798217 36 H 5.945235 4.882838 2.758697 2.182528 2.210378 37 H 9.280295 9.329207 7.024291 5.723890 5.842382 38 H 11.211069 10.983553 8.586105 7.380688 7.361922 39 H 13.430252 13.002559 10.608917 9.474834 9.309601 40 H 12.390271 11.378771 9.275654 8.418261 7.923450 41 H 9.917773 8.981329 6.849027 5.938962 5.478840 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900250 3.168012 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636093 3.732629 4.058231 3.631792 2.650237 22 C 3.090799 4.137322 4.655365 4.585756 3.876530 23 C 4.717308 5.573250 6.314643 6.618038 6.136129 24 C 4.828361 5.572139 6.005390 6.185103 5.775194 25 C 6.087129 6.657049 6.902200 7.105861 6.843753 26 C 7.162901 7.720528 8.079702 8.393257 8.150258 27 C 8.370686 8.825316 9.051673 9.365705 9.214164 28 C 8.646620 9.003000 9.003562 9.226780 9.159929 29 C 7.790596 8.121038 7.973816 8.082310 8.028723 30 C 6.477362 6.906835 6.855344 6.938458 6.787337 31 C 10.013429 10.298367 10.215798 10.443282 10.444344 32 H 5.561193 6.184726 6.860856 6.453670 5.634480 33 H 5.549150 6.153401 6.028659 4.910517 3.897405 34 H 1.082964 2.109904 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388276 4.375734 3.700084 2.727556 37 H 5.537138 6.335500 7.166600 7.576998 7.139972 38 H 7.215569 7.847157 8.389612 8.767534 8.461559 39 H 9.234984 9.690686 9.989244 10.361385 10.210532 40 H 8.286197 8.528821 8.200490 8.226100 8.248228 41 H 5.925157 6.329708 6.127256 6.074089 5.923731 42 H 4.313665 5.252705 5.269972 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098631 4.722051 3.021737 2.507080 1.401264 27 C 7.283859 5.974243 4.405095 3.778344 2.422013 28 C 7.450531 6.306124 5.207204 4.267448 2.792431 29 C 6.489403 5.518433 4.953961 3.764837 2.422049 30 C 5.127726 4.132242 3.772893 2.485695 1.400650 31 C 8.831538 7.726902 6.621071 5.705511 4.230507 32 H 6.302927 7.329216 9.053120 9.467233 10.897100 33 H 5.004376 6.455924 8.790444 8.600206 9.774262 34 H 2.961721 3.061185 4.264153 4.677294 6.023780 35 H 4.871057 5.274419 6.687670 6.291478 7.003223 36 H 1.085495 2.131790 4.486834 3.912320 4.945763 37 H 4.931673 3.482993 1.080118 2.212501 2.944769 38 H 6.293837 4.840721 2.721579 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951830 6.156564 5.897186 4.634957 3.406515 41 H 4.471693 3.734287 4.039988 2.676527 2.147024 42 H 2.751395 4.143530 6.477888 6.199783 7.344957 43 H 3.084929 4.113278 6.090406 6.132854 7.408627 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919760 13.240234 13.622350 12.748784 11.372912 33 H 11.053132 12.175973 12.160677 11.019272 9.770202 34 H 6.953240 8.232145 8.680511 7.968024 6.638344 35 H 8.128519 8.984381 8.856135 7.845388 6.853612 36 H 6.264972 7.329781 7.313116 6.227925 4.937235 37 H 2.911324 4.245371 5.282063 5.311279 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604370 9.719718 9.744396 8.660251 7.392388 43 H 8.499629 9.715690 9.968774 9.065214 7.750990 31 32 33 34 35 31 C 0.000000 32 H 15.035621 0.000000 33 H 13.451321 4.168234 0.000000 34 H 10.077271 5.535132 6.123587 0.000000 35 H 9.982432 7.894463 7.019745 4.186019 0.000000 36 H 8.632456 6.869216 4.860571 3.972652 5.117560 37 H 6.624293 9.746877 9.768082 4.956049 7.481315 38 H 4.586826 11.772944 11.263992 6.845315 8.501826 39 H 2.673777 14.053732 13.154544 9.015665 9.904728 40 H 2.673985 13.224188 11.203532 8.584174 8.006960 41 H 4.600514 10.744669 8.888640 6.237866 6.164587 42 H 11.052878 5.194038 2.567932 4.798252 6.240314 43 H 11.330558 4.807521 3.518187 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614229 2.249152 0.000000 39 H 8.328832 4.697408 2.460373 0.000000 40 H 6.550588 6.333410 4.958905 4.301268 0.000000 41 H 4.134827 4.787081 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832317 10.686545 8.928402 43 H 3.237849 6.969145 8.527018 10.582975 9.506593 41 42 43 41 H 0.000000 42 H 6.577344 0.000000 43 H 7.126978 1.780559 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): 0.3272158 0.0637436 0.0618388 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 2865.8966735571 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000023 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1191 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3329 325. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 -0.000000013 -0.000000206 -0.000001048 2 9 -0.000000213 0.000001483 0.000000329 3 9 -0.000000168 0.000001341 0.000000854 4 8 -0.000000141 0.000000887 -0.000000947 5 1 -0.000000210 0.000001366 -0.000001070 6 7 -0.000000297 0.000002703 -0.000000256 7 7 -0.000000289 0.000002068 -0.000000849 8 7 -0.000000207 0.000001647 -0.000000458 9 7 0.000000007 -0.000000724 0.000000072 10 7 0.000000447 -0.000003901 0.000000991 11 6 -0.000000354 0.000002606 -0.000000664 12 6 -0.000000203 0.000002140 0.000000020 13 6 -0.000000122 0.000001051 -0.000000318 14 6 -0.000000113 0.000000832 -0.000000388 15 6 -0.000000085 0.000000983 0.000000189 16 6 -0.000000082 0.000001075 0.000000028 17 6 -0.000000101 0.000001292 0.000000472 18 6 -0.000000046 0.000001384 0.000001108 19 6 -0.000000025 0.000001116 0.000001259 20 6 -0.000000113 0.000001265 0.000000758 21 6 -0.000000021 0.000000286 -0.000000075 22 6 0.000000020 -0.000000230 -0.000000330 23 6 0.000000071 -0.000000836 -0.000000843 24 6 0.000000120 -0.000001094 -0.000000356 25 6 0.000000196 -0.000001723 -0.000000083 26 6 0.000000251 -0.000002150 -0.000000437 27 6 0.000000280 -0.000002767 -0.000000154 28 6 0.000000317 -0.000002837 0.000000522 29 6 0.000000318 -0.000002405 0.000000779 30 6 0.000000229 -0.000001906 0.000000519 31 6 0.000000439 -0.000003455 0.000000728 32 1 -0.000000388 0.000002990 -0.000001011 33 1 -0.000000183 0.000001987 0.000000365 34 1 -0.000000148 0.000001036 -0.000000457 35 1 -0.000000084 0.000001147 0.000001483 36 1 0.000000005 0.000000061 0.000000290 37 1 0.000000075 -0.000001089 -0.000001243 38 1 0.000000192 -0.000002055 -0.000000864 39 1 0.000000314 -0.000003067 -0.000000394 40 1 0.000000337 -0.000002522 0.000001286 41 1 0.000000202 -0.000001524 0.000000824 42 1 -0.000000090 0.000000906 0.000000095 43 1 -0.000000126 0.000000839 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003901 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000033 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 172 DE= -9.09D-12 DEPred=-2.34D-11 R= 3.89D-01 Trust test= 3.89D-01 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.18211129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.26676814D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 -0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 0.00000 -0.00000 -0.00000 2.51659 R32 2.79248 0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 -0.00000 0.00000 -0.00000 -0.00000 2.58539 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 -0.00000 0.00000 -0.00000 -0.00000 2.78759 R37 2.64801 -0.00000 0.00000 0.00000 0.00000 2.64801 R38 2.64685 -0.00000 0.00000 -0.00000 -0.00000 2.64685 R39 2.61856 0.00000 0.00000 -0.00000 -0.00000 2.61856 R40 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R42 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 0.00000 0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 0.00000 0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 -0.00000 0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 -0.00000 0.00000 -0.00000 -0.00000 1.87034 A3 1.79467 -0.00000 0.00000 -0.00000 -0.00000 1.79467 A4 1.79475 -0.00000 0.00000 -0.00000 -0.00000 1.79475 A5 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A6 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A7 2.27403 -0.00000 0.00000 -0.00000 -0.00000 2.27402 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99894 0.00000 0.00000 0.00000 0.00000 1.99894 A10 2.15931 -0.00000 0.00000 0.00000 0.00000 2.15931 A11 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21673 0.00000 0.00000 -0.00000 -0.00000 2.21673 A14 2.14194 0.00000 0.00000 0.00000 0.00000 2.14194 A15 1.92480 -0.00000 0.00000 0.00000 0.00000 1.92480 A16 1.88779 -0.00000 0.00000 -0.00000 -0.00000 1.88779 A17 1.90383 0.00000 0.00000 0.00000 0.00000 1.90383 A18 1.96234 0.00000 0.00000 0.00000 0.00000 1.96234 A19 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A20 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A21 1.97927 -0.00000 0.00000 -0.00000 -0.00000 1.97927 A22 2.00717 -0.00000 0.00000 0.00000 0.00000 2.00717 A23 2.00148 -0.00000 0.00000 -0.00000 -0.00000 2.00148 A24 2.11791 0.00000 0.00000 0.00000 0.00000 2.11791 A25 2.10747 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2.45235 -0.00000 0.00000 0.00000 0.00000 2.45235 D42 -0.06735 -0.00000 0.00000 0.00000 0.00000 -0.06735 D43 0.07414 0.00000 0.00000 -0.00000 -0.00000 0.07413 D44 2.66745 0.00000 0.00000 -0.00000 -0.00000 2.66745 D45 -2.39448 0.00000 0.00000 -0.00000 -0.00000 -2.39448 D46 0.19883 0.00000 0.00000 -0.00000 -0.00000 0.19883 D47 -2.87590 -0.00000 0.00000 -0.00000 -0.00000 -2.87590 D48 0.28044 -0.00000 0.00000 -0.00000 -0.00000 0.28044 D49 -0.28707 -0.00000 0.00000 -0.00000 -0.00000 -0.28707 D50 2.86927 -0.00000 0.00000 -0.00000 -0.00000 2.86927 D51 2.29126 -0.00000 0.00000 -0.00000 -0.00000 2.29126 D52 -0.83559 0.00000 0.00000 -0.00000 -0.00000 -0.83559 D53 0.07328 -0.00000 0.00000 0.00000 0.00000 0.07328 D54 3.07233 -0.00000 0.00000 0.00000 0.00000 3.07233 D55 -2.47346 0.00000 0.00000 0.00001 0.00001 -2.47345 D56 0.52560 0.00000 0.00000 0.00000 0.00000 0.52560 D57 1.24221 0.00000 0.00000 0.00001 0.00001 1.24221 D58 -2.04193 0.00000 0.00000 0.00000 0.00000 -2.04192 D59 -0.20288 0.00000 0.00000 0.00000 0.00000 -0.20288 D60 -2.55640 0.00000 0.00000 0.00000 0.00000 -2.55640 D61 2.32291 0.00000 0.00000 0.00000 0.00000 2.32291 D62 -0.03062 0.00000 0.00000 0.00000 0.00000 -0.03061 D63 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D64 -0.20872 0.00000 0.00000 0.00000 0.00000 -0.20872 D65 -0.02157 0.00000 0.00000 -0.00000 -0.00000 -0.02157 D66 2.91803 0.00000 0.00000 -0.00000 -0.00000 2.91802 D67 -2.83055 -0.00000 0.00000 0.00000 0.00000 -2.83055 D68 0.51542 0.00000 0.00000 0.00000 0.00000 0.51542 D69 0.50887 -0.00000 0.00000 0.00000 0.00000 0.50887 D70 -2.42834 0.00000 0.00000 0.00000 0.00000 -2.42834 D71 -0.27323 -0.00000 0.00000 -0.00000 -0.00000 -0.27323 D72 2.64857 -0.00000 0.00000 -0.00000 -0.00000 2.64856 D73 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 D74 -0.25356 0.00000 0.00000 -0.00000 -0.00000 -0.25356 D75 -0.12378 0.00000 0.00000 0.00002 0.00002 -0.12377 D76 3.00471 0.00000 0.00000 0.00002 0.00002 3.00472 D77 1.19502 0.00000 0.00000 0.00001 0.00001 1.19504 D78 -1.95967 0.00000 0.00000 0.00001 0.00001 -1.95966 D79 -2.73951 0.00000 0.00000 0.00001 0.00001 -2.73950 D80 0.38897 0.00000 0.00000 0.00001 0.00001 0.38899 D81 0.00978 -0.00000 0.00000 -0.00000 -0.00000 0.00978 D82 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D83 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D84 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D85 -3.02172 -0.00000 0.00000 -0.00000 -0.00000 -3.02173 D86 0.12082 0.00000 0.00000 -0.00000 -0.00000 0.12082 D87 0.12779 0.00000 0.00000 -0.00000 -0.00000 0.12779 D88 -3.01285 0.00000 0.00000 -0.00000 -0.00000 -3.01285 D89 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D90 0.01647 0.00000 0.00000 0.00000 0.00000 0.01647 D91 0.00695 0.00000 0.00000 0.00000 0.00000 0.00695 D92 -3.12607 -0.00000 0.00000 -0.00000 -0.00000 -3.12607 D93 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D94 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D95 -0.00548 -0.00000 0.00000 -0.00000 -0.00000 -0.00548 D96 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 0.00000 0.00000 0.00000 0.00000 3.12956 D100 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 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 0.000019 0.000004 NO Predicted change in Energy=-7.289832D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618131 5.312588 7.284432 2 9 0 -1.113999 7.942127 3.832625 3 9 0 3.890593 9.618380 3.870321 4 8 0 3.106223 5.627730 4.901543 5 1 0 3.255435 5.388009 3.965263 6 7 0 5.272910 7.439831 0.955621 7 7 0 4.363242 6.039335 2.465095 8 7 0 4.956401 7.080645 3.087588 9 7 0 2.048750 7.544108 8.478211 10 7 0 -0.372938 9.400897 15.457658 11 6 0 4.576200 6.301035 1.187998 12 6 0 5.490159 7.904706 2.173831 13 6 0 4.935429 7.172739 4.539297 14 6 0 3.532499 6.929901 5.061230 15 6 0 2.417084 8.010126 4.922025 16 6 0 1.059373 7.519467 4.584770 17 6 0 0.115832 8.375078 4.148257 18 6 0 0.349402 9.805988 4.257561 19 6 0 1.638406 10.186028 4.202717 20 6 0 2.662347 9.349264 4.360355 21 6 0 3.065469 7.582006 6.293759 22 6 0 2.282570 6.923120 7.359868 23 6 0 0.985117 5.532053 8.862342 24 6 0 1.313420 6.768399 9.347573 25 6 0 0.950695 7.317984 10.667573 26 6 0 0.329363 6.523594 11.640421 27 6 0 -0.014661 7.054608 12.873217 28 6 0 0.265964 8.398117 13.149936 29 6 0 0.891191 9.200911 12.189862 30 6 0 1.229505 8.659365 10.958748 31 6 0 -0.087943 8.953644 14.428295 32 1 0 4.216055 5.648219 0.406193 33 1 0 6.011145 8.812953 2.439978 34 1 0 0.827466 6.468512 4.705282 35 1 0 -0.477386 10.443502 4.565414 36 1 0 3.693269 8.374094 6.689692 37 1 0 0.411235 4.748236 9.334513 38 1 0 0.117368 5.478758 11.441326 39 1 0 -0.494732 6.436556 13.623387 40 1 0 1.106740 10.240147 12.411407 41 1 0 1.713416 9.271415 10.207057 42 1 0 5.320190 8.149262 4.822490 43 1 0 5.578066 6.392563 4.956270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127765 0.000000 3 F 5.946435 5.277991 0.000000 4 O 2.826994 4.930445 4.195705 0.000000 5 H 3.701802 5.062911 4.278841 0.977932 0.000000 6 N 7.611598 7.022967 3.892602 4.852684 4.163907 7 N 5.593728 5.957426 3.873967 2.772326 1.975338 8 N 5.646555 6.176325 2.861593 2.970615 2.555116 9 N 2.567143 5.634081 5.378443 4.193246 5.145052 10 N 9.353088 11.739615 12.348740 11.737671 12.702107 11 C 6.847898 6.485800 4.320844 4.050258 3.207996 12 C 6.915918 6.809398 2.893677 4.278806 3.812739 13 C 4.690458 6.138967 2.742329 2.421625 2.517371 14 C 3.350095 4.911620 2.962164 1.379442 1.911894 15 C 3.673691 3.695939 2.421527 2.480150 2.914400 16 C 3.531388 2.338355 3.596065 2.805105 3.122434 17 C 4.633718 1.341475 3.983952 4.130109 4.337416 18 C 5.564375 2.407507 3.567238 5.047040 5.296131 19 C 5.766090 3.570406 2.346286 4.839517 5.068743 20 C 5.092678 4.064397 1.349498 3.786783 4.024848 21 C 2.868184 4.863622 3.271193 2.399817 3.204935 22 C 1.743842 5.001649 4.693305 2.898242 3.850504 23 C 1.714256 5.959261 7.075319 4.494016 5.399674 24 C 2.543381 6.138782 6.690628 4.927723 5.886100 25 C 3.989076 7.167219 7.754835 6.383601 7.345584 26 C 4.701287 8.065804 9.090353 7.343433 8.292135 27 C 6.077431 9.150330 10.142785 8.678911 9.634456 28 C 6.764096 9.429979 10.036844 9.153039 10.117110 29 C 6.301646 8.686123 8.853556 8.413893 9.368666 30 C 4.985232 7.535785 7.631965 7.028699 7.982168 31 C 8.197729 10.693184 11.302276 10.584111 11.548463 32 H 7.360165 6.738837 5.279043 4.630369 3.695603 33 H 7.417538 7.312010 2.681666 4.964224 4.653028 34 H 2.934847 2.588891 4.472313 2.436835 2.758650 35 H 6.173373 2.683121 4.499247 6.012229 6.312856 36 H 3.746029 5.608855 3.088048 3.329357 4.065823 37 H 2.444980 6.542021 8.104421 5.261910 6.109635 38 H 4.422631 8.091772 9.417739 7.191955 8.108466 39 H 6.775680 9.925182 11.156943 9.470567 10.413576 40 H 7.129392 9.154675 9.004809 9.037167 9.974843 41 H 4.921700 7.098919 6.709300 6.585198 7.511235 42 H 5.273815 6.513181 2.260239 3.356490 3.552826 43 H 4.718873 6.960420 3.799045 2.588044 2.717689 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185075 6.616553 6.142317 0.000000 10 N 15.685358 14.231591 13.667629 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418376 12 C 1.321871 2.198724 1.341240 7.191560 14.597074 13 C 3.609427 2.431936 1.454778 4.897538 12.343179 14 C 4.488328 2.867604 2.438336 3.775516 11.377345 15 C 4.920705 3.702438 3.267602 3.605455 10.987176 16 C 5.561561 4.195159 4.197732 4.017258 11.127039 17 C 6.137024 5.131200 5.121688 4.814062 11.366344 18 C 6.382980 5.788913 5.479121 5.081119 11.230675 19 C 5.594180 5.257292 4.679316 5.042616 11.460176 20 C 4.696083 4.176205 3.468321 4.537822 11.505032 21 C 5.778299 4.326975 3.755865 2.409768 9.955303 22 C 7.086855 5.391574 5.042477 1.300380 8.874982 23 C 9.194619 7.252160 7.177536 2.308080 7.765981 24 C 9.303400 7.563164 7.249568 1.377761 6.863453 25 C 10.631012 8.975581 8.576607 2.459708 5.388455 26 C 11.808603 10.034604 9.740161 3.741298 4.831501 27 C 13.043616 11.336923 10.975914 4.879893 3.508955 28 C 13.217002 11.684065 11.179749 5.072738 2.596025 29 C 12.186429 10.799157 10.191804 4.226262 3.509488 30 C 10.858128 9.424807 8.850834 2.840426 4.833000 31 C 14.578866 13.092914 12.552497 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176776 33 H 2.152619 3.226325 2.129031 7.332858 14.510762 34 H 5.896218 4.207652 4.476578 4.108946 11.209525 35 H 7.424187 6.873115 6.558873 5.486149 10.942528 36 H 6.020605 4.873108 4.030343 2.567513 9.719341 37 H 10.054174 8.029583 8.069867 3.351359 7.730141 38 H 11.848014 9.945572 9.786073 4.095846 5.635113 39 H 13.955091 12.176418 11.879931 5.845409 3.488080 40 H 12.507349 11.277444 10.570523 4.860663 3.489044 41 H 10.080365 8.798061 8.124239 2.466768 5.651412 42 H 3.931692 3.305276 2.069823 4.942958 12.127865 43 H 4.146696 2.794015 2.086120 5.117245 12.439601 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060383 3.622119 1.516442 0.000000 15 C 4.639583 4.124011 2.681372 1.558979 0.000000 16 C 5.038919 5.058943 3.891799 2.586688 1.482521 17 C 5.741051 5.744823 4.982674 3.820428 2.455131 18 C 6.290686 5.863803 5.295754 4.364615 2.818145 19 C 5.728205 4.914957 4.479235 3.863547 2.420391 20 C 4.797748 3.855406 3.152171 2.664903 1.472725 21 C 5.476495 4.791353 2.596611 1.470540 1.576498 22 C 6.613601 6.176336 3.880154 2.616507 2.672594 23 C 8.507806 8.406013 6.081573 4.784515 4.870059 24 C 8.800161 8.378480 6.033404 4.829403 4.727096 25 C 10.200040 9.648556 7.311291 6.184449 5.969982 26 C 11.284427 10.870032 8.489004 7.328773 7.190633 27 C 12.577290 12.062445 9.693894 8.580504 8.369460 28 C 12.886577 12.165959 9.871604 8.846077 8.513306 29 C 11.959498 11.097366 8.888222 7.934191 7.521155 30 C 10.593849 9.792724 7.559979 6.563196 6.186589 31 C 14.286218 13.505087 11.233796 10.244269 9.875959 32 H 1.080321 3.136817 4.463654 4.876405 5.404409 33 H 3.152182 1.080358 2.873083 4.069463 4.440987 34 H 5.143184 5.496508 4.171192 2.767089 2.224958 35 H 7.355658 6.912073 6.324329 5.354475 3.798217 36 H 5.945232 4.882841 2.758698 2.182528 2.210378 37 H 9.280293 9.329209 7.024290 5.723889 5.842381 38 H 11.211068 10.983559 8.586110 7.380688 7.361916 39 H 13.430250 13.002565 10.608926 9.474836 9.309592 40 H 12.390265 11.378779 9.275666 8.418262 7.923436 41 H 9.917767 8.981336 6.849037 5.938963 5.478828 42 H 4.144755 2.665350 1.087123 2.177080 2.908142 43 H 3.900255 3.168007 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453962 0.000000 19 C 2.755320 2.366588 1.344980 0.000000 20 C 2.442958 2.734733 2.359847 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631790 2.650238 22 C 3.090795 4.137316 4.655360 4.585752 3.876530 23 C 4.717304 5.573244 6.314639 6.618034 6.136129 24 C 4.828347 5.572121 6.005373 6.185091 5.775190 25 C 6.087110 6.657021 6.902172 7.105842 6.843745 26 C 7.162883 7.720500 8.079674 8.393239 8.150250 27 C 8.370663 8.825282 9.051639 9.365682 9.214154 28 C 8.646595 9.002961 9.003522 9.226752 9.159916 29 C 7.790569 8.120997 7.973773 8.082281 8.028710 30 C 6.477338 6.906799 6.855307 6.938433 6.787325 31 C 10.013401 10.298323 10.215753 10.443252 10.444330 32 H 5.561180 6.184710 6.860837 6.453649 5.634461 33 H 5.549170 6.153427 6.028687 4.910542 3.897426 34 H 1.082964 2.109905 3.401139 3.837984 3.432856 35 H 3.303329 2.191873 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375732 3.700083 2.727558 37 H 5.537135 6.335496 7.166598 7.576996 7.139973 38 H 7.215555 7.847135 8.389591 8.767520 8.461553 39 H 9.234963 9.690653 9.989211 10.361363 10.210522 40 H 8.286169 8.528777 8.200443 8.226068 8.248213 41 H 5.925133 6.329672 6.127218 6.074063 5.923719 42 H 4.313666 5.252706 5.269973 4.253006 2.952575 43 H 4.671885 5.866792 6.283199 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098631 4.722051 3.021736 2.507079 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127727 4.132242 3.772893 2.485695 1.400650 31 C 8.831539 7.726902 6.621071 5.705511 4.230506 32 H 6.302922 7.329212 9.053116 9.467227 10.897092 33 H 5.004385 6.455933 8.790451 8.600215 9.774273 34 H 2.961721 3.061180 4.264148 4.677280 6.023762 35 H 4.871054 5.274412 6.687663 6.291456 7.003187 36 H 1.085495 2.131791 4.486835 3.912323 4.945768 37 H 4.931673 3.482992 1.080118 2.212502 2.944769 38 H 6.293838 4.840720 2.721578 2.734504 2.162378 39 H 8.228640 6.868902 5.067112 4.654258 3.406319 40 H 6.951831 6.156564 5.897186 4.634957 3.406515 41 H 4.471694 3.734288 4.039988 2.676528 2.147024 42 H 2.751396 4.143531 6.477889 6.199788 7.344965 43 H 3.084930 4.113279 6.090406 6.132862 7.408640 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919754 13.240226 13.622341 12.748773 11.372902 33 H 11.053143 12.175985 12.160691 11.019287 9.770216 34 H 6.953222 8.232124 8.680487 7.967999 6.638321 35 H 8.128484 8.984337 8.856082 7.845332 6.853564 36 H 6.264976 7.329787 7.313122 6.227932 4.937241 37 H 2.911324 4.245370 5.282063 5.311279 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604379 9.719728 9.744409 8.660264 7.392399 43 H 8.499642 9.715706 9.968793 9.065234 7.751007 31 32 33 34 35 31 C 0.000000 32 H 15.035611 0.000000 33 H 13.451335 4.168234 0.000000 34 H 10.077244 5.535123 6.123605 0.000000 35 H 9.982373 7.894445 7.019773 4.186019 0.000000 36 H 8.632463 6.869212 4.860578 3.972651 5.117556 37 H 6.624292 9.746873 9.768088 4.956045 7.481311 38 H 4.586826 11.772940 11.264002 6.845301 8.501799 39 H 2.673777 14.053726 13.154556 9.015643 9.904685 40 H 2.673985 13.224175 11.203548 8.584148 8.006898 41 H 4.600514 10.744658 8.888654 6.237844 6.164538 42 H 11.052892 5.194036 2.567931 4.798252 6.240313 43 H 11.330580 4.807528 3.518178 4.757831 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614232 2.249150 0.000000 39 H 8.328837 4.697407 2.460373 0.000000 40 H 6.550596 6.333410 4.958905 4.301268 0.000000 41 H 4.134834 4.787082 4.295933 4.958191 2.483075 42 H 2.486738 7.484863 8.832324 10.686555 8.928417 43 H 3.237850 6.969144 8.527028 10.582992 9.506615 41 42 43 41 H 0.000000 42 H 6.577355 0.000000 43 H 7.126995 1.780559 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): 0.3272169 0.0637437 0.0618389 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 2865.8974882531 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000025 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2640. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2804 1431. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2640. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2114 1815. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000101 -0.000000139 -0.000000952 2 9 -0.000000026 0.000001549 0.000000339 3 9 0.000000040 0.000001499 0.000000830 4 8 -0.000000115 0.000001048 -0.000001083 5 1 -0.000000161 0.000001278 -0.000001080 6 7 -0.000000315 0.000002776 -0.000000137 7 7 -0.000000181 0.000001957 -0.000000911 8 7 -0.000000194 0.000001949 -0.000000104 9 7 0.000000201 -0.000000799 -0.000000255 10 7 0.000000543 -0.000003953 0.000000877 11 6 -0.000000361 0.000002438 -0.000000743 12 6 -0.000000260 0.000002040 -0.000000175 13 6 -0.000000148 0.000001026 -0.000000398 14 6 -0.000000173 0.000000746 -0.000000343 15 6 0.000000004 0.000000789 0.000000107 16 6 -0.000000237 0.000001228 0.000000032 17 6 -0.000000176 0.000001267 0.000000479 18 6 -0.000000112 0.000001033 0.000001193 19 6 -0.000000187 0.000001721 0.000001122 20 6 -0.000000209 0.000000856 0.000000939 21 6 -0.000000051 0.000000278 -0.000000033 22 6 0.000000031 -0.000000088 -0.000000203 23 6 0.000000055 -0.000000950 -0.000001077 24 6 0.000000087 -0.000001114 -0.000000229 25 6 0.000000177 -0.000001724 -0.000000040 26 6 0.000000200 -0.000002141 -0.000000428 27 6 0.000000298 -0.000002748 -0.000000129 28 6 0.000000391 -0.000002939 0.000000320 29 6 0.000000348 -0.000002398 0.000000743 30 6 0.000000233 -0.000001858 0.000000562 31 6 0.000000276 -0.000003323 0.000001115 32 1 -0.000000348 0.000002964 -0.000001031 33 1 -0.000000255 0.000002033 0.000000402 34 1 -0.000000124 0.000001074 -0.000000451 35 1 -0.000000030 0.000001122 0.000001405 36 1 -0.000000016 0.000000087 0.000000324 37 1 0.000000050 -0.000001091 -0.000001180 38 1 0.000000181 -0.000002074 -0.000000876 39 1 0.000000320 -0.000003056 -0.000000379 40 1 0.000000343 -0.000002533 0.000001312 41 1 0.000000216 -0.000001521 0.000000767 42 1 -0.000000113 0.000000887 0.000000120 43 1 -0.000000102 0.000000801 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003953 RMS 0.000001150 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 0.000000074 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 173 DE= 1.14D-11 DEPred=-7.29D-12 R=-1.56D+00 Trust test=-1.56D+00 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-9.63068915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.26676814D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 0.00000 0.00000 -0.00000 -0.00000 2.78304 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 -0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 0.00000 0.00000 2.54165 R30 2.05692 -0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 0.00000 0.00000 0.00000 2.51659 R32 2.79248 -0.00000 0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58539 0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78759 0.00000 0.00000 0.00000 0.00000 2.78759 R37 2.64801 0.00000 0.00000 -0.00000 -0.00000 2.64800 R38 2.64685 0.00000 0.00000 -0.00000 -0.00000 2.64685 R39 2.61856 0.00000 0.00000 0.00000 0.00000 2.61856 R40 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R41 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R43 2.64368 0.00000 0.00000 0.00000 0.00000 2.64368 R44 2.71757 0.00000 0.00000 0.00000 0.00000 2.71757 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A1 1.55344 0.00000 0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 0.00000 0.00000 0.00000 0.00000 1.87034 A3 1.79467 0.00000 0.00000 0.00000 0.00000 1.79467 A4 1.79475 0.00000 0.00000 0.00000 0.00000 1.79475 A5 1.91189 -0.00000 0.00000 -0.00000 -0.00000 1.91189 A6 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09724 A7 2.27402 0.00000 0.00000 0.00000 0.00000 2.27403 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99894 -0.00000 0.00000 -0.00000 -0.00000 1.99894 A10 2.15931 0.00000 0.00000 -0.00000 -0.00000 2.15931 A11 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21673 0.00000 0.00000 0.00000 0.00000 2.21673 A14 2.14194 -0.00000 0.00000 -0.00000 -0.00000 2.14194 A15 1.92480 0.00000 0.00000 -0.00000 -0.00000 1.92480 A16 1.88779 0.00000 0.00000 0.00000 0.00000 1.88779 A17 1.90383 -0.00000 0.00000 -0.00000 -0.00000 1.90382 A18 1.96234 -0.00000 0.00000 -0.00000 -0.00000 1.96234 A19 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A20 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A21 1.97927 0.00000 0.00000 0.00000 0.00000 1.97927 A22 2.00717 0.00000 0.00000 -0.00000 -0.00000 2.00717 A23 2.00148 0.00000 0.00000 0.00000 0.00000 2.00148 A24 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A25 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A26 2.03335 0.00000 0.00000 -0.00000 -0.00000 2.03334 A27 2.14713 -0.00000 0.00000 0.00000 0.00000 2.14713 A28 1.94625 -0.00000 0.00000 0.00000 0.00000 1.94626 A29 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A30 2.10631 -0.00000 0.00000 -0.00000 -0.00000 2.10631 A31 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A32 2.08516 -0.00000 0.00000 -0.00000 -0.00000 2.08516 A33 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A34 2.11021 -0.00000 0.00000 0.00000 0.00000 2.11022 A35 2.07440 -0.00000 0.00000 -0.00000 -0.00000 2.07440 A36 2.08110 0.00000 0.00000 -0.00000 -0.00000 2.08110 A37 2.01415 0.00000 0.00000 0.00001 0.00001 2.01416 A38 2.06650 -0.00000 0.00000 -0.00000 -0.00000 2.06650 A39 2.18219 -0.00000 0.00000 -0.00000 -0.00000 2.18219 A40 2.15858 -0.00000 0.00000 -0.00001 -0.00001 2.15857 A41 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06166 A42 2.13119 -0.00000 0.00000 -0.00000 -0.00000 2.13118 A43 2.08109 0.00000 0.00000 0.00001 0.00001 2.08110 A44 2.18367 0.00000 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2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A64 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A65 2.10262 0.00000 0.00000 -0.00000 -0.00000 2.10262 A66 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A67 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A68 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A69 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A70 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A71 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A74 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A75 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A76 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00907 0.00000 0.00000 0.00000 0.00000 0.00908 D2 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D3 -0.01021 -0.00000 0.00000 -0.00000 -0.00000 -0.01021 D4 3.12742 0.00000 0.00000 0.00001 0.00001 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2.45235 0.00000 0.00000 0.00000 0.00000 2.45235 D42 -0.06735 0.00000 0.00000 -0.00000 -0.00000 -0.06735 D43 0.07413 0.00000 0.00000 0.00001 0.00001 0.07414 D44 2.66745 -0.00000 0.00000 0.00000 0.00000 2.66745 D45 -2.39448 0.00000 0.00000 0.00001 0.00001 -2.39448 D46 0.19883 -0.00000 0.00000 0.00000 0.00000 0.19883 D47 -2.87590 0.00000 0.00000 0.00001 0.00001 -2.87589 D48 0.28044 0.00000 0.00000 0.00000 0.00000 0.28044 D49 -0.28707 0.00000 0.00000 0.00001 0.00001 -0.28706 D50 2.86927 0.00000 0.00000 0.00001 0.00001 2.86927 D51 2.29126 -0.00000 0.00000 0.00001 0.00001 2.29126 D52 -0.83559 -0.00000 0.00000 0.00000 0.00000 -0.83559 D53 0.07328 -0.00000 0.00000 -0.00001 -0.00001 0.07327 D54 3.07233 0.00000 0.00000 -0.00001 -0.00001 3.07233 D55 -2.47345 -0.00000 0.00000 -0.00002 -0.00002 -2.47347 D56 0.52560 -0.00000 0.00000 -0.00001 -0.00001 0.52559 D57 1.24221 -0.00000 0.00000 -0.00001 -0.00001 1.24220 D58 -2.04192 -0.00000 0.00000 -0.00001 -0.00001 -2.04193 D59 -0.20288 -0.00000 0.00000 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-0.00548 D96 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13749 D97 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 -0.00000 0.00000 0.00000 0.00000 3.12956 D100 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00785 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 -0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.393230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618097 5.312603 7.284422 2 9 0 -1.114003 7.942084 3.832569 3 9 0 3.890573 9.618399 3.870335 4 8 0 3.106227 5.627739 4.901544 5 1 0 3.255470 5.388006 3.965271 6 7 0 5.272920 7.439832 0.955635 7 7 0 4.363295 6.039318 2.465119 8 7 0 4.956408 7.080660 3.087604 9 7 0 2.048734 7.544114 8.478210 10 7 0 -0.372868 9.400882 15.457692 11 6 0 4.576253 6.301011 1.188020 12 6 0 5.490141 7.904730 2.173841 13 6 0 4.935422 7.172763 4.539311 14 6 0 3.532490 6.929913 5.061232 15 6 0 2.417065 8.010128 4.922011 16 6 0 1.059363 7.519453 4.584745 17 6 0 0.115819 8.375050 4.148212 18 6 0 0.349373 9.805962 4.257509 19 6 0 1.638373 10.186023 4.202681 20 6 0 2.662318 9.349267 4.360342 21 6 0 3.065443 7.582019 6.293754 22 6 0 2.282545 6.923132 7.359863 23 6 0 0.985092 5.532065 8.862335 24 6 0 1.313404 6.768405 9.347572 25 6 0 0.950693 7.317985 10.667578 26 6 0 0.329304 6.523613 11.640403 27 6 0 -0.014702 7.054623 12.873207 28 6 0 0.265998 8.398110 13.149956 29 6 0 0.891281 9.200886 12.189904 30 6 0 1.229577 8.659344 10.958782 31 6 0 -0.087889 8.953631 14.428324 32 1 0 4.216141 5.648171 0.406219 33 1 0 6.011087 8.813002 2.439982 34 1 0 0.827466 6.468495 4.705262 35 1 0 -0.477430 10.443469 4.565340 36 1 0 3.693232 8.374116 6.689688 37 1 0 0.411213 4.748246 9.334508 38 1 0 0.117245 5.478794 11.441284 39 1 0 -0.494818 6.436584 13.623358 40 1 0 1.106887 10.240105 12.411472 41 1 0 1.713531 9.271382 10.207108 42 1 0 5.320170 8.149291 4.822503 43 1 0 5.578063 6.392595 4.956294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127751 0.000000 3 F 5.946429 5.277996 0.000000 4 O 2.827003 4.930440 4.195708 0.000000 5 H 3.701815 5.062926 4.278854 0.977932 0.000000 6 N 7.611595 7.022947 3.892623 4.852673 4.163893 7 N 5.593738 5.957452 3.874006 2.772325 1.975333 8 N 5.646559 6.176319 2.861607 2.970611 2.555106 9 N 2.567143 5.634116 5.378432 4.193247 5.145058 10 N 9.353092 11.739713 12.348728 11.737674 12.702116 11 C 6.847901 6.485813 4.320884 4.050251 3.207985 12 C 6.915915 6.809368 2.893678 4.278796 3.812726 13 C 4.690466 6.138964 2.742330 2.421625 2.517363 14 C 3.350099 4.911618 2.962164 1.379441 1.911896 15 C 3.673687 3.695938 2.421525 2.480150 2.914412 16 C 3.531377 2.338355 3.596068 2.805102 3.122450 17 C 4.633706 1.341474 3.983955 4.130105 4.337431 18 C 5.564363 2.407506 3.567237 5.047036 5.296144 19 C 5.766087 3.570409 2.346285 4.839521 5.068760 20 C 5.092671 4.064395 1.349500 3.786784 4.024860 21 C 2.868185 4.863625 3.271183 2.399818 3.204939 22 C 1.743842 5.001660 4.693296 2.898246 3.850512 23 C 1.714255 5.959274 7.075310 4.494022 5.399685 24 C 2.543381 6.138818 6.690619 4.927728 5.886109 25 C 3.989077 7.167274 7.754825 6.383605 7.345592 26 C 4.701288 8.065821 9.090341 7.343440 8.292147 27 C 6.077433 9.150366 10.142772 8.678918 9.634467 28 C 6.764098 9.430062 10.036833 9.153041 10.117119 29 C 6.301648 8.686242 8.853547 8.413891 9.368672 30 C 4.985234 7.535897 7.631957 7.028698 7.982174 31 C 8.197732 10.693277 11.302266 10.584114 11.548472 32 H 7.360171 6.738868 5.279092 4.630364 3.695596 33 H 7.417530 7.311956 2.681633 4.964212 4.653013 34 H 2.934834 2.588891 4.472317 2.436832 2.758667 35 H 6.173364 2.683115 4.499246 6.012228 6.312870 36 H 3.746031 5.608858 3.088031 3.329358 4.065825 37 H 2.444979 6.542035 8.104414 5.261918 6.109648 38 H 4.422633 8.091744 9.417728 7.191968 8.108481 39 H 6.775682 9.925194 11.156929 9.470576 10.413588 40 H 7.129394 9.154826 9.004801 9.037163 9.974847 41 H 4.921700 7.099065 6.709294 6.585192 7.511239 42 H 5.273821 6.513178 2.260232 3.356489 3.552820 43 H 4.718887 6.960418 3.799045 2.588045 2.717676 6 7 8 9 10 6 N 0.000000 7 N 2.251088 0.000000 8 N 2.185058 1.350431 0.000000 9 N 8.185071 6.616560 6.142311 0.000000 10 N 15.685353 14.231596 13.667615 7.617409 0.000000 11 C 1.355088 1.320915 2.088251 7.815403 15.418384 12 C 1.321870 2.198724 1.341240 7.191550 14.597056 13 C 3.609427 2.431934 1.454777 4.897529 12.343156 14 C 4.488323 2.867613 2.438335 3.775515 11.377341 15 C 4.920699 3.702462 3.267602 3.605466 10.987198 16 C 5.561550 4.195186 4.197729 4.017279 11.127086 17 C 6.137008 5.131228 5.121683 4.814093 11.366419 18 C 6.382966 5.788942 5.479117 5.081152 11.230754 19 C 5.594176 5.257328 4.679320 5.042641 11.460228 20 C 4.696085 4.176238 3.468327 4.537830 11.505051 21 C 5.778295 4.326985 3.755863 2.409768 9.955301 22 C 7.086851 5.391583 5.042475 1.300379 8.874982 23 C 9.194616 7.252168 7.177536 2.308079 7.765986 24 C 9.303397 7.563172 7.249564 1.377761 6.863455 25 C 10.631008 8.975588 8.576601 2.459708 5.388457 26 C 11.808601 10.034614 9.740163 3.741301 4.831503 27 C 13.043614 11.336931 10.975912 4.879895 3.508957 28 C 13.216998 11.684070 11.179739 5.072738 2.596025 29 C 12.186422 10.799160 10.191785 4.226259 3.509489 30 C 10.858121 9.424811 8.850817 2.840422 4.833001 31 C 14.578862 13.092920 12.552485 6.477326 1.157949 32 H 2.151439 2.100885 3.128873 8.570256 16.176795 33 H 2.152620 3.226325 2.129030 7.332838 14.510730 34 H 5.896207 4.207674 4.476575 4.108964 11.209570 35 H 7.424172 6.873143 6.558870 5.486193 10.942635 36 H 6.020604 4.873116 4.030342 2.567505 9.719327 37 H 10.054171 8.029591 8.069868 3.351358 7.730148 38 H 11.848016 9.945586 9.786084 4.095852 5.635114 39 H 13.955090 12.176428 11.879934 5.845412 3.488082 40 H 12.507341 11.277445 10.570498 4.860658 3.489044 41 H 10.080356 8.798062 8.124214 2.466760 5.651413 42 H 3.931697 3.305278 2.069824 4.942946 12.127836 43 H 4.146696 2.793997 2.086118 5.117231 12.439564 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537506 0.000000 14 C 4.060385 3.622112 1.516442 0.000000 15 C 4.639597 4.123996 2.681373 1.558980 0.000000 16 C 5.038934 5.058922 3.891798 2.586687 1.482520 17 C 5.741067 5.744796 4.982672 3.820427 2.455130 18 C 6.290704 5.863775 5.295753 4.364615 2.818144 19 C 5.728232 4.914938 4.479240 3.863553 2.420396 20 C 4.797775 3.855394 3.152174 2.664905 1.472724 21 C 5.476500 4.791345 2.596610 1.470539 1.576499 22 C 6.613605 6.176328 3.880152 2.616508 2.672598 23 C 8.507810 8.406008 6.081573 4.784517 4.870062 24 C 8.800166 8.378471 6.033398 4.829403 4.727106 25 C 10.200046 9.648545 7.311280 6.184447 5.969996 26 C 11.284433 10.870029 8.489006 7.328777 7.190638 27 C 12.577297 12.062438 9.693890 8.580506 8.369469 28 C 12.886584 12.165944 9.871586 8.846074 8.513325 29 C 11.959505 11.097345 8.888191 7.934184 7.521183 30 C 10.593856 9.792704 7.559949 6.563189 6.186617 31 C 14.286227 13.505072 11.233776 10.244266 9.875980 32 H 1.080321 3.136817 4.463653 4.876411 5.404432 33 H 3.152183 1.080358 2.873086 4.069450 4.440953 34 H 5.143194 5.496490 4.171191 2.767087 2.224958 35 H 7.355675 6.912045 6.324330 5.354478 3.798218 36 H 5.945237 4.882836 2.758697 2.182529 2.210378 37 H 9.280297 9.329205 7.024291 5.723891 5.842384 38 H 11.211076 10.983564 8.586128 7.380698 7.361912 39 H 13.430256 13.002563 10.608929 9.474840 9.309595 40 H 12.390272 11.378751 9.275623 8.418251 7.923471 41 H 9.917774 8.981309 6.848993 5.938950 5.478866 42 H 4.144759 2.665354 1.087123 2.177079 2.908141 43 H 3.900243 3.168016 1.093400 2.117568 3.550985 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416463 1.453961 0.000000 19 C 2.755326 2.366592 1.344981 0.000000 20 C 2.442958 2.734731 2.359843 1.331721 0.000000 21 C 2.636092 3.732630 4.058232 3.631797 2.650237 22 C 3.090801 4.137326 4.655370 4.585762 3.876530 23 C 4.717309 5.573254 6.314647 6.618042 6.136128 24 C 4.828367 5.572150 6.005402 6.185113 5.775195 25 C 6.087139 6.657066 6.902217 7.105873 6.843756 26 C 7.162890 7.720513 8.079687 8.393248 8.150249 27 C 8.370680 8.825310 9.051667 9.365700 9.214158 28 C 8.646636 9.003026 9.003589 9.226797 9.159933 29 C 7.790630 8.121093 7.973874 8.082349 8.028738 30 C 6.477398 6.906891 6.855404 6.938499 6.787353 31 C 10.013446 10.298395 10.215828 10.443301 10.444349 32 H 5.561207 6.184741 6.860871 6.453690 5.634498 33 H 5.549130 6.153376 6.028630 4.910491 3.897386 34 H 1.082964 2.109904 3.401138 3.837990 3.432855 35 H 3.303328 2.191870 1.088475 2.162041 3.331263 36 H 3.478290 4.388278 4.375737 3.700089 2.727556 37 H 5.537141 6.335505 7.166605 7.577004 7.139972 38 H 7.215539 7.847114 8.389570 8.767509 8.461542 39 H 9.234967 9.690662 9.989220 10.361369 10.210520 40 H 8.286246 8.528899 8.200575 8.226157 8.248252 41 H 5.925214 6.329795 6.127351 6.074155 5.923760 42 H 4.313664 5.252704 5.269971 4.253009 2.952577 43 H 4.671885 5.866791 6.283198 5.520796 4.195073 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424020 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865410 3.587578 2.539606 1.475131 0.000000 26 C 6.098634 4.722054 3.021736 2.507080 1.401264 27 C 7.283862 5.974245 4.405095 3.778345 2.422013 28 C 7.450531 6.306124 5.207207 4.267449 2.792432 29 C 6.489399 5.518431 4.953965 3.764838 2.422049 30 C 5.127721 4.132239 3.772896 2.485694 1.400650 31 C 8.831537 7.726903 6.621075 5.705513 4.230508 32 H 6.302931 7.329221 9.053124 9.467238 10.897106 33 H 5.004368 6.455917 8.790438 8.600198 9.774252 34 H 2.961719 3.061185 4.264154 4.677299 6.023789 35 H 4.871063 5.274428 6.687677 6.291496 7.003249 36 H 1.085495 2.131789 4.486833 3.912318 4.945759 37 H 4.931672 3.482992 1.080119 2.212501 2.944770 38 H 6.293846 4.840727 2.721576 2.734506 2.162378 39 H 8.228644 6.868905 5.067113 4.654259 3.406319 40 H 6.951822 6.156561 5.897190 4.634958 3.406516 41 H 4.471683 3.734282 4.039991 2.676527 2.147024 42 H 2.751394 4.143528 6.477886 6.199779 7.344950 43 H 3.084930 4.113278 6.090407 6.132852 7.408621 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790767 2.407897 1.386857 0.000000 31 C 3.721766 2.455601 1.438076 2.455694 3.722907 32 H 11.919765 13.240239 13.622358 12.748793 11.372921 33 H 11.053131 12.175969 12.160664 11.019249 9.770180 34 H 6.953229 8.232140 8.680526 7.968055 6.638376 35 H 8.128506 8.984378 8.856174 7.845467 6.853691 36 H 6.264978 7.329784 7.313109 6.227909 4.937217 37 H 2.911320 4.245370 5.282067 5.311285 4.313314 38 H 1.084557 2.133318 3.385866 3.874729 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393864 2.147683 1.083428 42 H 8.604378 9.719721 9.744385 8.660225 7.392363 43 H 8.499645 9.715700 9.968763 9.065183 7.750959 31 32 33 34 35 31 C 0.000000 32 H 15.035630 0.000000 33 H 13.451306 4.168234 0.000000 34 H 10.077287 5.535144 6.123571 0.000000 35 H 9.982475 7.894477 7.019716 4.186018 0.000000 36 H 8.632450 6.869221 4.860564 3.972650 5.117567 37 H 6.624298 9.746881 9.768077 4.956052 7.481324 38 H 4.586826 11.772948 11.264003 6.845285 8.501778 39 H 2.673778 14.053736 13.154546 9.015648 9.904702 40 H 2.673985 13.224198 11.203500 8.584218 8.007072 41 H 4.600516 10.744680 8.888608 6.237916 6.164710 42 H 11.052866 5.194040 2.567935 4.798250 6.240316 43 H 11.330546 4.807513 3.518196 4.757831 7.295986 36 37 38 39 40 36 H 0.000000 37 H 5.560004 0.000000 38 H 6.614244 2.249138 0.000000 39 H 8.328840 4.697405 2.460372 0.000000 40 H 6.550565 6.333418 4.958905 4.301268 0.000000 41 H 4.134797 4.787088 4.295933 4.958190 2.483075 42 H 2.486735 7.484862 8.832340 10.686557 8.928365 43 H 3.237850 6.969146 8.527055 10.582998 9.506547 41 42 43 41 H 0.000000 42 H 6.577302 0.000000 43 H 7.126926 1.780559 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): 0.3272148 0.0637435 0.0618389 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 2865.8959890895 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000002 -0.000008 0.000005 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2966 862. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3329 325. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000198 0.000000049 -0.000001206 2 9 -0.000000441 0.000001355 0.000000281 3 9 -0.000000343 0.000001120 0.000000925 4 8 -0.000000296 0.000000556 -0.000000503 5 1 -0.000000256 0.000001487 -0.000001128 6 7 -0.000000346 0.000002446 -0.000000369 7 7 -0.000000371 0.000001978 -0.000000485 8 7 -0.000000176 0.000001189 -0.000001068 9 7 0.000000071 -0.000000501 0.000000299 10 7 0.000000406 -0.000003917 0.000001107 11 6 -0.000000061 0.000003167 -0.000000877 12 6 -0.000000382 0.000002484 0.000000293 13 6 -0.000000129 0.000001057 -0.000000168 14 6 0.000000162 0.000001189 -0.000000424 15 6 -0.000000643 0.000000985 0.000000406 16 6 0.000000097 0.000000858 -0.000000048 17 6 0.000000252 0.000001681 0.000000498 18 6 -0.000000410 0.000001529 0.000000988 19 6 -0.000000120 0.000000577 0.000001465 20 6 0.000000551 0.000001642 0.000000536 21 6 -0.000000033 0.000000108 0.000000018 22 6 -0.000000121 -0.000000534 -0.000000632 23 6 -0.000000081 -0.000000986 -0.000000507 24 6 0.000000180 -0.000001129 -0.000000680 25 6 0.000000167 -0.000001709 -0.000000038 26 6 0.000000111 -0.000002291 -0.000000125 27 6 0.000000299 -0.000002785 -0.000000220 28 6 0.000000286 -0.000002752 0.000000640 29 6 0.000000243 -0.000002463 0.000000946 30 6 0.000000270 -0.000001623 0.000000581 31 6 0.000000631 -0.000003544 0.000000161 32 1 -0.000000395 0.000002968 -0.000000898 33 1 -0.000000110 0.000001897 0.000000273 34 1 -0.000000142 0.000001085 -0.000000443 35 1 -0.000000017 0.000001172 0.000001510 36 1 0.000000061 0.000000029 0.000000129 37 1 0.000000088 -0.000001105 -0.000001335 38 1 0.000000208 -0.000002034 -0.000000891 39 1 0.000000344 -0.000003075 -0.000000438 40 1 0.000000334 -0.000002539 0.000001222 41 1 0.000000168 -0.000001516 0.000000871 42 1 -0.000000042 0.000000943 0.000000015 43 1 -0.000000215 0.000000952 -0.000000683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003917 RMS 0.000001167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000477 RMS 0.000000124 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 174 DE= 4.18D-11 DEPred=-3.39D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.97152508D-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: 0.29770 0.70230 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 -0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 -0.00000 2.55018 R5 1.84802 0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 0.00000 2.49797 R9 2.55195 -0.00000 -0.00000 0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 0.00000 2.74913 R13 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0.01647 D91 0.00695 0.00000 0.00000 -0.00000 0.00000 0.00695 D92 -3.12607 -0.00000 0.00000 0.00000 0.00001 -3.12607 D93 3.13518 -0.00000 -0.00000 0.00000 -0.00000 3.13518 D94 -0.00504 -0.00000 -0.00000 0.00000 -0.00000 -0.00504 D95 -0.00548 -0.00000 -0.00000 -0.00000 -0.00000 -0.00548 D96 3.13749 0.00000 -0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 -0.00000 0.00000 -0.00000 -0.00358 D98 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12956 0.00000 -0.00000 -0.00000 -0.00000 3.12956 D100 -0.00785 0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14058 D103 3.13611 -0.00000 -0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 0.00000 -0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 -0.00000 0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.270907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618093 5.312604 7.284420 2 9 0 -1.113998 7.942112 3.832574 3 9 0 3.890588 9.618391 3.870333 4 8 0 3.106219 5.627736 4.901544 5 1 0 3.255452 5.388006 3.965270 6 7 0 5.272919 7.439828 0.955634 7 7 0 4.363279 6.039317 2.465113 8 7 0 4.956407 7.080649 3.087602 9 7 0 2.048737 7.544113 8.478210 10 7 0 -0.372882 9.400879 15.457687 11 6 0 4.576237 6.301014 1.188015 12 6 0 5.490148 7.904717 2.173842 13 6 0 4.935423 7.172750 4.539310 14 6 0 3.532490 6.929908 5.061232 15 6 0 2.417072 8.010130 4.922014 16 6 0 1.059366 7.519464 4.584747 17 6 0 0.115828 8.375070 4.148218 18 6 0 0.349390 9.805980 4.257519 19 6 0 1.638394 10.186029 4.202691 20 6 0 2.662334 9.349268 4.360346 21 6 0 3.065448 7.582015 6.293756 22 6 0 2.282546 6.923130 7.359863 23 6 0 0.985087 5.532066 8.862333 24 6 0 1.313403 6.768405 9.347571 25 6 0 0.950691 7.317985 10.667577 26 6 0 0.329351 6.523597 11.640421 27 6 0 -0.014658 7.054607 12.873223 28 6 0 0.265990 8.398109 13.149953 29 6 0 0.891225 9.200900 12.189882 30 6 0 1.229525 8.659359 10.958762 31 6 0 -0.087900 8.953629 14.428319 32 1 0 4.216115 5.648183 0.406212 33 1 0 6.011108 8.812980 2.439985 34 1 0 0.827463 6.468508 4.705261 35 1 0 -0.477406 10.443492 4.565356 36 1 0 3.693243 8.374107 6.689691 37 1 0 0.411200 4.748251 9.334503 38 1 0 0.117337 5.478766 11.441318 39 1 0 -0.494735 6.436556 13.623390 40 1 0 1.106792 10.240131 12.411435 41 1 0 1.713442 9.271408 10.207073 42 1 0 5.320178 8.149275 4.822502 43 1 0 5.578060 6.392577 4.956291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127755 0.000000 3 F 5.946429 5.277994 0.000000 4 O 2.826999 4.930442 4.195707 0.000000 5 H 3.701809 5.062920 4.278851 0.977932 0.000000 6 N 7.611594 7.022946 3.892614 4.852677 4.163898 7 N 5.593735 5.957444 3.873996 2.772327 1.975337 8 N 5.646557 6.176319 2.861603 2.970613 2.555110 9 N 2.567143 5.634112 5.378436 4.193245 5.145055 10 N 9.353089 11.739698 12.348735 11.737671 12.702111 11 C 6.847899 6.485805 4.320871 4.050254 3.207990 12 C 6.915914 6.809371 2.893675 4.278799 3.812730 13 C 4.690464 6.138964 2.742329 2.421625 2.517366 14 C 3.350098 4.911619 2.962163 1.379442 1.911895 15 C 3.673687 3.695938 2.421526 2.480150 2.914408 16 C 3.531379 2.338355 3.596067 2.805103 3.122444 17 C 4.633709 1.341475 3.983953 4.130107 4.337425 18 C 5.564365 2.407506 3.567238 5.047038 5.296140 19 C 5.766085 3.570407 2.346286 4.839519 5.068754 20 C 5.092672 4.064396 1.349499 3.786784 4.024856 21 C 2.868184 4.863625 3.271186 2.399817 3.204937 22 C 1.743842 5.001660 4.693298 2.898243 3.850508 23 C 1.714255 5.959274 7.075313 4.494019 5.399680 24 C 2.543381 6.138815 6.690623 4.927724 5.886104 25 C 3.989076 7.167268 7.754829 6.383602 7.345588 26 C 4.701287 8.065848 9.090347 7.343433 8.292139 27 C 6.077432 9.150385 10.142779 8.678911 9.634460 28 C 6.764096 9.430050 10.036839 9.153038 10.117114 29 C 6.301646 8.686199 8.853551 8.413891 9.368670 30 C 4.985233 7.535853 7.631960 7.028698 7.982171 31 C 8.197730 10.693262 11.302272 10.584111 11.548467 32 H 7.360168 6.738855 5.279077 4.630367 3.695599 33 H 7.417531 7.311966 2.681638 4.964215 4.653018 34 H 2.934838 2.588891 4.472315 2.436833 2.758660 35 H 6.173365 2.683117 4.499247 6.012229 6.312865 36 H 3.746031 5.608858 3.088036 3.329357 4.065824 37 H 2.444980 6.542032 8.104415 5.261914 6.109642 38 H 4.422632 8.091800 9.417734 7.191956 8.108470 39 H 6.775681 9.925233 11.156937 9.470568 10.413580 40 H 7.129393 9.154761 9.004805 9.037165 9.974847 41 H 4.921699 7.098991 6.709295 6.585196 7.511239 42 H 5.273820 6.513178 2.260233 3.356489 3.552822 43 H 4.718884 6.960419 3.799044 2.588045 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185070 6.616559 6.142313 0.000000 10 N 15.685354 14.231595 13.667619 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815401 15.418382 12 C 1.321871 2.198724 1.341240 7.191551 14.597061 13 C 3.609427 2.431935 1.454778 4.897531 12.343162 14 C 4.488323 2.867611 2.438335 3.775515 11.377342 15 C 4.920699 3.702457 3.267603 3.605464 10.987194 16 C 5.561549 4.195179 4.197729 4.017277 11.127079 17 C 6.137007 5.131221 5.121684 4.814089 11.366407 18 C 6.382966 5.788935 5.479119 5.081147 11.230741 19 C 5.594173 5.257318 4.679319 5.042635 11.460220 20 C 4.696081 4.176230 3.468326 4.537829 11.505050 21 C 5.778294 4.326983 3.755864 2.409768 9.955301 22 C 7.086851 5.391581 5.042476 1.300380 8.874982 23 C 9.194615 7.252166 7.177536 2.308080 7.765983 24 C 9.303396 7.563170 7.249565 1.377761 6.863454 25 C 10.631008 8.975586 8.576602 2.459708 5.388456 26 C 11.808599 10.034608 9.740157 3.741298 4.831502 27 C 13.043612 11.336927 10.975908 4.879893 3.508956 28 C 13.216998 11.684069 11.179742 5.072738 2.596025 29 C 12.186425 10.799162 10.191795 4.226262 3.509489 30 C 10.858124 9.424813 8.850827 2.840426 4.833000 31 C 14.578862 13.092918 12.552489 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570252 16.176790 33 H 2.152620 3.226326 2.129031 7.332842 14.510738 34 H 5.896206 4.207668 4.476575 4.108964 11.209563 35 H 7.424172 6.873136 6.558872 5.486185 10.942616 36 H 6.020603 4.873114 4.030343 2.567507 9.719331 37 H 10.054170 8.029589 8.069868 3.351359 7.730144 38 H 11.848010 9.945576 9.786071 4.095847 5.635114 39 H 13.955086 12.176422 11.879926 5.845409 3.488081 40 H 12.507346 11.277449 10.570513 4.860662 3.489044 41 H 10.080361 8.798067 8.124230 2.466767 5.651412 42 H 3.931694 3.305277 2.069824 4.942950 12.127844 43 H 4.146698 2.794002 2.086119 5.117233 12.439571 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060385 3.622113 1.516442 0.000000 15 C 4.639593 4.123998 2.681373 1.558980 0.000000 16 C 5.038928 5.058924 3.891798 2.586688 1.482520 17 C 5.741059 5.744799 4.982673 3.820427 2.455131 18 C 6.290697 5.863779 5.295753 4.364615 2.818145 19 C 5.728223 4.914939 4.479238 3.863550 2.420394 20 C 4.797766 3.855394 3.152173 2.664904 1.472724 21 C 5.476498 4.791346 2.596610 1.470539 1.576499 22 C 6.613603 6.176329 3.880153 2.616507 2.672597 23 C 8.507808 8.406008 6.081573 4.784516 4.870061 24 C 8.800164 8.378472 6.033399 4.829403 4.727104 25 C 10.200044 9.648547 7.311282 6.184447 5.969994 26 C 11.284430 10.870024 8.488997 7.328773 7.190642 27 C 12.577294 12.062435 9.693884 8.580502 8.369472 28 C 12.886582 12.165947 9.871590 8.846075 8.513322 29 C 11.959504 11.097353 8.888205 7.934188 7.521173 30 C 10.593855 9.792712 7.559964 6.563193 6.186605 31 C 14.286224 13.505075 11.233781 10.244267 9.875977 32 H 1.080321 3.136817 4.463653 4.876409 5.404425 33 H 3.152183 1.080358 2.873085 4.069452 4.440961 34 H 5.143188 5.496491 4.171191 2.767088 2.224958 35 H 7.355669 6.912049 6.324330 5.354477 3.798218 36 H 5.945235 4.882836 2.758697 2.182528 2.210378 37 H 9.280295 9.329205 7.024291 5.723891 5.842382 38 H 11.211070 10.983553 8.586108 7.380689 7.361922 39 H 13.430253 13.002557 10.608917 9.474835 9.309602 40 H 12.390272 11.378765 9.275646 8.418258 7.923457 41 H 9.917774 8.981323 6.849020 5.938959 5.478847 42 H 4.144757 2.665352 1.087123 2.177080 2.908142 43 H 3.900248 3.168015 1.093400 2.117568 3.550985 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755324 2.366590 1.344981 0.000000 20 C 2.442958 2.734731 2.359845 1.331720 0.000000 21 C 2.636093 3.732630 4.058232 3.631794 2.650237 22 C 3.090801 4.137325 4.655368 4.585759 3.876530 23 C 4.717310 5.573254 6.314647 6.618040 6.136129 24 C 4.828365 5.572147 6.005398 6.185108 5.775195 25 C 6.087135 6.657061 6.902211 7.105868 6.843755 26 C 7.162904 7.720533 8.079707 8.393261 8.150258 27 C 8.370690 8.825325 9.051682 9.365710 9.214165 28 C 8.646630 9.003016 9.003579 9.226790 9.159932 29 C 7.790608 8.121058 7.973838 8.082324 8.028728 30 C 6.477374 6.906855 6.855365 6.938472 6.787341 31 C 10.013439 10.298384 10.215816 10.443293 10.444348 32 H 5.561197 6.184729 6.860860 6.453677 5.634487 33 H 5.549138 6.153386 6.028642 4.910501 3.897393 34 H 1.082964 2.109904 3.401138 3.837987 3.432856 35 H 3.303329 2.191871 1.088475 2.162041 3.331265 36 H 3.478290 4.388277 4.375736 3.700086 2.727555 37 H 5.537140 6.335503 7.166603 7.577000 7.139972 38 H 7.215568 7.847157 8.389612 8.767534 8.461557 39 H 9.234987 9.690691 9.989249 10.361388 10.210532 40 H 8.286213 8.528846 8.200518 8.226118 8.248235 41 H 5.925173 6.329733 6.127283 6.074107 5.923738 42 H 4.313665 5.252705 5.269972 4.253008 2.952576 43 H 4.671885 5.866791 6.283198 5.520793 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865410 3.587578 2.539605 1.475132 0.000000 26 C 6.098631 4.722052 3.021737 2.507080 1.401264 27 C 7.283860 5.974243 4.405095 3.778344 2.422013 28 C 7.450531 6.306124 5.207205 4.267448 2.792432 29 C 6.489402 5.518433 4.953962 3.764837 2.422049 30 C 5.127725 4.132241 3.772893 2.485695 1.400650 31 C 8.831538 7.726903 6.621072 5.705512 4.230507 32 H 6.302928 7.329218 9.053121 9.467234 10.897102 33 H 5.004371 6.455920 8.790440 8.600201 9.774256 34 H 2.961721 3.061186 4.264155 4.677298 6.023787 35 H 4.871061 5.274425 6.687675 6.291489 7.003239 36 H 1.085495 2.131790 4.486834 3.912319 4.945762 37 H 4.931673 3.482993 1.080118 2.212501 2.944770 38 H 6.293839 4.840722 2.721579 2.734505 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951828 6.156564 5.897187 4.634958 3.406515 41 H 4.471691 3.734286 4.039988 2.676527 2.147024 42 H 2.751396 4.143530 6.477888 6.199782 7.344954 43 H 3.084930 4.113277 6.090406 6.132853 7.408623 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919761 13.240235 13.622353 12.748787 11.372915 33 H 11.053128 12.175968 12.160670 11.019264 9.770194 34 H 6.953243 8.232150 8.680520 7.968035 6.638355 35 H 8.128528 8.984394 8.856158 7.845418 6.853640 36 H 6.264972 7.329781 7.313113 6.227921 4.937230 37 H 2.911324 4.245371 5.282064 5.311280 4.313309 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604370 9.719716 9.744392 8.660244 7.392382 43 H 8.499629 9.715688 9.968768 9.065205 7.750981 31 32 33 34 35 31 C 0.000000 32 H 15.035625 0.000000 33 H 13.451314 4.168234 0.000000 34 H 10.077280 5.535135 6.123578 0.000000 35 H 9.982457 7.894466 7.019728 4.186018 0.000000 36 H 8.632454 6.869218 4.860566 3.972652 5.117564 37 H 6.624294 9.746878 9.768079 4.956051 7.481320 38 H 4.586826 11.772945 11.263991 6.845314 8.501827 39 H 2.673777 14.053734 13.154540 9.015667 9.904737 40 H 2.673985 13.224192 11.203521 8.584188 8.006997 41 H 4.600515 10.744673 8.888630 6.237880 6.164623 42 H 11.052874 5.194038 2.567932 4.798251 6.240316 43 H 11.330552 4.807518 3.518192 4.757831 7.295985 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614231 2.249150 0.000000 39 H 8.328832 4.697408 2.460373 0.000000 40 H 6.550583 6.333411 4.958905 4.301268 0.000000 41 H 4.134820 4.787082 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832320 10.686545 8.928393 43 H 3.237850 6.969145 8.527022 10.582976 9.506581 41 42 43 41 H 0.000000 42 H 6.577334 0.000000 43 H 7.126966 1.780559 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): 0.3272154 0.0637435 0.0618388 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 2865.8964127305 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 920 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 730 585. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000035 -0.000000283 -0.000001082 2 9 -0.000000116 0.000001487 0.000000355 3 9 -0.000000023 0.000001338 0.000000798 4 8 -0.000000170 0.000000835 -0.000000896 5 1 -0.000000215 0.000001385 -0.000001073 6 7 -0.000000271 0.000002720 -0.000000424 7 7 -0.000000226 0.000002137 -0.000000785 8 7 -0.000000291 0.000001499 -0.000000574 9 7 -0.000000049 -0.000000672 0.000000265 10 7 0.000000467 -0.000003915 0.000000989 11 6 -0.000000365 0.000002590 -0.000000608 12 6 -0.000000228 0.000002196 0.000000215 13 6 -0.000000107 0.000001061 -0.000000343 14 6 -0.000000019 0.000000881 -0.000000453 15 6 -0.000000087 0.000000893 0.000000236 16 6 -0.000000065 0.000001044 0.000000021 17 6 -0.000000258 0.000001408 0.000000420 18 6 0.000000037 0.000001407 0.000001103 19 6 -0.000000077 0.000000933 0.000001283 20 6 -0.000000269 0.000001436 0.000000763 21 6 0.000000009 0.000000293 -0.000000134 22 6 -0.000000058 -0.000000298 -0.000000288 23 6 0.000000080 -0.000000799 -0.000000775 24 6 0.000000153 -0.000001081 -0.000000460 25 6 0.000000169 -0.000001736 -0.000000048 26 6 0.000000276 -0.000002123 -0.000000495 27 6 0.000000239 -0.000002854 -0.000000194 28 6 0.000000326 -0.000002860 0.000000494 29 6 0.000000380 -0.000002351 0.000000774 30 6 0.000000238 -0.000001978 0.000000467 31 6 0.000000410 -0.000003402 0.000000781 32 1 -0.000000378 0.000002978 -0.000001026 33 1 -0.000000177 0.000002002 0.000000340 34 1 -0.000000149 0.000000982 -0.000000442 35 1 -0.000000077 0.000001153 0.000001494 36 1 0.000000044 0.000000100 0.000000290 37 1 0.000000095 -0.000001068 -0.000001279 38 1 0.000000156 -0.000002027 -0.000000871 39 1 0.000000274 -0.000003055 -0.000000390 40 1 0.000000368 -0.000002514 0.000001311 41 1 0.000000224 -0.000001528 0.000000860 42 1 -0.000000084 0.000000914 0.000000097 43 1 -0.000000151 0.000000869 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003915 RMS 0.000001149 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 0.000000060 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 175 DE= -7.73D-12 DEPred=-3.27D-11 R= 2.36D-01 Trust test= 2.36D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-6.41278314D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.30441 0.69559 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 -0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 -0.00000 0.00000 0.00000 2.18821 R16 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 -0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 -0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 -0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 0.00000 -0.00000 0.00000 2.04651 R28 2.74759 0.00000 -0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 0.00000 -0.00000 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-0.00000 0.01647 D91 0.00695 0.00000 -0.00000 0.00000 -0.00000 0.00695 D92 -3.12607 -0.00000 -0.00000 -0.00000 -0.00000 -3.12607 D93 3.13518 -0.00000 0.00000 -0.00000 0.00000 3.13518 D94 -0.00504 -0.00000 0.00000 -0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 0.00000 -0.00000 0.00000 -0.00548 D96 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13749 D97 -0.00358 -0.00000 0.00000 -0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D99 3.12956 0.00000 0.00000 0.00000 0.00000 3.12956 D100 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00785 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14058 0.00000 -0.00000 0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 -0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 -0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 -0.00000 0.00061 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 0.000028 0.000004 NO Predicted change in Energy=-2.171156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618142 5.312586 7.284435 2 9 0 -1.114002 7.942107 3.832627 3 9 0 3.890582 9.618384 3.870315 4 8 0 3.106233 5.627732 4.901547 5 1 0 3.255448 5.388008 3.965268 6 7 0 5.272900 7.439836 0.955618 7 7 0 4.363256 6.039330 2.465099 8 7 0 4.956402 7.080651 3.087587 9 7 0 2.048751 7.544110 8.478211 10 7 0 -0.372933 9.400898 15.457660 11 6 0 4.576207 6.301031 1.188000 12 6 0 5.490146 7.904717 2.173827 13 6 0 4.935430 7.172750 4.539295 14 6 0 3.532502 6.929905 5.061230 15 6 0 2.417082 8.010125 4.922025 16 6 0 1.059372 7.519459 4.584771 17 6 0 0.115827 8.375065 4.148257 18 6 0 0.349390 9.805976 4.257560 19 6 0 1.638392 10.186021 4.202715 20 6 0 2.662338 9.349263 4.360353 21 6 0 3.065470 7.582009 6.293759 22 6 0 2.282574 6.923121 7.359869 23 6 0 0.985126 5.532051 8.862344 24 6 0 1.313422 6.768399 9.347573 25 6 0 0.950695 7.317985 10.667573 26 6 0 0.329323 6.523607 11.640405 27 6 0 -0.014700 7.054621 12.873201 28 6 0 0.265966 8.398119 13.149936 29 6 0 0.891232 9.200900 12.189878 30 6 0 1.229545 8.659354 10.958763 31 6 0 -0.087939 8.953645 14.428296 32 1 0 4.216070 5.648207 0.406198 33 1 0 6.011121 8.812972 2.439969 34 1 0 0.827471 6.468502 4.705284 35 1 0 -0.477401 10.443487 4.565413 36 1 0 3.693267 8.374101 6.689691 37 1 0 0.411250 4.748230 9.334517 38 1 0 0.117292 5.478781 11.441296 39 1 0 -0.494803 6.436578 13.623358 40 1 0 1.106812 10.240127 12.411435 41 1 0 1.713486 9.271395 10.207084 42 1 0 5.320185 8.149276 4.822485 43 1 0 5.578072 6.392579 4.956272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127764 0.000000 3 F 5.946435 5.277990 0.000000 4 O 2.826992 4.930446 4.195706 0.000000 5 H 3.701800 5.062915 4.278843 0.977932 0.000000 6 N 7.611594 7.022961 3.892600 4.852682 4.163905 7 N 5.593729 5.957436 3.873974 2.772327 1.975339 8 N 5.646554 6.176326 2.861595 2.970615 2.555115 9 N 2.567143 5.634080 5.378444 4.193245 5.145051 10 N 9.353089 11.739619 12.348741 11.737670 12.702106 11 C 6.847896 6.485804 4.320848 4.050257 3.207995 12 C 6.915914 6.809389 2.893671 4.278804 3.812737 13 C 4.690458 6.138967 2.742329 2.421626 2.517370 14 C 3.350094 4.911621 2.962164 1.379442 1.911895 15 C 3.673690 3.695939 2.421527 2.480150 2.914402 16 C 3.531387 2.338355 3.596064 2.805105 3.122438 17 C 4.633717 1.341475 3.983951 4.130110 4.337420 18 C 5.564374 2.407507 3.567238 5.047041 5.296136 19 C 5.766088 3.570405 2.346286 4.839517 5.068746 20 C 5.092677 4.064397 1.349498 3.786784 4.024850 21 C 2.868183 4.863623 3.271194 2.399817 3.204935 22 C 1.743841 5.001649 4.693306 2.898241 3.850503 23 C 1.714255 5.959259 7.075319 4.494014 5.399673 24 C 2.543381 6.138780 6.690629 4.927722 5.886098 25 C 3.989076 7.167216 7.754836 6.383600 7.345583 26 C 4.701287 8.065775 9.090352 7.343434 8.292136 27 C 6.077431 9.150305 10.142784 8.678912 9.634456 28 C 6.764096 9.429980 10.036845 9.153037 10.117110 29 C 6.301647 8.686148 8.853560 8.413889 9.368665 30 C 4.985233 7.535813 7.631969 7.028696 7.982166 31 C 8.197730 10.693186 11.302277 10.584110 11.548462 32 H 7.360164 6.738846 5.279049 4.630369 3.695602 33 H 7.417533 7.311995 2.681653 4.964221 4.653026 34 H 2.934846 2.588891 4.472312 2.436836 2.758653 35 H 6.173372 2.683121 4.499247 6.012230 6.312860 36 H 3.746029 5.608856 3.088050 3.329356 4.065823 37 H 2.444979 6.542021 8.104421 5.261908 6.109632 38 H 4.422631 8.091718 9.417737 7.191959 8.108468 39 H 6.775680 9.925142 11.156941 9.470569 10.413577 40 H 7.129393 9.154718 9.004814 9.037162 9.974841 41 H 4.921701 7.098972 6.709306 6.585192 7.511233 42 H 5.273816 6.513179 2.260237 3.356490 3.552825 43 H 4.718874 6.960421 3.799044 2.588045 2.717689 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616556 6.142317 0.000000 10 N 15.685357 14.231593 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088249 7.815399 15.418377 12 C 1.321871 2.198724 1.341240 7.191558 14.597071 13 C 3.609427 2.431936 1.454778 4.897538 12.343178 14 C 4.488326 2.867608 2.438337 3.775516 11.377345 15 C 4.920703 3.702446 3.267604 3.605454 10.987176 16 C 5.561556 4.195168 4.197732 4.017257 11.127040 17 C 6.137019 5.131211 5.121689 4.814061 11.366345 18 C 6.382977 5.788925 5.479124 5.081118 11.230675 19 C 5.594178 5.257303 4.679319 5.042614 11.460175 20 C 4.696080 4.176214 3.468324 4.537821 11.505031 21 C 5.778297 4.326979 3.755866 2.409768 9.955302 22 C 7.086853 5.391577 5.042477 1.300380 8.874982 23 C 9.194616 7.252161 7.177536 2.308080 7.765982 24 C 9.303398 7.563166 7.249568 1.377761 6.863454 25 C 10.631010 8.975584 8.576608 2.459708 5.388455 26 C 11.808603 10.034609 9.740167 3.741300 4.831501 27 C 13.043615 11.336927 10.975919 4.879894 3.508955 28 C 13.217001 11.684067 11.179749 5.072738 2.596025 29 C 12.186425 10.799157 10.191799 4.226260 3.509488 30 C 10.858124 9.424808 8.850830 2.840424 4.833000 31 C 14.578864 13.092916 12.552497 6.477325 1.157949 32 H 2.151439 2.100884 3.128871 8.570246 16.176777 33 H 2.152619 3.226326 2.129031 7.332854 14.510757 34 H 5.896213 4.207659 4.476577 4.108946 11.209527 35 H 7.424184 6.873127 6.558876 5.486148 10.942529 36 H 6.020605 4.873111 4.030344 2.567513 9.719340 37 H 10.054170 8.029582 8.069866 3.351359 7.730144 38 H 11.848016 9.945579 9.786084 4.095850 5.635113 39 H 13.955091 12.176423 11.879939 5.845411 3.488080 40 H 12.507345 11.277443 10.570515 4.860660 3.489045 41 H 10.080360 8.798060 8.124230 2.466763 5.651412 42 H 3.931692 3.305277 2.069823 4.942959 12.127865 43 H 4.146698 2.794012 2.086120 5.117244 12.439597 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060383 3.622116 1.516442 0.000000 15 C 4.639587 4.124006 2.681372 1.558979 0.000000 16 C 5.038923 5.058936 3.891799 2.586689 1.482521 17 C 5.741056 5.744815 4.982674 3.820428 2.455131 18 C 6.290693 5.863796 5.295755 4.364616 2.818146 19 C 5.728212 4.914951 4.479235 3.863546 2.420390 20 C 4.797754 3.855400 3.152171 2.664903 1.472725 21 C 5.476496 4.791350 2.596611 1.470540 1.576498 22 C 6.613601 6.176333 3.880155 2.616507 2.672593 23 C 8.507805 8.406010 6.081574 4.784515 4.870058 24 C 8.800161 8.378477 6.033405 4.829403 4.727095 25 C 10.200040 9.648554 7.311292 6.184449 5.969981 26 C 11.284428 10.870035 8.489014 7.328777 7.190626 27 C 12.577291 12.062446 9.693902 8.580506 8.369454 28 C 12.886577 12.165956 9.871604 8.846077 8.513305 29 C 11.959498 11.097359 8.888214 7.934188 7.521160 30 C 10.593850 9.792717 7.559970 6.563193 6.186595 31 C 14.286219 13.505084 11.233795 10.244269 9.875958 32 H 1.080321 3.136817 4.463654 4.876407 5.404415 33 H 3.152182 1.080358 2.873083 4.069459 4.440977 34 H 5.143185 5.496501 4.171192 2.767089 2.224958 35 H 7.355666 6.912066 6.324329 5.354476 3.798217 36 H 5.945233 4.882840 2.758698 2.182528 2.210378 37 H 9.280290 9.329205 7.024290 5.723888 5.842380 38 H 11.211070 10.983566 8.586128 7.380695 7.361904 39 H 13.430251 13.002569 10.608938 9.474840 9.309582 40 H 12.390265 11.378769 9.275651 8.418257 7.923445 41 H 9.917768 8.981325 6.849019 5.938957 5.478841 42 H 4.144755 2.665349 1.087123 2.177080 2.908141 43 H 3.900254 3.168011 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416465 1.453962 0.000000 19 C 2.755319 2.366587 1.344980 0.000000 20 C 2.442958 2.734732 2.359848 1.331720 0.000000 21 C 2.636092 3.732628 4.058229 3.631789 2.650238 22 C 3.090795 4.137316 4.655360 4.585750 3.876530 23 C 4.717302 5.573242 6.314636 6.618031 6.136128 24 C 4.828346 5.572118 6.005370 6.185088 5.775188 25 C 6.087108 6.657019 6.902169 7.105839 6.843744 26 C 7.162867 7.720476 8.079650 8.393221 8.150242 27 C 8.370650 8.825263 9.051618 9.365666 9.214147 28 C 8.646595 9.002961 9.003520 9.226750 9.159915 29 C 7.790582 8.121017 7.973793 8.082294 8.028716 30 C 6.477353 6.906822 6.855330 6.938448 6.787333 31 C 10.013401 10.298324 10.215753 10.443250 10.444329 32 H 5.561186 6.184719 6.860849 6.453660 5.634469 33 H 5.549159 6.153413 6.028672 4.910528 3.897413 34 H 1.082964 2.109905 3.401139 3.837983 3.432856 35 H 3.303330 2.191873 1.088474 2.162041 3.331266 36 H 3.478290 4.388275 4.375733 3.700082 2.727558 37 H 5.537134 6.335495 7.166597 7.576994 7.139972 38 H 7.215526 7.847094 8.389550 8.767492 8.461539 39 H 9.234942 9.690621 9.989178 10.361339 10.210511 40 H 8.286191 8.528811 8.200479 8.226092 8.248226 41 H 5.925163 6.329716 6.127265 6.074095 5.923736 42 H 4.313665 5.252705 5.269972 4.253004 2.952573 43 H 4.671886 5.866792 6.283199 5.520790 4.195069 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098634 4.722053 3.021735 2.507080 1.401264 27 C 7.283862 5.974244 4.405093 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267448 2.792431 29 C 6.489402 5.518432 4.953963 3.764838 2.422049 30 C 5.127724 4.132241 3.772895 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302924 7.329213 9.053115 9.467227 10.897093 33 H 5.004380 6.455929 8.790447 8.600212 9.774270 34 H 2.961721 3.061181 4.264147 4.677279 6.023761 35 H 4.871054 5.274411 6.687660 6.291452 7.003183 36 H 1.085495 2.131792 4.486836 3.912324 4.945768 37 H 4.931672 3.482992 1.080118 2.212502 2.944771 38 H 6.293843 4.840724 2.721574 2.734505 2.162378 39 H 8.228643 6.868904 5.067111 4.654258 3.406319 40 H 6.951826 6.156563 5.897189 4.634958 3.406515 41 H 4.471688 3.734285 4.039991 2.676528 2.147024 42 H 2.751397 4.143533 6.477891 6.199790 7.344967 43 H 3.084929 4.113279 6.090407 6.132863 7.408640 26 27 28 29 30 26 C 0.000000 27 C 1.385682 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919753 13.240226 13.622342 12.748776 11.372905 33 H 11.053145 12.175986 12.160687 11.019277 9.770206 34 H 6.953207 8.232112 8.680488 7.968012 6.638336 35 H 8.128454 8.984311 8.856080 7.845358 6.853592 36 H 6.264983 7.329792 7.313121 6.227926 4.937234 37 H 2.911321 4.245369 5.282066 5.311284 4.313313 38 H 1.084556 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604391 9.719738 9.744409 8.660256 7.392390 43 H 8.499657 9.715718 9.968791 9.065219 7.750991 31 32 33 34 35 31 C 0.000000 32 H 15.035613 0.000000 33 H 13.451331 4.168234 0.000000 34 H 10.077246 5.535126 6.123595 0.000000 35 H 9.982373 7.894457 7.019758 4.186019 0.000000 36 H 8.632462 6.869214 4.860575 3.972652 5.117556 37 H 6.624295 9.746870 9.768084 4.956044 7.481310 38 H 4.586826 11.772938 11.264010 6.845273 8.501748 39 H 2.673777 14.053724 13.154561 9.015624 9.904644 40 H 2.673985 13.224180 11.203533 8.584169 8.006944 41 H 4.600514 10.744663 8.888638 6.237872 6.164595 42 H 11.052893 5.194036 2.567930 4.798252 6.240312 43 H 11.330577 4.807526 3.518183 4.757832 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614244 2.249141 0.000000 39 H 8.328845 4.697405 2.460372 0.000000 40 H 6.550585 6.333416 4.958905 4.301268 0.000000 41 H 4.134819 4.787088 4.295933 4.958191 2.483074 42 H 2.486739 7.484864 8.832345 10.686571 8.928401 43 H 3.237848 6.969143 8.527056 10.583011 9.506590 41 42 43 41 H 0.000000 42 H 6.577336 0.000000 43 H 7.126965 1.780558 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): 0.3272169 0.0637437 0.0618389 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 2865.8974845331 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000053 -0.000035 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2365 1477. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2518 1760. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 -0.000000141 -0.000000285 -0.000000933 2 9 -0.000000014 0.000001570 0.000000355 3 9 -0.000000090 0.000001514 0.000000852 4 8 -0.000000040 0.000001107 -0.000001293 5 1 -0.000000180 0.000001242 -0.000001060 6 7 -0.000000317 0.000002812 -0.000000085 7 7 -0.000000236 0.000002082 -0.000001092 8 7 -0.000000198 0.000002117 0.000000121 9 7 0.000000039 -0.000000931 -0.000000205 10 7 0.000000500 -0.000003906 0.000000912 11 6 -0.000000511 0.000002217 -0.000000713 12 6 -0.000000088 0.000001881 -0.000000200 13 6 -0.000000135 0.000001025 -0.000000415 14 6 -0.000000224 0.000000746 -0.000000351 15 6 0.000000189 0.000000793 -0.000000038 16 6 -0.000000253 0.000001276 0.000000080 17 6 -0.000000337 0.000001058 0.000000476 18 6 0.000000086 0.000001062 0.000001213 19 6 0.000000056 0.000001719 0.000001069 20 6 -0.000000394 0.000000927 0.000000899 21 6 -0.000000043 0.000000365 0.000000032 22 6 0.000000128 -0.000000009 -0.000000175 23 6 0.000000156 -0.000000715 -0.000001109 24 6 0.000000048 -0.000001109 -0.000000047 25 6 0.000000224 -0.000001714 -0.000000112 26 6 0.000000342 -0.000002039 -0.000000602 27 6 0.000000320 -0.000002586 -0.000000040 28 6 0.000000355 -0.000002939 0.000000381 29 6 0.000000288 -0.000002440 0.000000777 30 6 0.000000160 -0.000002073 0.000000521 31 6 0.000000314 -0.000003418 0.000001008 32 1 -0.000000369 0.000002993 -0.000001088 33 1 -0.000000269 0.000002051 0.000000437 34 1 -0.000000134 0.000001038 -0.000000467 35 1 -0.000000110 0.000001163 0.000001454 36 1 -0.000000037 0.000000117 0.000000372 37 1 0.000000034 -0.000001101 -0.000001151 38 1 0.000000192 -0.000002109 -0.000000861 39 1 0.000000318 -0.000003061 -0.000000380 40 1 0.000000323 -0.000002535 0.000001312 41 1 0.000000221 -0.000001516 0.000000755 42 1 -0.000000127 0.000000876 0.000000156 43 1 -0.000000048 0.000000737 -0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003906 RMS 0.000001154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000082 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 176 DE= -8.59D-11 DEPred=-2.17D-11 R= 3.96D+00 Trust test= 3.96D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-6.98779112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.76674 0.23326 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 -0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 -0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 0.00000 -0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 -0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 0.00000 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0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 0.00000 0.00061 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 0.000010 0.000004 NO Predicted change in Energy=-9.179829D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618123 5.312592 7.284430 2 9 0 -1.114002 7.942104 3.832610 3 9 0 3.890582 9.618388 3.870325 4 8 0 3.106228 5.627733 4.901544 5 1 0 3.255452 5.388008 3.965266 6 7 0 5.272911 7.439833 0.955624 7 7 0 4.363263 6.039329 2.465104 8 7 0 4.956403 7.080653 3.087592 9 7 0 2.048745 7.544110 8.478211 10 7 0 -0.372914 9.400894 15.457669 11 6 0 4.576220 6.301027 1.188005 12 6 0 5.490150 7.904718 2.173833 13 6 0 4.935427 7.172751 4.539301 14 6 0 3.532497 6.929906 5.061230 15 6 0 2.417077 8.010125 4.922019 16 6 0 1.059369 7.519458 4.584762 17 6 0 0.115825 8.375063 4.148243 18 6 0 0.349387 9.805974 4.257545 19 6 0 1.638390 10.186024 4.202705 20 6 0 2.662333 9.349265 4.360350 21 6 0 3.065461 7.582011 6.293757 22 6 0 2.282563 6.923124 7.359867 23 6 0 0.985112 5.532056 8.862340 24 6 0 1.313416 6.768401 9.347573 25 6 0 0.950695 7.317984 10.667575 26 6 0 0.329329 6.523605 11.640409 27 6 0 -0.014690 7.054618 12.873208 28 6 0 0.265975 8.398116 13.149942 29 6 0 0.891236 9.200899 12.189882 30 6 0 1.229544 8.659354 10.958765 31 6 0 -0.087925 8.953641 14.428305 32 1 0 4.216088 5.648200 0.406202 33 1 0 6.011119 8.812976 2.439976 34 1 0 0.827468 6.468502 4.705276 35 1 0 -0.477406 10.443484 4.565391 36 1 0 3.693255 8.374104 6.689690 37 1 0 0.411233 4.748238 9.334513 38 1 0 0.117299 5.478779 11.441301 39 1 0 -0.494788 6.436574 13.623366 40 1 0 1.106816 10.240126 12.411439 41 1 0 1.713481 9.271396 10.207084 42 1 0 5.320182 8.149277 4.822493 43 1 0 5.578067 6.392579 4.956277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127758 0.000000 3 F 5.946433 5.277993 0.000000 4 O 2.826998 4.930444 4.195706 0.000000 5 H 3.701807 5.062918 4.278846 0.977932 0.000000 6 N 7.611597 7.022961 3.892610 4.852680 4.163902 7 N 5.593732 5.957437 3.873982 2.772325 1.975336 8 N 5.646556 6.176324 2.861598 2.970613 2.555112 9 N 2.567143 5.634091 5.378439 4.193247 5.145054 10 N 9.353090 11.739646 12.348735 11.737673 12.702111 11 C 6.847899 6.485807 4.320859 4.050255 3.207991 12 C 6.915917 6.809388 2.893677 4.278802 3.812734 13 C 4.690461 6.138967 2.742329 2.421625 2.517368 14 C 3.350097 4.911620 2.962164 1.379442 1.911895 15 C 3.673690 3.695938 2.421526 2.480149 2.914404 16 C 3.531384 2.338355 3.596066 2.805104 3.122441 17 C 4.633713 1.341475 3.983953 4.130108 4.337423 18 C 5.564369 2.407507 3.567238 5.047039 5.296137 19 C 5.766088 3.570407 2.346286 4.839519 5.068750 20 C 5.092675 4.064396 1.349499 3.786783 4.024852 21 C 2.868184 4.863623 3.271190 2.399818 3.204937 22 C 1.743842 5.001652 4.693301 2.898243 3.850507 23 C 1.714255 5.959262 7.075315 4.494018 5.399679 24 C 2.543381 6.138791 6.690625 4.927725 5.886104 25 C 3.989076 7.167234 7.754831 6.383603 7.345587 26 C 4.701287 8.065797 9.090347 7.343437 8.292140 27 C 6.077432 9.150330 10.142779 8.678915 9.634461 28 C 6.764097 9.430004 10.036839 9.153040 10.117114 29 C 6.301647 8.686169 8.853553 8.413892 9.368669 30 C 4.985233 7.535831 7.631963 7.028698 7.982170 31 C 8.197731 10.693213 11.302272 10.584113 11.548466 32 H 7.360167 6.738852 5.279061 4.630367 3.695600 33 H 7.417535 7.311990 2.681653 4.964219 4.653022 34 H 2.934842 2.588891 4.472314 2.436834 2.758657 35 H 6.173368 2.683119 4.499247 6.012229 6.312862 36 H 3.746030 5.608855 3.088042 3.329357 4.065824 37 H 2.444979 6.542023 8.104418 5.261913 6.109640 38 H 4.422632 8.091740 9.417734 7.191962 8.108473 39 H 6.775681 9.925168 11.156936 9.470572 10.413582 40 H 7.129393 9.154739 9.004807 9.037164 9.974844 41 H 4.921700 7.098986 6.709299 6.585194 7.511236 42 H 5.273817 6.513180 2.260237 3.356489 3.552823 43 H 4.718879 6.960420 3.799045 2.588044 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616556 6.142315 0.000000 10 N 15.685356 14.231593 13.667624 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815400 15.418379 12 C 1.321871 2.198724 1.341240 7.191556 14.597067 13 C 3.609427 2.431936 1.454778 4.897535 12.343171 14 C 4.488326 2.867608 2.438336 3.775516 11.377344 15 C 4.920703 3.702447 3.267602 3.605459 10.987184 16 C 5.561557 4.195170 4.197731 4.017265 11.127055 17 C 6.137019 5.131212 5.121686 4.814071 11.366367 18 C 6.382976 5.788925 5.479120 5.081128 11.230699 19 C 5.594179 5.257306 4.679318 5.042623 11.460192 20 C 4.696084 4.176218 3.468323 4.537824 11.505037 21 C 5.778297 4.326979 3.755864 2.409768 9.955302 22 C 7.086854 5.391578 5.042476 1.300380 8.874982 23 C 9.194618 7.252163 7.177536 2.308080 7.765983 24 C 9.303399 7.563167 7.249567 1.377761 6.863454 25 C 10.631010 8.975584 8.576605 2.459708 5.388456 26 C 11.808603 10.034609 9.740164 3.741299 4.831502 27 C 13.043616 11.336927 10.975915 4.879894 3.508956 28 C 13.217001 11.684067 11.179746 5.072738 2.596025 29 C 12.186425 10.799157 10.191795 4.226260 3.509489 30 C 10.858125 9.424808 8.850827 2.840424 4.833000 31 C 14.578864 13.092916 12.552493 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570249 16.176783 33 H 2.152620 3.226325 2.129031 7.332851 14.510750 34 H 5.896214 4.207661 4.476576 4.108952 11.209540 35 H 7.424183 6.873127 6.558873 5.486161 10.942560 36 H 6.020605 4.873111 4.030343 2.567510 9.719336 37 H 10.054172 8.029586 8.069867 3.351358 7.730144 38 H 11.848016 9.945579 9.786081 4.095850 5.635114 39 H 13.955091 12.176423 11.879935 5.845410 3.488081 40 H 12.507345 11.277443 10.570511 4.860660 3.489044 41 H 10.080361 8.798060 8.124227 2.466764 5.651412 42 H 3.931694 3.305277 2.069824 4.942954 12.127855 43 H 4.146696 2.794008 2.086120 5.117240 12.439589 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060384 3.622116 1.516442 0.000000 15 C 4.639588 4.124005 2.681372 1.558979 0.000000 16 C 5.038925 5.058935 3.891799 2.586688 1.482521 17 C 5.741059 5.744814 4.982674 3.820428 2.455131 18 C 6.290694 5.863793 5.295754 4.364615 2.818144 19 C 5.728216 4.914950 4.479237 3.863549 2.420393 20 C 4.797758 3.855401 3.152172 2.664904 1.472724 21 C 5.476497 4.791350 2.596611 1.470540 1.576499 22 C 6.613603 6.176333 3.880154 2.616507 2.672595 23 C 8.507807 8.406011 6.081574 4.784516 4.870060 24 C 8.800163 8.378477 6.033403 4.829404 4.727100 25 C 10.200042 9.648552 7.311287 6.184449 5.969987 26 C 11.284430 10.870033 8.489009 7.328776 7.190632 27 C 12.577293 12.062444 9.693896 8.580506 8.369461 28 C 12.886579 12.165954 9.871598 8.846076 8.513313 29 C 11.959500 11.097357 8.888209 7.934188 7.521167 30 C 10.593851 9.792715 7.559965 6.563193 6.186601 31 C 14.286222 13.505082 11.233790 10.244268 9.875966 32 H 1.080321 3.136817 4.463654 4.876408 5.404418 33 H 3.152183 1.080358 2.873084 4.069458 4.440973 34 H 5.143188 5.496501 4.171192 2.767089 2.224958 35 H 7.355666 6.912063 6.324329 5.354476 3.798217 36 H 5.945234 4.882839 2.758698 2.182529 2.210378 37 H 9.280294 9.329207 7.024291 5.723890 5.842381 38 H 11.211072 10.983564 8.586123 7.380695 7.361911 39 H 13.430253 13.002567 10.608932 9.474839 9.309589 40 H 12.390267 11.378766 9.275646 8.418257 7.923452 41 H 9.917769 8.981323 6.849015 5.938956 5.478846 42 H 4.144757 2.665352 1.087123 2.177080 2.908142 43 H 3.900250 3.168011 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366590 1.344980 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636092 3.732628 4.058229 3.631792 2.650238 22 C 3.090797 4.137318 4.655362 4.585755 3.876530 23 C 4.717304 5.573245 6.314638 6.618035 6.136128 24 C 4.828353 5.572128 6.005380 6.185097 5.775191 25 C 6.087118 6.657034 6.902184 7.105851 6.843748 26 C 7.162879 7.720494 8.079667 8.393235 8.150246 27 C 8.370664 8.825282 9.051638 9.365682 9.214152 28 C 8.646608 9.002981 9.003541 9.226765 9.159921 29 C 7.790594 8.121035 7.973812 8.082308 8.028721 30 C 6.477363 6.906837 6.855346 6.938460 6.787337 31 C 10.013416 10.298346 10.215775 10.443267 10.444336 32 H 5.561191 6.184724 6.860852 6.453666 5.634475 33 H 5.549155 6.153408 6.028665 4.910523 3.897410 34 H 1.082964 2.109905 3.401139 3.837987 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331264 36 H 3.478290 4.388275 4.375733 3.700084 2.727557 37 H 5.537136 6.335497 7.166598 7.576997 7.139972 38 H 7.215538 7.847111 8.389567 8.767505 8.461544 39 H 9.234956 9.690642 9.989199 10.361355 10.210517 40 H 8.286203 8.528829 8.200498 8.226106 8.248230 41 H 5.925171 6.329729 6.127278 6.074105 5.923739 42 H 4.313666 5.252706 5.269972 4.253007 2.952576 43 H 4.671885 5.866792 6.283198 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098633 4.722052 3.021735 2.507080 1.401264 27 C 7.283861 5.974244 4.405094 3.778344 2.422013 28 C 7.450531 6.306124 5.207205 4.267448 2.792432 29 C 6.489401 5.518432 4.953963 3.764837 2.422049 30 C 5.127724 4.132240 3.772894 2.485695 1.400650 31 C 8.831538 7.726903 6.621073 5.705512 4.230507 32 H 6.302926 7.329215 9.053119 9.467231 10.897097 33 H 5.004379 6.455927 8.790446 8.600209 9.774265 34 H 2.961720 3.061182 4.264149 4.677286 6.023770 35 H 4.871056 5.274416 6.687664 6.291466 7.003204 36 H 1.085495 2.131791 4.486834 3.912322 4.945765 37 H 4.931672 3.482992 1.080118 2.212501 2.944770 38 H 6.293842 4.840724 2.721576 2.734505 2.162378 39 H 8.228643 6.868903 5.067112 4.654258 3.406319 40 H 6.951826 6.156562 5.897188 4.634958 3.406515 41 H 4.471688 3.734285 4.039990 2.676527 2.147024 42 H 2.751395 4.143530 6.477889 6.199786 7.344960 43 H 3.084930 4.113279 6.090408 6.132860 7.408635 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919758 13.240231 13.622347 12.748780 11.372909 33 H 11.053141 12.175981 12.160681 11.019271 9.770200 34 H 6.953218 8.232124 8.680500 7.968022 6.638345 35 H 8.128477 8.984338 8.856109 7.845384 6.853614 36 H 6.264979 7.329788 7.313117 6.227922 4.937230 37 H 2.911321 4.245369 5.282065 5.311282 4.313311 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604383 9.719729 9.744400 8.660247 7.392383 43 H 8.499649 9.715709 9.968784 9.065212 7.750986 31 32 33 34 35 31 C 0.000000 32 H 15.035618 0.000000 33 H 13.451325 4.168234 0.000000 34 H 10.077259 5.535131 6.123592 0.000000 35 H 9.982404 7.894459 7.019751 4.186019 0.000000 36 H 8.632458 6.869216 4.860573 3.972651 5.117558 37 H 6.624295 9.746876 9.768084 4.956046 7.481312 38 H 4.586826 11.772943 11.264006 6.845285 8.501771 39 H 2.673777 14.053729 13.154555 9.015637 9.904672 40 H 2.673985 13.224185 11.203527 8.584179 8.006970 41 H 4.600515 10.744667 8.888633 6.237878 6.164615 42 H 11.052884 5.194038 2.567932 4.798252 6.240314 43 H 11.330569 4.807522 3.518185 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614241 2.249143 0.000000 39 H 8.328841 4.697405 2.460372 0.000000 40 H 6.550581 6.333414 4.958905 4.301268 0.000000 41 H 4.134815 4.787086 4.295933 4.958190 2.483075 42 H 2.486737 7.484863 8.832337 10.686561 8.928393 43 H 3.237850 6.969145 8.527048 10.583002 9.506584 41 42 43 41 H 0.000000 42 H 6.577329 0.000000 43 H 7.126962 1.780559 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): 0.3272162 0.0637436 0.0618389 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 2865.8970045229 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000015 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1794 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2346 1826. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 0.000000038 -0.000000124 -0.000001031 2 9 -0.000000179 0.000001500 0.000000343 3 9 -0.000000154 0.000001302 0.000000817 4 8 -0.000000178 0.000000834 -0.000000832 5 1 -0.000000217 0.000001388 -0.000001087 6 7 -0.000000331 0.000002674 -0.000000238 7 7 -0.000000299 0.000001979 -0.000000736 8 7 -0.000000153 0.000001566 -0.000000558 9 7 0.000000074 -0.000000615 -0.000000009 10 7 0.000000422 -0.000003907 0.000001005 11 6 -0.000000279 0.000002789 -0.000000726 12 6 -0.000000264 0.000002201 -0.000000007 13 6 -0.000000114 0.000001034 -0.000000319 14 6 -0.000000072 0.000000837 -0.000000403 15 6 -0.000000158 0.000000981 0.000000306 16 6 -0.000000087 0.000001043 -0.000000020 17 6 -0.000000076 0.000001370 0.000000454 18 6 -0.000000160 0.000001437 0.000001087 19 6 -0.000000170 0.000001041 0.000001331 20 6 0.000000068 0.000001304 0.000000741 21 6 -0.000000038 0.000000247 -0.000000081 22 6 -0.000000008 -0.000000277 -0.000000363 23 6 0.000000020 -0.000000992 -0.000000823 24 6 0.000000131 -0.000001129 -0.000000473 25 6 0.000000191 -0.000001722 -0.000000059 26 6 0.000000127 -0.000002228 -0.000000265 27 6 0.000000295 -0.000002692 -0.000000151 28 6 0.000000302 -0.000002783 0.000000572 29 6 0.000000257 -0.000002471 0.000000886 30 6 0.000000285 -0.000001723 0.000000597 31 6 0.000000530 -0.000003533 0.000000500 32 1 -0.000000400 0.000002982 -0.000000969 33 1 -0.000000160 0.000001963 0.000000353 34 1 -0.000000139 0.000001054 -0.000000456 35 1 -0.000000033 0.000001116 0.000001480 36 1 0.000000013 0.000000042 0.000000259 37 1 0.000000089 -0.000001088 -0.000001254 38 1 0.000000196 -0.000002050 -0.000000881 39 1 0.000000326 -0.000003060 -0.000000428 40 1 0.000000338 -0.000002547 0.000001259 41 1 0.000000205 -0.000001527 0.000000811 42 1 -0.000000086 0.000000918 0.000000077 43 1 -0.000000153 0.000000869 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003907 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 0.000000237 RMS 0.000000053 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 177 DE= 5.23D-11 DEPred=-9.18D-12 R=-5.70D+00 Trust test=-5.70D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-5.80337183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.54849 0.45151 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 -0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 0.00000 -0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 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-0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 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 0.000017 0.000004 NO Predicted change in Energy=-1.308024D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618149 5.312581 7.284438 2 9 0 -1.114001 7.942114 3.832640 3 9 0 3.890586 9.618382 3.870320 4 8 0 3.106232 5.627729 4.901543 5 1 0 3.255444 5.388008 3.965263 6 7 0 5.272897 7.439839 0.955615 7 7 0 4.363244 6.039336 2.465093 8 7 0 4.956400 7.080651 3.087583 9 7 0 2.048755 7.544106 8.478211 10 7 0 -0.372951 9.400906 15.457649 11 6 0 4.576195 6.301039 1.187995 12 6 0 5.490149 7.904715 2.173825 13 6 0 4.935432 7.172744 4.539292 14 6 0 3.532504 6.929901 5.061229 15 6 0 2.417086 8.010123 4.922027 16 6 0 1.059375 7.519460 4.584776 17 6 0 0.115830 8.375069 4.148267 18 6 0 0.349396 9.805979 4.257573 19 6 0 1.638399 10.186023 4.202725 20 6 0 2.662343 9.349262 4.360358 21 6 0 3.065476 7.582004 6.293760 22 6 0 2.282579 6.923117 7.359870 23 6 0 0.985132 5.532047 8.862346 24 6 0 1.313427 6.768396 9.347574 25 6 0 0.950697 7.317983 10.667572 26 6 0 0.329334 6.523604 11.640408 27 6 0 -0.014694 7.054621 12.873202 28 6 0 0.265958 8.398122 13.149931 29 6 0 0.891216 9.200905 12.189868 30 6 0 1.229534 8.659357 10.958756 31 6 0 -0.087952 8.953651 14.428288 32 1 0 4.216051 5.648220 0.406191 33 1 0 6.011130 8.812965 2.439969 34 1 0 0.827472 6.468504 4.705288 35 1 0 -0.477393 10.443491 4.565430 36 1 0 3.693274 8.374095 6.689692 37 1 0 0.411256 4.748227 9.334520 38 1 0 0.117314 5.478775 11.441305 39 1 0 -0.494790 6.436577 13.623363 40 1 0 1.106786 10.240135 12.411421 41 1 0 1.713469 9.271399 10.207074 42 1 0 5.320190 8.149268 4.822484 43 1 0 5.578073 6.392570 4.956264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127767 0.000000 3 F 5.946436 5.277991 0.000000 4 O 2.826994 4.930447 4.195706 0.000000 5 H 3.701803 5.062914 4.278842 0.977932 0.000000 6 N 7.611597 7.022964 3.892601 4.852683 4.163906 7 N 5.593729 5.957429 3.873969 2.772325 1.975338 8 N 5.646554 6.176325 2.861594 2.970615 2.555115 9 N 2.567143 5.634071 5.378441 4.193246 5.145052 10 N 9.353089 11.739594 12.348735 11.737673 12.702108 11 C 6.847897 6.485801 4.320845 4.050256 3.207994 12 C 6.915917 6.809395 2.893675 4.278805 3.812738 13 C 4.690458 6.138968 2.742330 2.421625 2.517371 14 C 3.350095 4.911621 2.962165 1.379442 1.911895 15 C 3.673693 3.695939 2.421527 2.480150 2.914400 16 C 3.531390 2.338355 3.596065 2.805105 3.122436 17 C 4.633720 1.341475 3.983952 4.130110 4.337418 18 C 5.564375 2.407507 3.567238 5.047041 5.296133 19 C 5.766091 3.570406 2.346286 4.839518 5.068745 20 C 5.092679 4.064397 1.349499 3.786784 4.024849 21 C 2.868184 4.863622 3.271194 2.399817 3.204935 22 C 1.743842 5.001646 4.693305 2.898242 3.850505 23 C 1.714255 5.959255 7.075318 4.494016 5.399675 24 C 2.543381 6.138772 6.690627 4.927724 5.886100 25 C 3.989076 7.167203 7.754832 6.383603 7.345584 26 C 4.701287 8.065769 9.090349 7.343436 8.292138 27 C 6.077431 9.150294 10.142780 8.678914 9.634458 28 C 6.764096 9.429959 10.036840 9.153040 10.117111 29 C 6.301647 8.686122 8.853553 8.413892 9.368666 30 C 4.985233 7.535789 7.631963 7.028698 7.982167 31 C 8.197730 10.693163 11.302271 10.584113 11.548463 32 H 7.360165 6.738840 5.279044 4.630368 3.695601 33 H 7.417536 7.312005 2.681661 4.964223 4.653027 34 H 2.934850 2.588891 4.472313 2.436836 2.758651 35 H 6.173373 2.683120 4.499247 6.012229 6.312858 36 H 3.746029 5.608854 3.088048 3.329357 4.065824 37 H 2.444979 6.542018 8.104421 5.261911 6.109635 38 H 4.422632 8.091721 9.417736 7.191961 8.108471 39 H 6.775681 9.925135 11.156937 9.470572 10.413580 40 H 7.129393 9.154686 9.004806 9.037165 9.974841 41 H 4.921700 7.098943 6.709299 6.585194 7.511233 42 H 5.273815 6.513181 2.260239 3.356490 3.552825 43 H 4.718873 6.960421 3.799046 2.588044 2.717689 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616553 6.142317 0.000000 10 N 15.685356 14.231592 13.667630 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418374 12 C 1.321871 2.198724 1.341240 7.191559 14.597073 13 C 3.609427 2.431936 1.454778 4.897540 12.343183 14 C 4.488326 2.867605 2.438336 3.775517 11.377346 15 C 4.920702 3.702439 3.267601 3.605452 10.987171 16 C 5.561558 4.195161 4.197731 4.017252 11.127029 17 C 6.137021 5.131203 5.121688 4.814053 11.366326 18 C 6.382978 5.788917 5.479122 5.081110 11.230654 19 C 5.594178 5.257296 4.679317 5.042609 11.460160 20 C 4.696080 4.176207 3.468321 4.537818 11.505022 21 C 5.778297 4.326976 3.755865 2.409768 9.955302 22 C 7.086853 5.391575 5.042477 1.300380 8.874982 23 C 9.194618 7.252160 7.177536 2.308080 7.765982 24 C 9.303398 7.563165 7.249568 1.377761 6.863454 25 C 10.631010 8.975582 8.576608 2.459708 5.388456 26 C 11.808603 10.034608 9.740167 3.741300 4.831501 27 C 13.043616 11.336926 10.975919 4.879894 3.508956 28 C 13.217000 11.684065 11.179750 5.072738 2.596025 29 C 12.186424 10.799155 10.191800 4.226261 3.509488 30 C 10.858124 9.424806 8.850831 2.840424 4.833000 31 C 14.578863 13.092915 12.552498 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570243 16.176773 33 H 2.152619 3.226325 2.129031 7.332857 14.510760 34 H 5.896215 4.207653 4.476577 4.108942 11.209517 35 H 7.424185 6.873118 6.558874 5.486138 10.942501 36 H 6.020605 4.873109 4.030344 2.567513 9.719342 37 H 10.054172 8.029583 8.069867 3.351359 7.730143 38 H 11.848017 9.945578 9.786083 4.095849 5.635113 39 H 13.955092 12.176423 11.879939 5.845410 3.488080 40 H 12.507343 11.277441 10.570517 4.860660 3.489045 41 H 10.080359 8.798057 8.124231 2.466764 5.651412 42 H 3.931692 3.305277 2.069823 4.942960 12.127868 43 H 4.146697 2.794014 2.086120 5.117249 12.439609 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639581 4.124008 2.681372 1.558979 0.000000 16 C 5.038918 5.058939 3.891799 2.586689 1.482521 17 C 5.741052 5.744820 4.982675 3.820428 2.455131 18 C 6.290687 5.863800 5.295755 4.364615 2.818145 19 C 5.728206 4.914955 4.479236 3.863547 2.420391 20 C 4.797748 3.855403 3.152171 2.664903 1.472725 21 C 5.476494 4.791352 2.596611 1.470540 1.576498 22 C 6.613600 6.176335 3.880155 2.616507 2.672593 23 C 8.507805 8.406013 6.081575 4.784516 4.870058 24 C 8.800160 8.378479 6.033407 4.829404 4.727094 25 C 10.200039 9.648555 7.311294 6.184449 5.969978 26 C 11.284428 10.870036 8.489015 7.328777 7.190625 27 C 12.577290 12.062448 9.693903 8.580507 8.369452 28 C 12.886575 12.165958 9.871608 8.846078 8.513301 29 C 11.959495 11.097361 8.888219 7.934189 7.521154 30 C 10.593847 9.792719 7.559975 6.563194 6.186589 31 C 14.286217 13.505086 11.233800 10.244270 9.875954 32 H 1.080321 3.136817 4.463654 4.876405 5.404409 33 H 3.152182 1.080358 2.873083 4.069462 4.440982 34 H 5.143182 5.496505 4.171192 2.767089 2.224958 35 H 7.355660 6.912070 6.324329 5.354475 3.798216 36 H 5.945232 4.882841 2.758699 2.182529 2.210378 37 H 9.280292 9.329208 7.024291 5.723889 5.842381 38 H 11.211071 10.983566 8.586127 7.380695 7.361906 39 H 13.430251 13.002571 10.608939 9.474840 9.309582 40 H 12.390261 11.378772 9.275658 8.418259 7.923438 41 H 9.917764 8.981327 6.849025 5.938958 5.478834 42 H 4.144755 2.665350 1.087123 2.177080 2.908141 43 H 3.900255 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442958 2.734732 2.359847 1.331720 0.000000 21 C 2.636092 3.732626 4.058228 3.631789 2.650238 22 C 3.090793 4.137313 4.655356 4.585749 3.876529 23 C 4.717301 5.573240 6.314633 6.618030 6.136128 24 C 4.828342 5.572112 6.005363 6.185084 5.775186 25 C 6.087102 6.657009 6.902157 7.105831 6.843739 26 C 7.162865 7.720471 8.079644 8.393218 8.150239 27 C 8.370646 8.825254 9.051608 9.365660 9.214142 28 C 8.646585 9.002945 9.003502 9.226738 9.159908 29 C 7.790569 8.120996 7.973769 8.082277 8.028707 30 C 6.477341 6.906802 6.855308 6.938432 6.787324 31 C 10.013391 10.298306 10.215732 10.443236 10.444321 32 H 5.561179 6.184711 6.860840 6.453651 5.634462 33 H 5.549165 6.153422 6.028681 4.910537 3.897421 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191873 1.088475 2.162041 3.331265 36 H 3.478289 4.388273 4.375730 3.700081 2.727557 37 H 5.537134 6.335493 7.166594 7.576993 7.139972 38 H 7.215529 7.847096 8.389551 8.767493 8.461540 39 H 9.234940 9.690616 9.989171 10.361335 10.210508 40 H 8.286175 8.528785 8.200449 8.226070 8.248213 41 H 5.925147 6.329691 6.127237 6.074075 5.923724 42 H 4.313666 5.252706 5.269973 4.253006 2.952575 43 H 4.671886 5.866792 6.283199 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098633 4.722053 3.021735 2.507080 1.401264 27 C 7.283861 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267448 2.792432 29 C 6.489402 5.518432 4.953963 3.764838 2.422049 30 C 5.127724 4.132241 3.772894 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302921 7.329211 9.053115 9.467225 10.897091 33 H 5.004383 6.455931 8.790450 8.600214 9.774272 34 H 2.961721 3.061179 4.264146 4.677276 6.023756 35 H 4.871052 5.274407 6.687656 6.291443 7.003169 36 H 1.085495 2.131792 4.486835 3.912324 4.945769 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293842 4.840724 2.721576 2.734505 2.162378 39 H 8.228643 6.868903 5.067112 4.654258 3.406319 40 H 6.951827 6.156563 5.897188 4.634958 3.406515 41 H 4.471689 3.734285 4.039990 2.676528 2.147024 42 H 2.751396 4.143532 6.477890 6.199791 7.344968 43 H 3.084930 4.113281 6.090409 6.132867 7.408646 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919753 13.240224 13.622339 12.748771 11.372900 33 H 11.053147 12.175988 12.160690 11.019281 9.770209 34 H 6.953206 8.232108 8.680480 7.968000 6.638325 35 H 8.128446 8.984298 8.856058 7.845328 6.853565 36 H 6.264982 7.329791 7.313122 6.227928 4.937236 37 H 2.911322 4.245369 5.282065 5.311282 4.313312 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604390 9.719738 9.744412 8.660260 7.392394 43 H 8.499660 9.715723 9.968801 9.065231 7.751002 31 32 33 34 35 31 C 0.000000 32 H 15.035609 0.000000 33 H 13.451334 4.168234 0.000000 34 H 10.077237 5.535121 6.123600 0.000000 35 H 9.982347 7.894447 7.019767 4.186019 0.000000 36 H 8.632464 6.869212 4.860577 3.972651 5.117553 37 H 6.624294 9.746872 9.768086 4.956044 7.481306 38 H 4.586826 11.772939 11.264011 6.845277 8.501749 39 H 2.673777 14.053724 13.154562 9.015623 9.904635 40 H 2.673985 13.224173 11.203538 8.584155 8.006906 41 H 4.600514 10.744657 8.888643 6.237857 6.164561 42 H 11.052896 5.194036 2.567931 4.798252 6.240313 43 H 11.330588 4.807528 3.518180 4.757832 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614242 2.249143 0.000000 39 H 8.328844 4.697405 2.460372 0.000000 40 H 6.550589 6.333414 4.958905 4.301268 0.000000 41 H 4.134823 4.787086 4.295933 4.958191 2.483075 42 H 2.486739 7.484864 8.832341 10.686570 8.928408 43 H 3.237851 6.969145 8.527055 10.583015 9.506605 41 42 43 41 H 0.000000 42 H 6.577342 0.000000 43 H 7.126979 1.780559 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): 0.3272172 0.0637437 0.0618389 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 2865.8977840749 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000017 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1377. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2239 183. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2480 2422. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000105 -0.000000210 -0.000001013 2 9 -0.000000123 0.000001507 0.000000314 3 9 -0.000000049 0.000001442 0.000000880 4 8 -0.000000140 0.000001048 -0.000001024 5 1 -0.000000146 0.000001304 -0.000001074 6 7 -0.000000262 0.000002744 -0.000000179 7 7 -0.000000225 0.000001985 -0.000000933 8 7 -0.000000218 0.000001845 -0.000000261 9 7 0.000000116 -0.000000805 -0.000000057 10 7 0.000000533 -0.000003933 0.000000928 11 6 -0.000000346 0.000002446 -0.000000632 12 6 -0.000000266 0.000002122 -0.000000122 13 6 -0.000000166 0.000001055 -0.000000368 14 6 -0.000000203 0.000000680 -0.000000339 15 6 0.000000055 0.000000993 0.000000141 16 6 -0.000000141 0.000001130 0.000000072 17 6 -0.000000185 0.000001280 0.000000480 18 6 0.000000019 0.000001186 0.000001133 19 6 -0.000000056 0.000001423 0.000001167 20 6 -0.000000320 0.000001027 0.000000853 21 6 -0.000000019 0.000000297 -0.000000128 22 6 0.000000017 -0.000000104 -0.000000234 23 6 0.000000066 -0.000000857 -0.000000982 24 6 0.000000098 -0.000001093 -0.000000258 25 6 0.000000170 -0.000001733 -0.000000062 26 6 0.000000242 -0.000002120 -0.000000502 27 6 0.000000276 -0.000002824 -0.000000160 28 6 0.000000374 -0.000002897 0.000000405 29 6 0.000000391 -0.000002370 0.000000703 30 6 0.000000225 -0.000001929 0.000000517 31 6 0.000000301 -0.000003352 0.000001026 32 1 -0.000000345 0.000002969 -0.000001028 33 1 -0.000000229 0.000002030 0.000000390 34 1 -0.000000135 0.000001040 -0.000000446 35 1 -0.000000086 0.000001147 0.000001425 36 1 -0.000000009 0.000000054 0.000000321 37 1 0.000000064 -0.000001082 -0.000001209 38 1 0.000000171 -0.000002051 -0.000000866 39 1 0.000000305 -0.000003064 -0.000000372 40 1 0.000000355 -0.000002516 0.000001319 41 1 0.000000208 -0.000001526 0.000000808 42 1 -0.000000101 0.000000893 0.000000114 43 1 -0.000000112 0.000000818 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003933 RMS 0.000001147 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 0.000000063 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 178 DE= -3.64D-11 DEPred=-1.31D-11 R= 2.78D+00 Trust test= 2.78D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.01151923D-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= 4.26676816D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.23947 -0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 0.00000 -0.00000 -0.00000 2.78304 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 0.00000 0.00000 0.00000 2.54165 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 0.00000 0.00000 0.00000 2.51659 R32 2.79248 0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58539 -0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78759 -0.00000 0.00000 -0.00000 -0.00000 2.78759 R37 2.64801 -0.00000 0.00000 -0.00000 -0.00000 2.64800 R38 2.64685 -0.00000 0.00000 -0.00000 -0.00000 2.64685 R39 2.61856 0.00000 0.00000 0.00000 0.00000 2.61856 R40 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R43 2.64368 0.00000 0.00000 0.00000 0.00000 2.64368 R44 2.71757 0.00000 0.00000 0.00000 0.00000 2.71757 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 -0.00000 0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 0.00000 0.00000 0.00000 0.00000 1.87034 A3 1.79467 0.00000 0.00000 0.00000 0.00000 1.79467 A4 1.79475 0.00000 0.00000 0.00000 0.00000 1.79475 A5 1.91189 -0.00000 0.00000 -0.00000 -0.00000 1.91189 A6 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09724 A7 2.27402 0.00000 0.00000 0.00000 0.00000 2.27403 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99894 -0.00000 0.00000 -0.00000 -0.00000 1.99894 A10 2.15931 -0.00000 0.00000 -0.00000 -0.00000 2.15931 A11 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21673 0.00000 0.00000 0.00000 0.00000 2.21673 A14 2.14194 -0.00000 0.00000 -0.00000 -0.00000 2.14194 A15 1.92480 0.00000 0.00000 -0.00000 -0.00000 1.92480 A16 1.88779 0.00000 0.00000 0.00000 0.00000 1.88779 A17 1.90383 -0.00000 0.00000 -0.00000 -0.00000 1.90382 A18 1.96234 -0.00000 0.00000 -0.00000 -0.00000 1.96234 A19 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A20 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A21 1.97927 0.00000 0.00000 0.00000 0.00000 1.97927 A22 2.00717 0.00000 0.00000 -0.00000 -0.00000 2.00717 A23 2.00148 0.00000 0.00000 0.00000 0.00000 2.00148 A24 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A25 2.10747 -0.00000 0.00000 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2.18367 0.00000 0.00000 0.00000 0.00000 2.18367 A45 2.03266 -0.00000 0.00000 0.00000 0.00000 2.03266 A46 2.13050 0.00000 0.00000 0.00000 0.00000 2.13051 A47 1.93593 0.00000 0.00000 0.00000 0.00000 1.93594 A48 1.94832 -0.00000 0.00000 -0.00000 -0.00000 1.94832 A49 1.99295 -0.00000 0.00000 -0.00000 -0.00000 1.99295 A50 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A51 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10095 0.00000 0.00000 -0.00000 -0.00000 2.10095 A54 2.25007 -0.00000 0.00000 -0.00000 -0.00000 2.25007 A55 1.99662 -0.00000 0.00000 -0.00000 -0.00000 1.99661 A56 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 A57 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A58 2.11656 0.00000 0.00000 0.00000 0.00000 2.11656 A59 2.08734 -0.00000 0.00000 -0.00000 -0.00000 2.08734 A60 2.07928 0.00000 0.00000 -0.00000 -0.00000 2.07928 A61 2.10656 0.00000 0.00000 0.00000 0.00000 2.10657 A62 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A63 2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A64 2.08724 -0.00000 0.00000 0.00000 0.00000 2.08724 A65 2.10262 0.00000 0.00000 -0.00000 -0.00000 2.10262 A66 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A67 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A68 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A69 2.09250 0.00000 0.00000 0.00000 0.00000 2.09251 A70 2.08765 -0.00000 0.00000 0.00000 0.00000 2.08765 A71 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 2.10591 0.00000 0.00000 0.00000 0.00000 2.10592 A74 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A75 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A76 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00907 0.00000 0.00000 0.00000 0.00000 0.00908 D2 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D3 -0.01021 -0.00000 0.00000 -0.00000 -0.00000 -0.01021 D4 3.12743 0.00000 0.00000 0.00001 0.00001 3.12744 D5 -0.89479 0.00000 0.00000 0.00003 0.00003 -0.89476 D6 1.65035 -0.00000 0.00000 0.00002 0.00002 1.65037 D7 2.87009 0.00000 0.00000 0.00003 0.00003 2.87012 D8 -0.00694 0.00000 0.00000 0.00000 0.00000 -0.00694 D9 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D10 0.00581 0.00000 0.00000 -0.00000 -0.00000 0.00581 D11 -3.13010 -0.00000 0.00000 0.00000 0.00000 -3.13009 D12 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00114 D13 3.13396 0.00000 0.00000 0.00001 0.00001 3.13397 D14 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D15 -3.13624 -0.00000 0.00000 0.00000 0.00000 -3.13624 D16 -0.00314 -0.00000 0.00000 0.00000 0.00000 -0.00313 D17 3.13306 -0.00000 0.00000 -0.00000 -0.00000 3.13305 D18 -3.13736 -0.00000 0.00000 -0.00001 -0.00001 -3.13737 D19 -0.00117 -0.00000 0.00000 -0.00001 -0.00001 -0.00118 D20 -0.83325 -0.00000 0.00000 -0.00003 -0.00003 -0.83327 D21 -2.98571 -0.00000 0.00000 -0.00003 -0.00003 -2.98574 D22 1.22036 -0.00000 0.00000 -0.00003 -0.00003 1.22033 D23 2.30032 -0.00000 0.00000 -0.00001 -0.00001 2.30030 D24 0.14785 -0.00000 0.00000 -0.00001 -0.00001 0.14784 D25 -1.92927 -0.00000 0.00000 -0.00001 -0.00001 -1.92928 D26 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D27 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D28 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D29 -3.13761 -0.00000 0.00000 -0.00000 -0.00000 -3.13761 D30 1.20424 -0.00000 0.00000 -0.00001 -0.00001 1.20424 D31 -1.29873 -0.00000 0.00000 -0.00001 -0.00001 -1.29873 D32 -2.60249 -0.00000 0.00000 -0.00000 -0.00000 -2.60249 D33 -2.97051 -0.00000 0.00000 -0.00000 -0.00000 -2.97051 D34 0.80971 -0.00000 0.00000 -0.00000 -0.00000 0.80970 D35 -0.49406 -0.00000 0.00000 -0.00000 -0.00000 -0.49406 D36 -0.86790 -0.00000 0.00000 -0.00000 -0.00000 -0.86790 D37 2.91232 -0.00000 0.00000 -0.00000 -0.00000 2.91231 D38 1.60855 -0.00000 0.00000 -0.00000 -0.00000 1.60855 D39 -0.04122 0.00000 0.00000 0.00001 0.00001 -0.04121 D40 -2.56092 0.00000 0.00000 0.00000 0.00000 -2.56092 D41 2.45235 0.00000 0.00000 0.00000 0.00000 2.45236 D42 -0.06735 0.00000 0.00000 0.00000 0.00000 -0.06735 D43 0.07413 0.00000 0.00000 0.00001 0.00001 0.07414 D44 2.66745 -0.00000 0.00000 0.00000 0.00000 2.66745 D45 -2.39449 0.00000 0.00000 0.00000 0.00000 -2.39448 D46 0.19883 -0.00000 0.00000 -0.00000 -0.00000 0.19883 D47 -2.87590 0.00000 0.00000 0.00001 0.00001 -2.87590 D48 0.28044 -0.00000 0.00000 0.00000 0.00000 0.28044 D49 -0.28707 0.00000 0.00000 0.00001 0.00001 -0.28706 D50 2.86927 0.00000 0.00000 0.00001 0.00001 2.86927 D51 2.29125 0.00000 0.00000 0.00001 0.00001 2.29126 D52 -0.83559 0.00000 0.00000 0.00001 0.00001 -0.83559 D53 0.07329 -0.00000 0.00000 -0.00001 -0.00001 0.07327 D54 3.07234 -0.00000 0.00000 -0.00001 -0.00001 3.07233 D55 -2.47345 -0.00000 0.00000 -0.00001 -0.00001 -2.47347 D56 0.52560 -0.00000 0.00000 -0.00001 -0.00001 0.52559 D57 1.24221 -0.00000 0.00000 -0.00001 -0.00001 1.24220 D58 -2.04192 -0.00000 0.00000 -0.00001 -0.00001 -2.04193 D59 -0.20288 -0.00000 0.00000 -0.00000 -0.00000 -0.20288 D60 -2.55640 -0.00000 0.00000 -0.00000 -0.00000 -2.55640 D61 2.32291 -0.00000 0.00000 -0.00000 -0.00000 2.32290 D62 -0.03061 -0.00000 0.00000 -0.00000 -0.00000 -0.03062 D63 3.13487 -0.00000 0.00000 -0.00000 -0.00000 3.13487 D64 -0.20872 -0.00000 0.00000 -0.00000 -0.00000 -0.20872 D65 -0.02157 0.00000 0.00000 0.00000 0.00000 -0.02157 D66 2.91802 0.00000 0.00000 0.00000 0.00000 2.91803 D67 -2.83055 0.00000 0.00000 -0.00000 -0.00000 -2.83055 D68 0.51542 -0.00000 0.00000 -0.00001 -0.00001 0.51541 D69 0.50887 -0.00000 0.00000 -0.00000 -0.00000 0.50887 D70 -2.42834 -0.00000 0.00000 -0.00001 -0.00001 -2.42835 D71 -0.27323 0.00000 0.00000 -0.00000 -0.00000 -0.27323 D72 2.64856 0.00000 0.00000 0.00001 0.00001 2.64857 D73 2.73958 0.00000 0.00000 0.00001 0.00001 2.73959 D74 -0.25356 -0.00000 0.00000 0.00001 0.00001 -0.25356 D75 -0.12376 -0.00000 0.00000 -0.00002 -0.00002 -0.12378 D76 3.00473 -0.00000 0.00000 -0.00002 -0.00002 3.00471 D77 1.19504 -0.00000 0.00000 -0.00002 -0.00002 1.19502 D78 -1.95965 -0.00000 0.00000 -0.00002 -0.00002 -1.95967 D79 -2.73950 -0.00000 0.00000 -0.00002 -0.00002 -2.73951 D80 0.38899 -0.00000 0.00000 -0.00002 -0.00002 0.38898 D81 0.00978 0.00000 0.00000 -0.00000 -0.00000 0.00978 D82 -3.13941 0.00000 0.00000 0.00001 0.00001 -3.13941 D83 -3.12743 -0.00000 0.00000 -0.00002 -0.00002 -3.12744 D84 0.00656 0.00000 0.00000 -0.00001 -0.00001 0.00655 D85 -3.02176 0.00000 0.00000 -0.00013 -0.00013 -3.02188 D86 0.12079 -0.00000 0.00000 -0.00013 -0.00013 0.12066 D87 0.12776 -0.00000 0.00000 -0.00013 -0.00013 0.12762 D88 -3.01288 -0.00000 0.00000 -0.00013 -0.00013 -3.01302 D89 -3.13370 -0.00000 0.00000 -0.00001 -0.00001 -3.13371 D90 0.01647 -0.00000 0.00000 -0.00002 -0.00002 0.01645 D91 0.00695 -0.00000 0.00000 -0.00001 -0.00001 0.00694 D92 -3.12607 0.00000 0.00000 -0.00002 -0.00002 -3.12609 D93 3.13518 0.00000 0.00000 0.00001 0.00001 3.13519 D94 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D95 -0.00548 0.00000 0.00000 0.00001 0.00001 -0.00548 D96 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00357 D98 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 -0.00000 0.00000 0.00001 0.00001 3.12957 D100 -0.00786 -0.00000 0.00000 0.00001 0.00001 -0.00785 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 -0.00000 0.00000 0.00001 0.00001 3.13612 D104 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00314 D105 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00088 D109 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000508 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-4.824651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618140 5.312591 7.284436 2 9 0 -1.114015 7.942034 3.832594 3 9 0 3.890542 9.618406 3.870319 4 8 0 3.106249 5.627741 4.901547 5 1 0 3.255493 5.388008 3.965275 6 7 0 5.272913 7.439842 0.955626 7 7 0 4.363301 6.039328 2.465118 8 7 0 4.956406 7.080679 3.087597 9 7 0 2.048739 7.544117 8.478209 10 7 0 -0.372880 9.400894 15.457683 11 6 0 4.576255 6.301015 1.188018 12 6 0 5.490132 7.904748 2.173829 13 6 0 4.935424 7.172787 4.539304 14 6 0 3.532497 6.929921 5.061231 15 6 0 2.417060 8.010123 4.922012 16 6 0 1.059361 7.519431 4.584757 17 6 0 0.115804 8.375015 4.148228 18 6 0 0.349343 9.805930 4.257516 19 6 0 1.638338 10.186006 4.202678 20 6 0 2.662293 9.349263 4.360336 21 6 0 3.065448 7.582025 6.293753 22 6 0 2.282562 6.923132 7.359867 23 6 0 0.985130 5.532053 8.862347 24 6 0 1.313419 6.768403 9.347576 25 6 0 0.950698 7.317986 10.667578 26 6 0 0.329208 6.523645 11.640364 27 6 0 -0.014801 7.054657 12.873165 28 6 0 0.265994 8.398117 13.149952 29 6 0 0.891375 9.200862 12.189938 30 6 0 1.229674 8.659318 10.958819 31 6 0 -0.087898 8.953640 14.428317 32 1 0 4.216148 5.648169 0.406220 33 1 0 6.011070 8.813026 2.439965 34 1 0 0.827477 6.468471 4.705280 35 1 0 -0.477465 10.443429 4.565350 36 1 0 3.693231 8.374129 6.689684 37 1 0 0.411272 4.748224 9.334527 38 1 0 0.117065 5.478849 11.441214 39 1 0 -0.494997 6.436642 13.623285 40 1 0 1.107055 10.240060 12.411534 41 1 0 1.713703 9.271332 10.207174 42 1 0 5.320160 8.149321 4.822492 43 1 0 5.578077 6.392629 4.956287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127753 0.000000 3 F 5.946432 5.277996 0.000000 4 O 2.827003 4.930440 4.195707 0.000000 5 H 3.701816 5.062930 4.278852 0.977932 0.000000 6 N 7.611596 7.022962 3.892625 4.852673 4.163891 7 N 5.593736 5.957456 3.874003 2.772322 1.975330 8 N 5.646557 6.176323 2.861605 2.970610 2.555104 9 N 2.567143 5.634101 5.378435 4.193249 5.145060 10 N 9.353094 11.739687 12.348728 11.737676 12.702118 11 C 6.847900 6.485824 4.320883 4.050249 3.207983 12 C 6.915916 6.809380 2.893682 4.278797 3.812724 13 C 4.690464 6.138965 2.742330 2.421625 2.517362 14 C 3.350098 4.911618 2.962165 1.379441 1.911896 15 C 3.673690 3.695938 2.421525 2.480150 2.914413 16 C 3.531380 2.338355 3.596068 2.805102 3.122454 17 C 4.633709 1.341474 3.983955 4.130105 4.337434 18 C 5.564368 2.407506 3.567237 5.047036 5.296145 19 C 5.766092 3.570409 2.346285 4.839521 5.068761 20 C 5.092675 4.064395 1.349500 3.786783 4.024860 21 C 2.868185 4.863623 3.271186 2.399819 3.204940 22 C 1.743843 5.001655 4.693299 2.898247 3.850514 23 C 1.714255 5.959264 7.075312 4.494022 5.399686 24 C 2.543382 6.138800 6.690622 4.927730 5.886111 25 C 3.989077 7.167250 7.754827 6.383607 7.345594 26 C 4.701288 8.065729 9.090338 7.343449 8.292153 27 C 6.077433 9.150280 10.142769 8.678925 9.634472 28 C 6.764100 9.430036 10.036834 9.153044 10.117122 29 C 6.301650 8.686278 8.853553 8.413888 9.368671 30 C 4.985236 7.535944 7.631965 7.028694 7.982172 31 C 8.197735 10.693250 11.302266 10.584117 11.548474 32 H 7.360170 6.738879 5.279089 4.630362 3.695594 33 H 7.417531 7.311968 2.681640 4.964213 4.653012 34 H 2.934834 2.588892 4.472317 2.436832 2.758672 35 H 6.173369 2.683114 4.499246 6.012228 6.312872 36 H 3.746030 5.608857 3.088038 3.329358 4.065826 37 H 2.444978 6.542032 8.104417 5.261917 6.109647 38 H 4.422633 8.091597 9.417724 7.191985 8.108493 39 H 6.775681 9.925070 11.156923 9.470587 10.413596 40 H 7.129397 9.154905 9.004811 9.037155 9.974843 41 H 4.921704 7.099175 6.709308 6.585182 7.511234 42 H 5.273818 6.513177 2.260233 3.356489 3.552818 43 H 4.718883 6.960420 3.799045 2.588046 2.717676 6 7 8 9 10 6 N 0.000000 7 N 2.251088 0.000000 8 N 2.185058 1.350432 0.000000 9 N 8.185074 6.616560 6.142313 0.000000 10 N 15.685356 14.231595 13.667616 7.617409 0.000000 11 C 1.355088 1.320914 2.088251 7.815404 15.418384 12 C 1.321870 2.198724 1.341240 7.191554 14.597060 13 C 3.609428 2.431934 1.454777 4.897531 12.343159 14 C 4.488325 2.867611 2.438335 3.775515 11.377342 15 C 4.920705 3.702461 3.267602 3.605463 10.987192 16 C 5.561560 4.195188 4.197732 4.017269 11.127073 17 C 6.137021 5.131231 5.121686 4.814081 11.366399 18 C 6.382978 5.788942 5.479119 5.081142 11.230735 19 C 5.594185 5.257327 4.679321 5.042636 11.460216 20 C 4.696092 4.176236 3.468327 4.537828 11.505045 21 C 5.778298 4.326984 3.755863 2.409768 9.955300 22 C 7.086854 5.391582 5.042475 1.300379 8.874982 23 C 9.194617 7.252166 7.177535 2.308079 7.765989 24 C 9.303400 7.563171 7.249566 1.377761 6.863456 25 C 10.631011 8.975588 8.576603 2.459708 5.388458 26 C 11.808609 10.034620 9.740178 3.741306 4.831503 27 C 13.043621 11.336937 10.975925 4.879898 3.508958 28 C 13.217001 11.684070 11.179740 5.072738 2.596025 29 C 12.186421 10.799153 10.191775 4.226254 3.509489 30 C 10.858120 9.424804 8.850806 2.840416 4.833001 31 C 14.578865 13.092919 12.552487 6.477326 1.157949 32 H 2.151439 2.100885 3.128873 8.570256 16.176794 33 H 2.152620 3.226325 2.129030 7.332843 14.510734 34 H 5.896217 4.207677 4.476578 4.108952 11.209556 35 H 7.424183 6.873144 6.558872 5.486181 10.942611 36 H 6.020608 4.873115 4.030342 2.567507 9.719327 37 H 10.054171 8.029587 8.069865 3.351358 7.730154 38 H 11.848031 9.945601 9.786113 4.095863 5.635114 39 H 13.955099 12.176437 11.879954 5.845417 3.488083 40 H 12.507336 11.277433 10.570478 4.860651 3.489044 41 H 10.080351 8.798049 8.124190 2.466747 5.651413 42 H 3.931698 3.305278 2.069824 4.942948 12.127838 43 H 4.146694 2.793998 2.086118 5.117235 12.439570 11 12 13 14 15 11 C 0.000000 12 C 2.092595 0.000000 13 C 3.481395 2.537506 0.000000 14 C 4.060386 3.622114 1.516442 0.000000 15 C 4.639600 4.124001 2.681372 1.558980 0.000000 16 C 5.038941 5.058931 3.891798 2.586687 1.482521 17 C 5.741075 5.744807 4.982673 3.820427 2.455131 18 C 6.290711 5.863784 5.295752 4.364614 2.818144 19 C 5.728236 4.914945 4.479239 3.863553 2.420396 20 C 4.797777 3.855400 3.152174 2.664906 1.472724 21 C 5.476501 4.791348 2.596609 1.470540 1.576499 22 C 6.613606 6.176331 3.880152 2.616508 2.672597 23 C 8.507809 8.406009 6.081573 4.784516 4.870061 24 C 8.800167 8.378476 6.033401 4.829404 4.727103 25 C 10.200047 9.648550 7.311283 6.184448 5.969991 26 C 11.284437 10.870044 8.489031 7.328786 7.190618 27 C 12.577299 12.062452 9.693912 8.580513 8.369450 28 C 12.886584 12.165949 9.871589 8.846075 8.513320 29 C 11.959503 11.097338 8.888173 7.934177 7.521191 30 C 10.593854 9.792697 7.559929 6.563181 6.186628 31 C 14.286227 13.505076 11.233779 10.244267 9.875975 32 H 1.080321 3.136817 4.463653 4.876412 5.404435 33 H 3.152183 1.080358 2.873086 4.069453 4.440959 34 H 5.143201 5.496498 4.171191 2.767086 2.224958 35 H 7.355682 6.912054 6.324330 5.354478 3.798218 36 H 5.945239 4.882839 2.758696 2.182529 2.210379 37 H 9.280295 9.329205 7.024288 5.723889 5.842385 38 H 11.211083 10.983591 8.586174 7.380716 7.361883 39 H 13.430260 13.002583 10.608963 9.474851 9.309569 40 H 12.390269 11.378737 9.275591 8.418240 7.923489 41 H 9.917770 8.981292 6.848951 5.938935 5.478895 42 H 4.144759 2.665356 1.087123 2.177079 2.908139 43 H 3.900242 3.168013 1.093401 2.117568 3.550985 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416463 1.453961 0.000000 19 C 2.755327 2.366593 1.344981 0.000000 20 C 2.442958 2.734731 2.359843 1.331721 0.000000 21 C 2.636090 3.732628 4.058232 3.631798 2.650239 22 C 3.090797 4.137322 4.655367 4.585763 3.876531 23 C 4.717303 5.573247 6.314643 6.618042 6.136128 24 C 4.828357 5.572137 6.005391 6.185108 5.775194 25 C 6.087125 6.657048 6.902201 7.105865 6.843752 26 C 7.162841 7.720441 8.079619 8.393205 8.150227 27 C 8.370636 8.825245 9.051603 9.365659 9.214137 28 C 8.646623 9.003007 9.003571 9.226787 9.159928 29 C 7.790649 8.121123 7.973909 8.082375 8.028751 30 C 6.477423 6.906930 6.855447 6.938532 6.787370 31 C 10.013433 10.298376 10.215810 10.443291 10.444344 32 H 5.561213 6.184749 6.860878 6.453693 5.634500 33 H 5.549139 6.153387 6.028640 4.910501 3.897394 34 H 1.082964 2.109905 3.401138 3.837991 3.432855 35 H 3.303328 2.191870 1.088475 2.162041 3.331263 36 H 3.478289 4.388278 4.375738 3.700093 2.727560 37 H 5.537140 6.335505 7.166608 7.577008 7.139974 38 H 7.215463 7.847002 8.389464 8.767441 8.461509 39 H 9.234904 9.690567 9.989126 10.361308 10.210488 40 H 8.286287 8.528963 8.200647 8.226209 8.248278 41 H 5.925276 6.329889 6.127455 6.074231 5.923800 42 H 4.313663 5.252703 5.269970 4.253008 2.952576 43 H 4.671886 5.866792 6.283198 5.520796 4.195073 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424020 0.000000 24 C 3.613505 2.216792 1.368131 0.000000 25 C 4.865411 3.587578 2.539606 1.475131 0.000000 26 C 6.098641 4.722058 3.021732 2.507081 1.401264 27 C 7.283867 5.974248 4.405094 3.778345 2.422013 28 C 7.450531 6.306125 5.207210 4.267450 2.792433 29 C 6.489393 5.518428 4.953970 3.764838 2.422050 30 C 5.127715 4.132235 3.772901 2.485695 1.400650 31 C 8.831537 7.726903 6.621078 5.705514 4.230509 32 H 6.302932 7.329222 9.053123 9.467238 10.897105 33 H 5.004372 6.455921 8.790440 8.600203 9.774258 34 H 2.961716 3.061179 4.264145 4.677286 6.023774 35 H 4.871062 5.274426 6.687674 6.291483 7.003230 36 H 1.085495 2.131789 4.486832 3.912320 4.945761 37 H 4.931672 3.482992 1.080118 2.212501 2.944772 38 H 6.293860 4.840736 2.721567 2.734508 2.162379 39 H 8.228652 6.868909 5.067109 4.654259 3.406319 40 H 6.951813 6.156556 5.897197 4.634958 3.406516 41 H 4.471670 3.734274 4.039999 2.676526 2.147024 42 H 2.751392 4.143527 6.477886 6.199782 7.344953 43 H 3.084929 4.113278 6.090407 6.132857 7.408628 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407592 1.400121 0.000000 29 C 2.790261 2.427787 1.398974 0.000000 30 C 2.415873 2.790767 2.407898 1.386857 0.000000 31 C 3.721766 2.455601 1.438077 2.455695 3.722908 32 H 11.919762 13.240236 13.622358 12.748794 11.372923 33 H 11.053151 12.175987 12.160669 11.019241 9.770171 34 H 6.953179 8.232095 8.680511 7.968071 6.638397 35 H 8.128422 8.984299 8.856152 7.845510 6.853744 36 H 6.264995 7.329798 7.313110 6.227895 4.937201 37 H 2.911312 4.245366 5.282072 5.311295 4.313324 38 H 1.084556 2.133317 3.385865 3.874729 3.403819 39 H 2.149154 1.084071 2.156510 3.408435 3.874811 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394208 3.874130 3.393864 2.147683 1.083428 42 H 8.604406 9.719745 9.744387 8.660204 7.392339 43 H 8.499687 9.715737 9.968769 9.065157 7.750928 31 32 33 34 35 31 C 0.000000 32 H 15.035630 0.000000 33 H 13.451311 4.168235 0.000000 34 H 10.077273 5.535151 6.123579 0.000000 35 H 9.982452 7.894484 7.019727 4.186018 0.000000 36 H 8.632451 6.869223 4.860568 3.972648 5.117568 37 H 6.624303 9.746879 9.768078 4.956047 7.481327 38 H 4.586825 11.772946 11.264037 6.845206 8.501648 39 H 2.673778 14.053732 13.154572 9.015585 9.904587 40 H 2.673986 13.224201 11.203481 8.584253 8.007164 41 H 4.600516 10.744684 8.888585 6.237969 6.164836 42 H 11.052869 5.194041 2.567936 4.798249 6.240314 43 H 11.330553 4.807513 3.518193 4.757831 7.295986 36 37 38 39 40 36 H 0.000000 37 H 5.560003 0.000000 38 H 6.614276 2.249111 0.000000 39 H 8.328861 4.697396 2.460370 0.000000 40 H 6.550540 6.333431 4.958904 4.301267 0.000000 41 H 4.134760 4.787102 4.295933 4.958190 2.483075 42 H 2.486734 7.484859 8.832390 10.686594 8.928327 43 H 3.237848 6.969142 8.527129 10.583054 9.506497 41 42 43 41 H 0.000000 42 H 6.577252 0.000000 43 H 7.126860 1.780559 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): 0.3272149 0.0637434 0.0618389 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 2865.8960419351 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000057 -0.000050 0.000033 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2105. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2341 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2099. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3418 2676. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000279 0.000000215 -0.000001211 2 9 -0.000000511 0.000001320 0.000000265 3 9 -0.000000329 0.000001057 0.000000933 4 8 -0.000000355 0.000000310 -0.000000328 5 1 -0.000000303 0.000001515 -0.000001177 6 7 -0.000000412 0.000002329 -0.000000393 7 7 -0.000000346 0.000001937 -0.000000312 8 7 -0.000000163 0.000000996 -0.000001254 9 7 0.000000167 -0.000000394 0.000000310 10 7 0.000000391 -0.000003935 0.000001126 11 6 0.000000060 0.000003417 -0.000001036 12 6 -0.000000468 0.000002636 0.000000402 13 6 -0.000000109 0.000001013 -0.000000112 14 6 0.000000341 0.000001573 -0.000000438 15 6 -0.000001040 0.000000848 0.000000385 16 6 0.000000183 0.000000796 -0.000000070 17 6 0.000000459 0.000001875 0.000000509 18 6 -0.000000652 0.000001525 0.000000986 19 6 -0.000000244 0.000000512 0.000001530 20 6 0.000000885 0.000001669 0.000000521 21 6 -0.000000024 -0.000000023 0.000000185 22 6 -0.000000146 -0.000000647 -0.000000817 23 6 -0.000000198 -0.000001161 -0.000000392 24 6 0.000000234 -0.000001125 -0.000000855 25 6 0.000000153 -0.000001709 0.000000015 26 6 -0.000000003 -0.000002380 0.000000049 27 6 0.000000312 -0.000002859 -0.000000274 28 6 0.000000267 -0.000002707 0.000000688 29 6 0.000000216 -0.000002464 0.000000973 30 6 0.000000321 -0.000001454 0.000000617 31 6 0.000000688 -0.000003532 0.000000032 32 1 -0.000000394 0.000002948 -0.000000843 33 1 -0.000000081 0.000001858 0.000000237 34 1 -0.000000141 0.000001159 -0.000000446 35 1 0.000000041 0.000001157 0.000001492 36 1 0.000000056 0.000000043 0.000000036 37 1 0.000000089 -0.000001119 -0.000001373 38 1 0.000000222 -0.000002019 -0.000000900 39 1 0.000000363 -0.000003074 -0.000000447 40 1 0.000000324 -0.000002543 0.000001195 41 1 0.000000146 -0.000001507 0.000000870 42 1 -0.000000029 0.000000954 -0.000000025 43 1 -0.000000249 0.000000991 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003935 RMS 0.000001187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000587 RMS 0.000000165 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 179 DE= 7.73D-11 DEPred=-4.82D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 2.80D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.41330340D-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. 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-7.318277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618121 5.312596 7.284429 2 9 0 -1.114005 7.942084 3.832592 3 9 0 3.890570 9.618394 3.870322 4 8 0 3.106233 5.627737 4.901547 5 1 0 3.255465 5.388007 3.965273 6 7 0 5.272912 7.439833 0.955628 7 7 0 4.363282 6.039323 2.465112 8 7 0 4.956406 7.080659 3.087597 9 7 0 2.048740 7.544115 8.478210 10 7 0 -0.372892 9.400886 15.457681 11 6 0 4.576237 6.301017 1.188013 12 6 0 5.490142 7.904727 2.173834 13 6 0 4.935425 7.172763 4.539305 14 6 0 3.532495 6.929913 5.061231 15 6 0 2.417070 8.010127 4.922016 16 6 0 1.059366 7.519452 4.584756 17 6 0 0.115820 8.375050 4.148229 18 6 0 0.349373 9.805962 4.257526 19 6 0 1.638374 10.186019 4.202690 20 6 0 2.662321 9.349265 4.360343 21 6 0 3.065453 7.582019 6.293756 22 6 0 2.282558 6.923130 7.359866 23 6 0 0.985111 5.532059 8.862340 24 6 0 1.313413 6.768404 9.347573 25 6 0 0.950694 7.317986 10.667576 26 6 0 0.329295 6.523616 11.640397 27 6 0 -0.014718 7.054627 12.873198 28 6 0 0.265986 8.398113 13.149949 29 6 0 0.891279 9.200887 12.189901 30 6 0 1.229581 8.659344 10.958782 31 6 0 -0.087908 8.953635 14.428314 32 1 0 4.216116 5.648182 0.406213 33 1 0 6.011098 8.812994 2.439974 34 1 0 0.827469 6.468494 4.705272 35 1 0 -0.477425 10.443470 4.565365 36 1 0 3.693244 8.374114 6.689688 37 1 0 0.411237 4.748237 9.334514 38 1 0 0.117232 5.478799 11.441276 39 1 0 -0.494842 6.436590 13.623346 40 1 0 1.106888 10.240105 12.411471 41 1 0 1.713543 9.271379 10.207112 42 1 0 5.320174 8.149292 4.822494 43 1 0 5.578068 6.392596 4.956286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127757 0.000000 3 F 5.946431 5.277993 0.000000 4 O 2.826997 4.930443 4.195706 0.000000 5 H 3.701807 5.062922 4.278848 0.977932 0.000000 6 N 7.611594 7.022954 3.892613 4.852677 4.163898 7 N 5.593733 5.957446 3.873992 2.772326 1.975336 8 N 5.646556 6.176322 2.861601 2.970613 2.555110 9 N 2.567143 5.634102 5.378439 4.193246 5.145055 10 N 9.353091 11.739678 12.348737 11.737671 12.702111 11 C 6.847898 6.485811 4.320868 4.050253 3.207989 12 C 6.915914 6.809378 2.893675 4.278800 3.812730 13 C 4.690462 6.138965 2.742329 2.421625 2.517366 14 C 3.350096 4.911619 2.962164 1.379442 1.911895 15 C 3.673688 3.695938 2.421526 2.480150 2.914408 16 C 3.531381 2.338355 3.596066 2.805103 3.122446 17 C 4.633711 1.341475 3.983953 4.130107 4.337427 18 C 5.564369 2.407506 3.567238 5.047039 5.296141 19 C 5.766088 3.570407 2.346286 4.839519 5.068754 20 C 5.092674 4.064396 1.349499 3.786784 4.024856 21 C 2.868184 4.863624 3.271189 2.399817 3.204937 22 C 1.743842 5.001656 4.693301 2.898243 3.850508 23 C 1.714255 5.959268 7.075315 4.494017 5.399679 24 C 2.543381 6.138803 6.690625 4.927724 5.886104 25 C 3.989077 7.167251 7.754832 6.383602 7.345588 26 C 4.701287 8.065791 9.090347 7.343438 8.292141 27 C 6.077432 9.150332 10.142779 8.678915 9.634462 28 C 6.764097 9.430031 10.036841 9.153039 10.117115 29 C 6.301648 8.686217 8.853557 8.413889 9.368668 30 C 4.985234 7.535877 7.631967 7.028695 7.982169 31 C 8.197731 10.693243 11.302274 10.584112 11.548467 32 H 7.360166 6.738860 5.279073 4.630366 3.695598 33 H 7.417531 7.311973 2.681641 4.964216 4.653018 34 H 2.934839 2.588891 4.472314 2.436834 2.758662 35 H 6.173369 2.683118 4.499247 6.012229 6.312866 36 H 3.746030 5.608858 3.088041 3.329357 4.065824 37 H 2.444979 6.542031 8.104418 5.261912 6.109639 38 H 4.422632 8.091711 9.417732 7.191965 8.108476 39 H 6.775681 9.925157 11.156935 9.470573 10.413583 40 H 7.129394 9.154804 9.004812 9.037160 9.974844 41 H 4.921701 7.099053 6.709305 6.585190 7.511235 42 H 5.273818 6.513178 2.260234 3.356490 3.552822 43 H 4.718880 6.960420 3.799044 2.588045 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185072 6.616558 6.142314 0.000000 10 N 15.685356 14.231595 13.667621 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815401 15.418381 12 C 1.321871 2.198724 1.341240 7.191554 14.597063 13 C 3.609427 2.431935 1.454778 4.897533 12.343164 14 C 4.488324 2.867611 2.438336 3.775515 11.377343 15 C 4.920702 3.702457 3.267604 3.605461 10.987190 16 C 5.561554 4.195180 4.197731 4.017270 11.127069 17 C 6.137014 5.131222 5.121686 4.814080 11.366392 18 C 6.382972 5.788936 5.479121 5.081140 11.230727 19 C 5.594177 5.257318 4.679320 5.042631 11.460211 20 C 4.696084 4.176229 3.468326 4.537828 11.505046 21 C 5.778296 4.326983 3.755865 2.409768 9.955301 22 C 7.086852 5.391580 5.042476 1.300380 8.874982 23 C 9.194615 7.252164 7.177535 2.308080 7.765985 24 C 9.303397 7.563169 7.249566 1.377761 6.863455 25 C 10.631009 8.975586 8.576604 2.459708 5.388456 26 C 11.808603 10.034612 9.740167 3.741301 4.831502 27 C 13.043615 11.336930 10.975916 4.879895 3.508956 28 C 13.217000 11.684069 11.179743 5.072738 2.596025 29 C 12.186424 10.799158 10.191790 4.226259 3.509489 30 C 10.858123 9.424809 8.850821 2.840422 4.833001 31 C 14.578864 13.092918 12.552490 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570252 16.176788 33 H 2.152620 3.226326 2.129031 7.332846 14.510742 34 H 5.896210 4.207669 4.476577 4.108956 11.209553 35 H 7.424178 6.873137 6.558873 5.486176 10.942598 36 H 6.020605 4.873114 4.030343 2.567509 9.719332 37 H 10.054169 8.029585 8.069866 3.351359 7.730147 38 H 11.848017 9.945584 9.786088 4.095853 5.635113 39 H 13.955091 12.176427 11.879939 5.845412 3.488081 40 H 12.507343 11.277443 10.570502 4.860658 3.489045 41 H 10.080358 8.798060 8.124217 2.466759 5.651412 42 H 3.931694 3.305277 2.069824 4.942952 12.127848 43 H 4.146697 2.794003 2.086119 5.117235 12.439575 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060385 3.622114 1.516442 0.000000 15 C 4.639594 4.124001 2.681373 1.558980 0.000000 16 C 5.038931 5.058928 3.891799 2.586688 1.482521 17 C 5.741064 5.744805 4.982673 3.820428 2.455131 18 C 6.290701 5.863784 5.295754 4.364615 2.818145 19 C 5.728224 4.914943 4.479237 3.863550 2.420393 20 C 4.797766 3.855397 3.152172 2.664904 1.472724 21 C 5.476499 4.791348 2.596610 1.470540 1.576499 22 C 6.613603 6.176330 3.880153 2.616507 2.672596 23 C 8.507807 8.406008 6.081573 4.784516 4.870060 24 C 8.800164 8.378474 6.033401 4.829403 4.727102 25 C 10.200044 9.648549 7.311284 6.184448 5.969990 26 C 11.284431 10.870033 8.489013 7.328778 7.190630 27 C 12.577294 12.062443 9.693898 8.580507 8.369461 28 C 12.886581 12.165950 9.871593 8.846075 8.513318 29 C 11.959502 11.097350 8.888197 7.934184 7.521177 30 C 10.593854 9.792709 7.559953 6.563189 6.186612 31 C 14.286224 13.505078 11.233783 10.244267 9.875972 32 H 1.080321 3.136817 4.463653 4.876409 5.404426 33 H 3.152183 1.080358 2.873085 4.069454 4.440964 34 H 5.143191 5.496495 4.171192 2.767088 2.224958 35 H 7.355672 6.912054 6.324330 5.354477 3.798218 36 H 5.945236 4.882838 2.758697 2.182528 2.210378 37 H 9.280292 9.329204 7.024289 5.723889 5.842382 38 H 11.211073 10.983568 8.586135 7.380699 7.361904 39 H 13.430254 13.002568 10.608938 9.474841 9.309586 40 H 12.390270 11.378757 9.275629 8.418252 7.923466 41 H 9.917772 8.981313 6.848996 5.938951 5.478863 42 H 4.144757 2.665352 1.087123 2.177080 2.908141 43 H 3.900248 3.168014 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366590 1.344980 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636092 3.732629 4.058232 3.631794 2.650238 22 C 3.090799 4.137322 4.655367 4.585758 3.876531 23 C 4.717306 5.573250 6.314644 6.618039 6.136129 24 C 4.828358 5.572137 6.005390 6.185104 5.775194 25 C 6.087126 6.657048 6.902200 7.105861 6.843753 26 C 7.162874 7.720489 8.079665 8.393233 8.150245 27 C 8.370663 8.825284 9.051642 9.365684 9.214152 28 C 8.646620 9.003002 9.003565 9.226782 9.159928 29 C 7.790618 8.121073 7.973855 8.082337 8.028735 30 C 6.477387 6.906875 6.855388 6.938489 6.787351 31 C 10.013429 10.298369 10.215802 10.443285 10.444344 32 H 5.561199 6.184733 6.860863 6.453678 5.634487 33 H 5.549143 6.153392 6.028648 4.910507 3.897398 34 H 1.082964 2.109904 3.401139 3.837987 3.432855 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388277 4.375736 3.700087 2.727557 37 H 5.537139 6.335503 7.166605 7.577001 7.139973 38 H 7.215522 7.847089 8.389547 8.767492 8.461537 39 H 9.234948 9.690633 9.989192 10.361350 10.210513 40 H 8.286235 8.528881 8.200557 8.226146 8.248250 41 H 5.925208 6.329785 6.127341 6.074149 5.923761 42 H 4.313665 5.252704 5.269972 4.253006 2.952575 43 H 4.671885 5.866791 6.283198 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098635 4.722054 3.021734 2.507080 1.401264 27 C 7.283863 5.974245 4.405094 3.778344 2.422013 28 C 7.450531 6.306124 5.207206 4.267449 2.792432 29 C 6.489399 5.518431 4.953965 3.764838 2.422049 30 C 5.127722 4.132239 3.772897 2.485695 1.400650 31 C 8.831538 7.726903 6.621074 5.705512 4.230508 32 H 6.302929 7.329217 9.053119 9.467233 10.897100 33 H 5.004374 6.455922 8.790442 8.600204 9.774260 34 H 2.961720 3.061183 4.264150 4.677290 6.023777 35 H 4.871060 5.274422 6.687673 6.291480 7.003224 36 H 1.085495 2.131790 4.486834 3.912321 4.945764 37 H 4.931672 3.482992 1.080118 2.212502 2.944771 38 H 6.293847 4.840727 2.721573 2.734506 2.162378 39 H 8.228645 6.868905 5.067111 4.654258 3.406319 40 H 6.951823 6.156561 5.897191 4.634958 3.406515 41 H 4.471684 3.734282 4.039993 2.676527 2.147024 42 H 2.751395 4.143530 6.477888 6.199784 7.344958 43 H 3.084929 4.113277 6.090406 6.132856 7.408628 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455694 3.722907 32 H 11.919759 13.240233 13.622352 12.748787 11.372916 33 H 11.053140 12.175979 12.160675 11.019260 9.770190 34 H 6.953213 8.232122 8.680510 7.968043 6.638366 35 H 8.128476 8.984344 8.856141 7.845439 6.853667 36 H 6.264983 7.329790 7.313115 6.227914 4.937221 37 H 2.911319 4.245369 5.282067 5.311287 4.313315 38 H 1.084556 2.133318 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604388 9.719732 9.744395 8.660234 7.392370 43 H 8.499654 9.715711 9.968773 9.065191 7.750964 31 32 33 34 35 31 C 0.000000 32 H 15.035623 0.000000 33 H 13.451318 4.168234 0.000000 34 H 10.077270 5.535138 6.123582 0.000000 35 H 9.982439 7.894470 7.019734 4.186019 0.000000 36 H 8.632455 6.869218 4.860569 3.972651 5.117564 37 H 6.624297 9.746875 9.768079 4.956048 7.481322 38 H 4.586826 11.772942 11.264011 6.845267 8.501748 39 H 2.673778 14.053730 13.154556 9.015629 9.904666 40 H 2.673985 13.224193 11.203512 8.584207 8.007046 41 H 4.600515 10.744675 8.888618 6.237910 6.164693 42 H 11.052877 5.194038 2.567933 4.798251 6.240314 43 H 11.330557 4.807519 3.518191 4.757831 7.295985 36 37 38 39 40 36 H 0.000000 37 H 5.560005 0.000000 38 H 6.614250 2.249134 0.000000 39 H 8.328846 4.697403 2.460372 0.000000 40 H 6.550569 6.333420 4.958905 4.301268 0.000000 41 H 4.134800 4.787091 4.295933 4.958190 2.483075 42 H 2.486737 7.484862 8.832350 10.686569 8.928373 43 H 3.237848 6.969142 8.527066 10.583010 9.506553 41 42 43 41 H 0.000000 42 H 6.577307 0.000000 43 H 7.126929 1.780559 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): 0.3272156 0.0637435 0.0618389 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 2865.8965454920 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000061 0.000047 -0.000031 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2645 2483. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3292 2692. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 0.000000022 -0.000000110 -0.000001048 2 9 -0.000000189 0.000001472 0.000000335 3 9 -0.000000190 0.000001327 0.000000866 4 8 -0.000000140 0.000000795 -0.000000921 5 1 -0.000000240 0.000001380 -0.000001070 6 7 -0.000000334 0.000002660 -0.000000286 7 7 -0.000000269 0.000002052 -0.000000759 8 7 -0.000000217 0.000001623 -0.000000471 9 7 0.000000065 -0.000000665 0.000000007 10 7 0.000000453 -0.000003903 0.000001015 11 6 -0.000000287 0.000002720 -0.000000800 12 6 -0.000000227 0.000002132 0.000000075 13 6 -0.000000119 0.000001038 -0.000000296 14 6 -0.000000028 0.000000996 -0.000000378 15 6 -0.000000251 0.000000871 0.000000160 16 6 -0.000000062 0.000001088 0.000000012 17 6 -0.000000073 0.000001375 0.000000474 18 6 -0.000000184 0.000001283 0.000001117 19 6 -0.000000067 0.000001214 0.000001246 20 6 0.000000099 0.000001215 0.000000763 21 6 -0.000000048 0.000000233 0.000000033 22 6 0.000000026 -0.000000301 -0.000000396 23 6 0.000000056 -0.000000908 -0.000000830 24 6 0.000000104 -0.000001130 -0.000000368 25 6 0.000000195 -0.000001697 -0.000000068 26 6 0.000000214 -0.000002193 -0.000000325 27 6 0.000000308 -0.000002611 -0.000000108 28 6 0.000000311 -0.000002827 0.000000543 29 6 0.000000233 -0.000002483 0.000000943 30 6 0.000000223 -0.000001823 0.000000550 31 6 0.000000492 -0.000003530 0.000000489 32 1 -0.000000383 0.000002976 -0.000000994 33 1 -0.000000196 0.000001973 0.000000356 34 1 -0.000000144 0.000001061 -0.000000452 35 1 -0.000000049 0.000001155 0.000001478 36 1 0.000000004 0.000000082 0.000000249 37 1 0.000000058 -0.000001097 -0.000001244 38 1 0.000000178 -0.000002068 -0.000000893 39 1 0.000000314 -0.000003057 -0.000000432 40 1 0.000000347 -0.000002552 0.000001265 41 1 0.000000222 -0.000001519 0.000000804 42 1 -0.000000094 0.000000904 0.000000083 43 1 -0.000000131 0.000000849 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003903 RMS 0.000001147 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 0.000000037 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 180 DE= -4.50D-11 DEPred=-7.32D-11 R= 6.15D-01 Trust test= 6.15D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.27696627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81168 0.18832 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 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 -0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 0.00000 -0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 -0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 0.00000 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0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.491676D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618161 5.312580 7.284442 2 9 0 -1.114005 7.942084 3.832634 3 9 0 3.890571 9.618388 3.870315 4 8 0 3.106243 5.627732 4.901548 5 1 0 3.255458 5.388008 3.965269 6 7 0 5.272893 7.439844 0.955614 7 7 0 4.363259 6.039335 2.465098 8 7 0 4.956401 7.080660 3.087584 9 7 0 2.048753 7.544110 8.478211 10 7 0 -0.372938 9.400905 15.457655 11 6 0 4.576206 6.301035 1.187999 12 6 0 5.490139 7.904727 2.173822 13 6 0 4.935432 7.172759 4.539293 14 6 0 3.532506 6.929908 5.061230 15 6 0 2.417080 8.010122 4.922026 16 6 0 1.059372 7.519448 4.584775 17 6 0 0.115822 8.375049 4.148261 18 6 0 0.349378 9.805961 4.257561 19 6 0 1.638379 10.186014 4.202714 20 6 0 2.662328 9.349261 4.360352 21 6 0 3.065473 7.582011 6.293760 22 6 0 2.282581 6.923120 7.359871 23 6 0 0.985143 5.532045 8.862350 24 6 0 1.313429 6.768397 9.347575 25 6 0 0.950698 7.317985 10.667573 26 6 0 0.329281 6.523621 11.640388 27 6 0 -0.014744 7.054637 12.873183 28 6 0 0.265964 8.398122 13.149934 29 6 0 0.891273 9.200890 12.189892 30 6 0 1.229588 8.659342 10.958779 31 6 0 -0.087943 8.953650 14.428293 32 1 0 4.216070 5.648209 0.406198 33 1 0 6.011109 8.812985 2.439963 34 1 0 0.827476 6.468491 4.705292 35 1 0 -0.477416 10.443468 4.565413 36 1 0 3.693266 8.374106 6.689689 37 1 0 0.411276 4.748220 9.334526 38 1 0 0.117213 5.478805 11.441266 39 1 0 -0.494881 6.436605 13.623327 40 1 0 1.106885 10.240108 12.411462 41 1 0 1.713562 9.271373 10.207113 42 1 0 5.320183 8.149287 4.822481 43 1 0 5.578078 6.392591 4.956267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127767 0.000000 3 F 5.946435 5.277991 0.000000 4 O 2.826993 4.930446 4.195706 0.000000 5 H 3.701802 5.062915 4.278843 0.977932 0.000000 6 N 7.611595 7.022959 3.892602 4.852682 4.163904 7 N 5.593729 5.957435 3.873975 2.772327 1.975339 8 N 5.646553 6.176325 2.861595 2.970615 2.555114 9 N 2.567142 5.634076 5.378441 4.193245 5.145052 10 N 9.353090 11.739610 12.348735 11.737671 12.702107 11 C 6.847897 6.485803 4.320850 4.050257 3.207994 12 C 6.915914 6.809388 2.893672 4.278803 3.812736 13 C 4.690458 6.138967 2.742328 2.421626 2.517370 14 C 3.350094 4.911620 2.962164 1.379442 1.911895 15 C 3.673692 3.695939 2.421527 2.480150 2.914403 16 C 3.531389 2.338355 3.596065 2.805105 3.122438 17 C 4.633720 1.341475 3.983952 4.130110 4.337420 18 C 5.564377 2.407507 3.567238 5.047041 5.296135 19 C 5.766092 3.570406 2.346286 4.839518 5.068746 20 C 5.092678 4.064397 1.349499 3.786784 4.024850 21 C 2.868184 4.863623 3.271193 2.399817 3.204935 22 C 1.743841 5.001648 4.693304 2.898241 3.850504 23 C 1.714255 5.959258 7.075317 4.494015 5.399674 24 C 2.543381 6.138775 6.690627 4.927723 5.886100 25 C 3.989077 7.167209 7.754832 6.383602 7.345584 26 C 4.701287 8.065738 9.090346 7.343439 8.292139 27 C 6.077432 9.150271 10.142778 8.678916 9.634459 28 C 6.764097 9.429972 10.036840 9.153039 10.117111 29 C 6.301648 8.686167 8.853556 8.413888 9.368664 30 C 4.985235 7.535836 7.631967 7.028694 7.982165 31 C 8.197731 10.693178 11.302271 10.584111 11.548463 32 H 7.360164 6.738845 5.279051 4.630368 3.695602 33 H 7.417533 7.311993 2.681653 4.964221 4.653025 34 H 2.934847 2.588891 4.472313 2.436836 2.758654 35 H 6.173377 2.683120 4.499247 6.012230 6.312860 36 H 3.746029 5.608856 3.088047 3.329357 4.065824 37 H 2.444979 6.542023 8.104420 5.261908 6.109633 38 H 4.422631 8.091658 9.417732 7.191967 8.108475 39 H 6.775680 9.925092 11.156934 9.470575 10.413581 40 H 7.129395 9.154755 9.004811 9.037159 9.974839 41 H 4.921702 7.099023 6.709306 6.585188 7.511230 42 H 5.273815 6.513180 2.260236 3.356490 3.552825 43 H 4.718873 6.960421 3.799044 2.588044 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616556 6.142317 0.000000 10 N 15.685355 14.231593 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418376 12 C 1.321871 2.198724 1.341240 7.191558 14.597069 13 C 3.609427 2.431936 1.454778 4.897539 12.343179 14 C 4.488326 2.867607 2.438336 3.775516 11.377344 15 C 4.920702 3.702446 3.267603 3.605452 10.987173 16 C 5.561556 4.195168 4.197732 4.017253 11.127035 17 C 6.137017 5.131210 5.121688 4.814057 11.366338 18 C 6.382974 5.788923 5.479122 5.081116 11.230669 19 C 5.594175 5.257302 4.679317 5.042613 11.460170 20 C 4.696080 4.176214 3.468323 4.537819 11.505026 21 C 5.778297 4.326979 3.755865 2.409768 9.955301 22 C 7.086853 5.391577 5.042477 1.300380 8.874982 23 C 9.194616 7.252161 7.177536 2.308080 7.765984 24 C 9.303398 7.563166 7.249569 1.377761 6.863454 25 C 10.631009 8.975584 8.576609 2.459708 5.388456 26 C 11.808605 10.034613 9.740174 3.741302 4.831501 27 C 13.043617 11.336930 10.975924 4.879896 3.508955 28 C 13.217000 11.684067 11.179750 5.072738 2.596025 29 C 12.186422 10.799154 10.191794 4.226258 3.509488 30 C 10.858121 9.424805 8.850824 2.840421 4.833000 31 C 14.578863 13.092916 12.552497 6.477325 1.157949 32 H 2.151439 2.100884 3.128871 8.570245 16.176776 33 H 2.152619 3.226326 2.129031 7.332854 14.510755 34 H 5.896214 4.207660 4.476578 4.108941 11.209521 35 H 7.424181 6.873125 6.558874 5.486146 10.942522 36 H 6.020605 4.873111 4.030344 2.567514 9.719339 37 H 10.054169 8.029582 8.069865 3.351359 7.730147 38 H 11.848021 9.945587 9.786097 4.095855 5.635112 39 H 13.955094 12.176428 11.879948 5.845413 3.488080 40 H 12.507339 11.277438 10.570505 4.860656 3.489045 41 H 10.080355 8.798054 8.124218 2.466758 5.651412 42 H 3.931692 3.305277 2.069823 4.942960 12.127865 43 H 4.146698 2.794011 2.086120 5.117247 12.439601 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060383 3.622116 1.516442 0.000000 15 C 4.639586 4.124006 2.681372 1.558979 0.000000 16 C 5.038923 5.058935 3.891799 2.586689 1.482521 17 C 5.741055 5.744814 4.982674 3.820428 2.455131 18 C 6.290691 5.863794 5.295754 4.364616 2.818145 19 C 5.728210 4.914949 4.479235 3.863547 2.420391 20 C 4.797753 3.855399 3.152171 2.664903 1.472724 21 C 5.476496 4.791350 2.596611 1.470540 1.576498 22 C 6.613601 6.176333 3.880155 2.616507 2.672593 23 C 8.507805 8.406010 6.081574 4.784515 4.870058 24 C 8.800161 8.378478 6.033406 4.829404 4.727094 25 C 10.200040 9.648554 7.311294 6.184449 5.969978 26 C 11.284430 10.870040 8.489026 7.328781 7.190617 27 C 12.577292 12.062451 9.693912 8.580510 8.369446 28 C 12.886577 12.165956 9.871605 8.846077 8.513303 29 C 11.959496 11.097354 8.888206 7.934185 7.521164 30 C 10.593848 9.792712 7.559961 6.563189 6.186600 31 C 14.286218 13.505084 11.233797 10.244269 9.875955 32 H 1.080321 3.136817 4.463654 4.876407 5.404415 33 H 3.152182 1.080358 2.873083 4.069459 4.440976 34 H 5.143186 5.496502 4.171192 2.767089 2.224958 35 H 7.355662 6.912063 6.324329 5.354476 3.798217 36 H 5.945233 4.882840 2.758698 2.182528 2.210378 37 H 9.280290 9.329205 7.024289 5.723888 5.842380 38 H 11.211074 10.983577 8.586149 7.380703 7.361892 39 H 13.430253 13.002577 10.608954 9.474845 9.309571 40 H 12.390262 11.378760 9.275637 8.418252 7.923453 41 H 9.917764 8.981314 6.849001 5.938950 5.478854 42 H 4.144755 2.665350 1.087123 2.177080 2.908141 43 H 3.900254 3.168011 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416465 1.453961 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442958 2.734732 2.359847 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631791 2.650238 22 C 3.090794 4.137316 4.655360 4.585752 3.876530 23 C 4.717301 5.573241 6.314637 6.618032 6.136128 24 C 4.828342 5.572114 6.005368 6.185087 5.775187 25 C 6.087103 6.657013 6.902164 7.105836 6.843741 26 C 7.162847 7.720448 8.079623 8.393203 8.150231 27 C 8.370632 8.825236 9.051592 9.365649 9.214136 28 C 8.646590 9.002955 9.003515 9.226746 9.159911 29 C 7.790591 8.121032 7.973810 8.082306 8.028720 30 C 6.477365 6.906841 6.855351 6.938462 6.787339 31 C 10.013396 10.298317 10.215746 10.443245 10.444325 32 H 5.561186 6.184718 6.860846 6.453658 5.634469 33 H 5.549158 6.153411 6.028669 4.910526 3.897412 34 H 1.082964 2.109905 3.401139 3.837984 3.432856 35 H 3.303329 2.191873 1.088475 2.162041 3.331266 36 H 3.478289 4.388275 4.375734 3.700084 2.727558 37 H 5.537135 6.335497 7.166600 7.576997 7.139973 38 H 7.215494 7.847048 8.389506 8.767463 8.461524 39 H 9.234916 9.690582 9.989140 10.361314 10.210496 40 H 8.286209 8.528841 8.200513 8.226114 8.248235 41 H 5.925191 6.329759 6.127312 6.074128 5.923751 42 H 4.313665 5.252705 5.269972 4.253005 2.952574 43 H 4.671886 5.866792 6.283199 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587579 2.539606 1.475132 0.000000 26 C 6.098637 4.722055 3.021733 2.507080 1.401264 27 C 7.283864 5.974245 4.405093 3.778345 2.422013 28 C 7.450531 6.306124 5.207206 4.267449 2.792432 29 C 6.489399 5.518431 4.953966 3.764838 2.422049 30 C 5.127721 4.132239 3.772898 2.485695 1.400650 31 C 8.831537 7.726902 6.621073 5.705512 4.230507 32 H 6.302924 7.329213 9.053115 9.467227 10.897093 33 H 5.004380 6.455928 8.790447 8.600212 9.774270 34 H 2.961720 3.061178 4.264144 4.677274 6.023755 35 H 4.871056 5.274413 6.687662 6.291451 7.003179 36 H 1.085495 2.131792 4.486835 3.912324 4.945769 37 H 4.931672 3.482992 1.080118 2.212502 2.944772 38 H 6.293849 4.840728 2.721571 2.734506 2.162378 39 H 8.228647 6.868906 5.067110 4.654258 3.406319 40 H 6.951822 6.156560 5.897192 4.634958 3.406515 41 H 4.471682 3.734282 4.039995 2.676528 2.147024 42 H 2.751396 4.143532 6.477891 6.199791 7.344969 43 H 3.084929 4.113280 6.090408 6.132866 7.408644 26 27 28 29 30 26 C 0.000000 27 C 1.385682 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919753 13.240225 13.622341 12.748776 11.372905 33 H 11.053152 12.175992 12.160686 11.019270 9.770198 34 H 6.953186 8.232093 8.680482 7.968019 6.638345 35 H 8.128422 8.984281 8.856075 7.845381 6.853620 36 H 6.264991 7.329798 7.313121 6.227919 4.937226 37 H 2.911318 4.245368 5.282068 5.311289 4.313318 38 H 1.084556 2.133318 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604403 9.719748 9.744410 8.660246 7.392380 43 H 8.499677 9.715735 9.968796 9.065209 7.750979 31 32 33 34 35 31 C 0.000000 32 H 15.035612 0.000000 33 H 13.451329 4.168234 0.000000 34 H 10.077240 5.535128 6.123595 0.000000 35 H 9.982367 7.894453 7.019755 4.186019 0.000000 36 H 8.632462 6.869214 4.860574 3.972650 5.117558 37 H 6.624298 9.746870 9.768083 4.956043 7.481315 38 H 4.586825 11.772938 11.264024 6.845240 8.501696 39 H 2.673777 14.053723 13.154570 9.015597 9.904598 40 H 2.673985 13.224180 11.203521 8.584184 8.006988 41 H 4.600514 10.744664 8.888624 6.237895 6.164655 42 H 11.052893 5.194036 2.567930 4.798252 6.240313 43 H 11.330581 4.807526 3.518183 4.757832 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614258 2.249129 0.000000 39 H 8.328854 4.697401 2.460372 0.000000 40 H 6.550573 6.333422 4.958905 4.301268 0.000000 41 H 4.134802 4.787095 4.295933 4.958190 2.483074 42 H 2.486739 7.484863 8.832366 10.686587 8.928384 43 H 3.237849 6.969142 8.527090 10.583038 9.506570 41 42 43 41 H 0.000000 42 H 6.577313 0.000000 43 H 7.126938 1.780559 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): 0.3272169 0.0637436 0.0618390 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 2865.8975643571 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000039 -0.000024 0.000016 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1389. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2106 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2860. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2018 750. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000168 -0.000000327 -0.000001005 2 9 -0.000000039 0.000001536 0.000000333 3 9 0.000000009 0.000001480 0.000000837 4 8 -0.000000097 0.000001067 -0.000001173 5 1 -0.000000159 0.000001279 -0.000001060 6 7 -0.000000270 0.000002796 -0.000000196 7 7 -0.000000180 0.000002073 -0.000001031 8 7 -0.000000274 0.000001937 -0.000000101 9 7 0.000000025 -0.000000887 0.000000053 10 7 0.000000526 -0.000003932 0.000000916 11 6 -0.000000462 0.000002241 -0.000000604 12 6 -0.000000173 0.000002040 -0.000000065 13 6 -0.000000134 0.000001036 -0.000000415 14 6 -0.000000166 0.000000755 -0.000000393 15 6 0.000000144 0.000000786 0.000000091 16 6 -0.000000237 0.000001203 0.000000068 17 6 -0.000000289 0.000001185 0.000000455 18 6 0.000000176 0.000001200 0.000001163 19 6 -0.000000075 0.000001409 0.000001138 20 6 -0.000000462 0.000001145 0.000000868 21 6 -0.000000020 0.000000357 -0.000000086 22 6 0.000000033 -0.000000087 -0.000000173 23 6 0.000000124 -0.000000681 -0.000001025 24 6 0.000000106 -0.000001076 -0.000000186 25 6 0.000000188 -0.000001737 -0.000000089 26 6 0.000000360 -0.000002041 -0.000000644 27 6 0.000000299 -0.000002855 -0.000000134 28 6 0.000000381 -0.000002953 0.000000339 29 6 0.000000391 -0.000002318 0.000000613 30 6 0.000000158 -0.000002093 0.000000463 31 6 0.000000245 -0.000003286 0.000001217 32 1 -0.000000350 0.000002975 -0.000001076 33 1 -0.000000250 0.000002062 0.000000411 34 1 -0.000000137 0.000001002 -0.000000458 35 1 -0.000000100 0.000001149 0.000001447 36 1 -0.000000004 0.000000115 0.000000364 37 1 0.000000059 -0.000001078 -0.000001199 38 1 0.000000206 -0.000002070 -0.000000840 39 1 0.000000327 -0.000003071 -0.000000334 40 1 0.000000311 -0.000002496 0.000001327 41 1 0.000000177 -0.000001516 0.000000792 42 1 -0.000000113 0.000000892 0.000000145 43 1 -0.000000089 0.000000783 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003932 RMS 0.000001151 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 0.000000083 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 181 DE= 1.86D-11 DEPred=-7.49D-12 R=-2.49D+00 Trust test=-2.49D+00 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.10415532D-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: 0.18006 0.81994 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 -0.00000 0.00000 2.06623 R21 2.94604 -0.00000 0.00000 -0.00000 0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 -0.00000 0.00000 -0.00000 2.80156 R24 2.78305 0.00000 -0.00000 0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 -0.00000 0.00000 2.04651 R28 2.74759 0.00000 -0.00000 0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 0.00000 -0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 -0.00000 0.00000 2.05692 R31 2.51659 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 -0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.911885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618141 5.312588 7.284435 2 9 0 -1.114004 7.942089 3.832616 3 9 0 3.890573 9.618389 3.870319 4 8 0 3.106236 5.627734 4.901547 5 1 0 3.255458 5.388008 3.965270 6 7 0 5.272903 7.439838 0.955621 7 7 0 4.363266 6.039330 2.465104 8 7 0 4.956403 7.080658 3.087590 9 7 0 2.048747 7.544111 8.478211 10 7 0 -0.372919 9.400896 15.457666 11 6 0 4.576218 6.301028 1.188005 12 6 0 5.490142 7.904725 2.173828 13 6 0 4.935429 7.172758 4.539298 14 6 0 3.532501 6.929909 5.061231 15 6 0 2.417076 8.010124 4.922021 16 6 0 1.059369 7.519452 4.584766 17 6 0 0.115822 8.375053 4.148248 18 6 0 0.349379 9.805964 4.257546 19 6 0 1.638380 10.186018 4.202704 20 6 0 2.662327 9.349263 4.360349 21 6 0 3.065464 7.582013 6.293758 22 6 0 2.282570 6.923124 7.359869 23 6 0 0.985127 5.532052 8.862345 24 6 0 1.313421 6.768400 9.347574 25 6 0 0.950696 7.317985 10.667574 26 6 0 0.329296 6.523616 11.640396 27 6 0 -0.014723 7.054630 12.873193 28 6 0 0.265973 8.398118 13.149941 29 6 0 0.891266 9.200891 12.189893 30 6 0 1.229576 8.659346 10.958777 31 6 0 -0.087928 8.953643 14.428302 32 1 0 4.216087 5.648200 0.406203 33 1 0 6.011108 8.812985 2.439969 34 1 0 0.827472 6.468495 4.705283 35 1 0 -0.477416 10.443473 4.565393 36 1 0 3.693257 8.374108 6.689689 37 1 0 0.411255 4.748229 9.334520 38 1 0 0.117239 5.478797 11.441277 39 1 0 -0.494848 6.436593 13.623342 40 1 0 1.106870 10.240111 12.411459 41 1 0 1.713537 9.271381 10.207106 42 1 0 5.320180 8.149286 4.822488 43 1 0 5.578072 6.392590 4.956275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127763 0.000000 3 F 5.946433 5.277992 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701804 5.062917 4.278845 0.977932 0.000000 6 N 7.611595 7.022958 3.892607 4.852680 4.163902 7 N 5.593731 5.957438 3.873981 2.772326 1.975338 8 N 5.646555 6.176324 2.861597 2.970614 2.555113 9 N 2.567143 5.634087 5.378440 4.193246 5.145053 10 N 9.353090 11.739639 12.348736 11.737671 12.702109 11 C 6.847898 6.485806 4.320857 4.050256 3.207992 12 C 6.915915 6.809385 2.893674 4.278802 3.812734 13 C 4.690460 6.138966 2.742329 2.421625 2.517368 14 C 3.350095 4.911620 2.962164 1.379442 1.911895 15 C 3.673690 3.695938 2.421526 2.480150 2.914404 16 C 3.531386 2.338355 3.596066 2.805104 3.122440 17 C 4.633716 1.341475 3.983952 4.130109 4.337422 18 C 5.564373 2.407507 3.567238 5.047040 5.296137 19 C 5.766090 3.570406 2.346286 4.839518 5.068749 20 C 5.092676 4.064397 1.349499 3.786783 4.024852 21 C 2.868184 4.863623 3.271191 2.399817 3.204936 22 C 1.743842 5.001652 4.693302 2.898242 3.850506 23 C 1.714255 5.959262 7.075316 4.494016 5.399676 24 C 2.543381 6.138787 6.690626 4.927724 5.886102 25 C 3.989077 7.167228 7.754832 6.383602 7.345586 26 C 4.701287 8.065768 9.090347 7.343438 8.292140 27 C 6.077432 9.150303 10.142778 8.678915 9.634460 28 C 6.764097 9.429997 10.036841 9.153039 10.117112 29 C 6.301648 8.686183 8.853556 8.413889 9.368666 30 C 4.985234 7.535847 7.631966 7.028695 7.982167 31 C 8.197731 10.693205 11.302273 10.584112 11.548464 32 H 7.360166 6.738851 5.279059 4.630368 3.695601 33 H 7.417533 7.311987 2.681649 4.964219 4.653023 34 H 2.934843 2.588891 4.472314 2.436835 2.758657 35 H 6.173373 2.683119 4.499247 6.012230 6.312862 36 H 3.746030 5.608856 3.088044 3.329357 4.065824 37 H 2.444979 6.542025 8.104419 5.261910 6.109636 38 H 4.422632 8.091693 9.417733 7.191965 8.108474 39 H 6.775681 9.925129 11.156935 9.470573 10.413582 40 H 7.129394 9.154766 9.004811 9.037161 9.974841 41 H 4.921702 7.099023 6.709305 6.585190 7.511233 42 H 5.273816 6.513179 2.260236 3.356490 3.552824 43 H 4.718876 6.960420 3.799044 2.588044 2.717685 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616557 6.142316 0.000000 10 N 15.685356 14.231594 13.667625 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815399 15.418378 12 C 1.321871 2.198724 1.341240 7.191556 14.597067 13 C 3.609427 2.431936 1.454778 4.897537 12.343173 14 C 4.488325 2.867608 2.438336 3.775516 11.377344 15 C 4.920702 3.702449 3.267603 3.605457 10.987180 16 C 5.561556 4.195171 4.197731 4.017261 11.127050 17 C 6.137017 5.131214 5.121687 4.814067 11.366361 18 C 6.382974 5.788927 5.479121 5.081126 11.230694 19 C 5.594176 5.257307 4.679318 5.042621 11.460188 20 C 4.696081 4.176218 3.468324 4.537823 11.505035 21 C 5.778297 4.326980 3.755865 2.409768 9.955301 22 C 7.086853 5.391578 5.042476 1.300380 8.874982 23 C 9.194616 7.252162 7.177536 2.308080 7.765984 24 C 9.303398 7.563167 7.249567 1.377761 6.863454 25 C 10.631010 8.975585 8.576606 2.459708 5.388456 26 C 11.808604 10.034611 9.740169 3.741301 4.831501 27 C 13.043616 11.336929 10.975920 4.879895 3.508956 28 C 13.217000 11.684068 11.179747 5.072738 2.596025 29 C 12.186424 10.799156 10.191793 4.226259 3.509488 30 C 10.858123 9.424807 8.850824 2.840422 4.833000 31 C 14.578863 13.092917 12.552494 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570248 16.176781 33 H 2.152619 3.226325 2.129031 7.332851 14.510750 34 H 5.896213 4.207662 4.476577 4.108948 11.209535 35 H 7.424180 6.873128 6.558873 5.486159 10.942554 36 H 6.020605 4.873112 4.030344 2.567512 9.719337 37 H 10.054170 8.029584 8.069866 3.351359 7.730146 38 H 11.848019 9.945584 9.786090 4.095853 5.635113 39 H 13.955093 12.176427 11.879942 5.845412 3.488080 40 H 12.507342 11.277441 10.570506 4.860658 3.489045 41 H 10.080358 8.798057 8.124220 2.466760 5.651412 42 H 3.931693 3.305277 2.069824 4.942957 12.127858 43 H 4.146697 2.794008 2.086120 5.117242 12.439591 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060384 3.622116 1.516442 0.000000 15 C 4.639589 4.124004 2.681372 1.558979 0.000000 16 C 5.038925 5.058933 3.891799 2.586688 1.482521 17 C 5.741058 5.744811 4.982674 3.820428 2.455131 18 C 6.290694 5.863791 5.295754 4.364615 2.818145 19 C 5.728215 4.914947 4.479236 3.863548 2.420392 20 C 4.797758 3.855399 3.152171 2.664904 1.472724 21 C 5.476497 4.791349 2.596611 1.470540 1.576499 22 C 6.613602 6.176332 3.880154 2.616507 2.672594 23 C 8.507806 8.406010 6.081574 4.784515 4.870059 24 C 8.800162 8.378476 6.033404 4.829403 4.727097 25 C 10.200042 9.648552 7.311289 6.184449 5.969984 26 C 11.284430 10.870036 8.489018 7.328779 7.190625 27 C 12.577293 12.062447 9.693904 8.580508 8.369454 28 C 12.886579 12.165954 9.871600 8.846076 8.513310 29 C 11.959499 11.097354 8.888204 7.934186 7.521169 30 C 10.593850 9.792712 7.559960 6.563190 6.186604 31 C 14.286221 13.505082 11.233791 10.244268 9.875963 32 H 1.080321 3.136817 4.463654 4.876408 5.404419 33 H 3.152182 1.080358 2.873084 4.069457 4.440972 34 H 5.143188 5.496500 4.171192 2.767089 2.224958 35 H 7.355666 6.912060 6.324329 5.354476 3.798217 36 H 5.945234 4.882839 2.758698 2.182528 2.210378 37 H 9.280292 9.329205 7.024289 5.723889 5.842381 38 H 11.211073 10.983571 8.586139 7.380700 7.361900 39 H 13.430253 13.002572 10.608944 9.474842 9.309580 40 H 12.390266 11.378761 9.275637 8.418253 7.923457 41 H 9.917768 8.981316 6.849003 5.938952 5.478855 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900251 3.168012 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058231 3.631792 2.650238 22 C 3.090796 4.137318 4.655363 4.585754 3.876530 23 C 4.717303 5.573245 6.314640 6.618035 6.136128 24 C 4.828350 5.572125 6.005378 6.185095 5.775190 25 C 6.087114 6.657028 6.902180 7.105847 6.843746 26 C 7.162862 7.720471 8.079646 8.393220 8.150239 27 C 8.370649 8.825261 9.051618 9.365667 9.214145 28 C 8.646603 9.002975 9.003536 9.226762 9.159919 29 C 7.790600 8.121045 7.973824 8.082316 8.028725 30 C 6.477371 6.906850 6.855361 6.938470 6.787342 31 C 10.013410 10.298340 10.215770 10.443263 10.444333 32 H 5.561191 6.184723 6.860852 6.453665 5.634475 33 H 5.549153 6.153405 6.028662 4.910520 3.897407 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388276 4.375734 3.700085 2.727557 37 H 5.537137 6.335499 7.166601 7.576999 7.139973 38 H 7.215513 7.847075 8.389533 8.767482 8.461532 39 H 9.234935 9.690612 9.989169 10.361335 10.210506 40 H 8.286215 8.528850 8.200523 8.226122 8.248239 41 H 5.925191 6.329760 6.127313 6.074129 5.923752 42 H 4.313666 5.252705 5.269972 4.253006 2.952575 43 H 4.671885 5.866792 6.283199 5.520792 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587579 2.539605 1.475132 0.000000 26 C 6.098635 4.722054 3.021734 2.507080 1.401264 27 C 7.283863 5.974245 4.405093 3.778344 2.422013 28 C 7.450531 6.306124 5.207206 4.267449 2.792432 29 C 6.489400 5.518431 4.953965 3.764838 2.422049 30 C 5.127722 4.132239 3.772897 2.485695 1.400650 31 C 8.831538 7.726902 6.621073 5.705512 4.230507 32 H 6.302926 7.329215 9.053117 9.467230 10.897096 33 H 5.004378 6.455926 8.790445 8.600209 9.774266 34 H 2.961720 3.061180 4.264147 4.677281 6.023765 35 H 4.871057 5.274417 6.687666 6.291463 7.003199 36 H 1.085495 2.131791 4.486835 3.912323 4.945767 37 H 4.931672 3.482992 1.080118 2.212502 2.944771 38 H 6.293847 4.840727 2.721573 2.734506 2.162378 39 H 8.228645 6.868905 5.067111 4.654258 3.406319 40 H 6.951823 6.156561 5.897191 4.634958 3.406515 41 H 4.471684 3.734283 4.039993 2.676528 2.147024 42 H 2.751396 4.143531 6.477889 6.199788 7.344964 43 H 3.084929 4.113279 6.090407 6.132861 7.408637 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919756 13.240229 13.622346 12.748780 11.372909 33 H 11.053146 12.175985 12.160682 11.019268 9.770196 34 H 6.953201 8.232109 8.680494 7.968027 6.638351 35 H 8.128451 8.984313 8.856103 7.845399 6.853633 36 H 6.264986 7.329793 7.313119 6.227918 4.937226 37 H 2.911319 4.245368 5.282067 5.311287 4.313316 38 H 1.084556 2.133318 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604394 9.719739 9.744404 8.660243 7.392378 43 H 8.499663 9.715722 9.968786 9.065204 7.750976 31 32 33 34 35 31 C 0.000000 32 H 15.035617 0.000000 33 H 13.451325 4.168234 0.000000 34 H 10.077253 5.535132 6.123591 0.000000 35 H 9.982397 7.894459 7.019748 4.186019 0.000000 36 H 8.632459 6.869216 4.860572 3.972651 5.117559 37 H 6.624297 9.746873 9.768082 4.956045 7.481317 38 H 4.586825 11.772940 11.264016 6.845258 8.501729 39 H 2.673777 14.053726 13.154563 9.015616 9.904636 40 H 2.673985 13.224185 11.203520 8.584190 8.007001 41 H 4.600514 10.744668 8.888625 6.237896 6.164657 42 H 11.052886 5.194037 2.567931 4.798252 6.240314 43 H 11.330571 4.807523 3.518185 4.757832 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614252 2.249134 0.000000 39 H 8.328849 4.697403 2.460372 0.000000 40 H 6.550574 6.333420 4.958905 4.301268 0.000000 41 H 4.134804 4.787092 4.295933 4.958190 2.483075 42 H 2.486738 7.484863 8.832355 10.686576 8.928383 43 H 3.237849 6.969143 8.527073 10.583021 9.506568 41 42 43 41 H 0.000000 42 H 6.577316 0.000000 43 H 7.126941 1.780559 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): 0.3272164 0.0637436 0.0618389 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 2865.8971425691 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000024 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1945 16. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3152 486. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 -0.000000051 -0.000000201 -0.000000987 2 9 -0.000000084 0.000001522 0.000000355 3 9 -0.000000114 0.000001395 0.000000849 4 8 -0.000000119 0.000000947 -0.000001032 5 1 -0.000000200 0.000001333 -0.000001065 6 7 -0.000000319 0.000002720 -0.000000182 7 7 -0.000000269 0.000002042 -0.000000871 8 7 -0.000000191 0.000001799 -0.000000296 9 7 0.000000069 -0.000000740 -0.000000073 10 7 0.000000464 -0.000003915 0.000000935 11 6 -0.000000363 0.000002539 -0.000000728 12 6 -0.000000194 0.000002059 -0.000000058 13 6 -0.000000116 0.000001033 -0.000000373 14 6 -0.000000134 0.000000790 -0.000000369 15 6 0.000000027 0.000000894 0.000000184 16 6 -0.000000183 0.000001133 0.000000005 17 6 -0.000000216 0.000001295 0.000000441 18 6 -0.000000016 0.000001258 0.000001144 19 6 -0.000000119 0.000001298 0.000001225 20 6 -0.000000147 0.000001180 0.000000789 21 6 -0.000000044 0.000000300 -0.000000047 22 6 0.000000034 -0.000000169 -0.000000266 23 6 0.000000082 -0.000000869 -0.000000956 24 6 0.000000099 -0.000001134 -0.000000312 25 6 0.000000201 -0.000001714 -0.000000070 26 6 0.000000214 -0.000002154 -0.000000412 27 6 0.000000295 -0.000002690 -0.000000125 28 6 0.000000336 -0.000002877 0.000000446 29 6 0.000000298 -0.000002433 0.000000807 30 6 0.000000241 -0.000001870 0.000000549 31 6 0.000000402 -0.000003433 0.000000841 32 1 -0.000000387 0.000002984 -0.000001020 33 1 -0.000000204 0.000002006 0.000000389 34 1 -0.000000138 0.000001023 -0.000000456 35 1 -0.000000054 0.000001127 0.000001464 36 1 -0.000000006 0.000000073 0.000000306 37 1 0.000000067 -0.000001085 -0.000001214 38 1 0.000000197 -0.000002069 -0.000000874 39 1 0.000000320 -0.000003062 -0.000000398 40 1 0.000000330 -0.000002531 0.000001286 41 1 0.000000207 -0.000001527 0.000000790 42 1 -0.000000102 0.000000903 0.000000113 43 1 -0.000000113 0.000000816 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003915 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000026 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 182 DE= -1.23D-11 DEPred=-1.91D-11 R= 6.42D-01 Trust test= 6.42D-01 RLast= 4.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-8.28558581D-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: 0.97513 0.02487 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 -0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 -0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 -0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 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 0.000009 0.000004 NO Predicted change in Energy=-1.720351D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618151 5.312582 7.284439 2 9 0 -1.114004 7.942092 3.832629 3 9 0 3.890576 9.618387 3.870320 4 8 0 3.106238 5.627731 4.901546 5 1 0 3.255454 5.388008 3.965267 6 7 0 5.272898 7.439842 0.955617 7 7 0 4.363255 6.039336 2.465098 8 7 0 4.956401 7.080658 3.087586 9 7 0 2.048752 7.544109 8.478211 10 7 0 -0.372937 9.400905 15.457656 11 6 0 4.576205 6.301036 1.187999 12 6 0 5.490144 7.904723 2.173825 13 6 0 4.935431 7.172755 4.539294 14 6 0 3.532504 6.929906 5.061230 15 6 0 2.417080 8.010122 4.922024 16 6 0 1.059372 7.519452 4.584772 17 6 0 0.115824 8.375054 4.148258 18 6 0 0.349383 9.805966 4.257559 19 6 0 1.638384 10.186017 4.202714 20 6 0 2.662331 9.349262 4.360353 21 6 0 3.065470 7.582009 6.293759 22 6 0 2.282577 6.923120 7.359870 23 6 0 0.985135 5.532047 8.862348 24 6 0 1.313426 6.768397 9.347575 25 6 0 0.950697 7.317984 10.667573 26 6 0 0.329300 6.523615 11.640396 27 6 0 -0.014724 7.054631 12.873192 28 6 0 0.265965 8.398122 13.149935 29 6 0 0.891256 9.200895 12.189886 30 6 0 1.229571 8.659347 10.958772 31 6 0 -0.087941 8.953650 14.428294 32 1 0 4.216068 5.648212 0.406197 33 1 0 6.011117 8.812979 2.439968 34 1 0 0.827474 6.468495 4.705287 35 1 0 -0.477410 10.443474 4.565411 36 1 0 3.693265 8.374103 6.689690 37 1 0 0.411264 4.748224 9.334523 38 1 0 0.117248 5.478795 11.441281 39 1 0 -0.494847 6.436595 13.623341 40 1 0 1.106855 10.240116 12.411450 41 1 0 1.713531 9.271382 10.207100 42 1 0 5.320184 8.149281 4.822485 43 1 0 5.578074 6.392584 4.956268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127766 0.000000 3 F 5.946434 5.277992 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701804 5.062914 4.278844 0.977932 0.000000 6 N 7.611596 7.022961 3.892605 4.852681 4.163904 7 N 5.593730 5.957431 3.873975 2.772325 1.975337 8 N 5.646554 6.176323 2.861595 2.970614 2.555114 9 N 2.567143 5.634079 5.378439 4.193246 5.145053 10 N 9.353090 11.739615 12.348733 11.737673 12.702109 11 C 6.847898 6.485801 4.320851 4.050256 3.207993 12 C 6.915916 6.809390 2.893676 4.278804 3.812736 13 C 4.690459 6.138967 2.742329 2.421625 2.517369 14 C 3.350095 4.911620 2.962164 1.379442 1.911895 15 C 3.673692 3.695939 2.421526 2.480150 2.914402 16 C 3.531389 2.338355 3.596066 2.805105 3.122438 17 C 4.633719 1.341475 3.983952 4.130109 4.337420 18 C 5.564375 2.407507 3.567238 5.047040 5.296134 19 C 5.766092 3.570406 2.346286 4.839518 5.068747 20 C 5.092678 4.064397 1.349499 3.786784 4.024850 21 C 2.868184 4.863623 3.271192 2.399817 3.204936 22 C 1.743842 5.001649 4.693303 2.898242 3.850505 23 C 1.714255 5.959259 7.075316 4.494017 5.399676 24 C 2.543381 6.138779 6.690625 4.927725 5.886101 25 C 3.989077 7.167214 7.754830 6.383603 7.345585 26 C 4.701287 8.065756 9.090346 7.343439 8.292140 27 C 6.077432 9.150288 10.142777 8.678916 9.634460 28 C 6.764097 9.429977 10.036838 9.153040 10.117112 29 C 6.301648 8.686161 8.853553 8.413890 9.368666 30 C 4.985234 7.535828 7.631963 7.028696 7.982167 31 C 8.197731 10.693183 11.302269 10.584113 11.548464 32 H 7.360165 6.738842 5.279051 4.630368 3.695601 33 H 7.417535 7.311997 2.681657 4.964221 4.653025 34 H 2.934847 2.588891 4.472313 2.436835 2.758653 35 H 6.173374 2.683119 4.499247 6.012229 6.312859 36 H 3.746029 5.608855 3.088045 3.329357 4.065824 37 H 2.444979 6.542023 8.104419 5.261911 6.109636 38 H 4.422632 8.091687 9.417732 7.191966 8.108475 39 H 6.775681 9.925115 11.156933 9.470575 10.413582 40 H 7.129394 9.154741 9.004807 9.037161 9.974840 41 H 4.921701 7.099003 6.709301 6.585190 7.511232 42 H 5.273815 6.513180 2.260237 3.356490 3.552825 43 H 4.718874 6.960420 3.799045 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616554 6.142316 0.000000 10 N 15.685355 14.231592 13.667627 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418375 12 C 1.321871 2.198724 1.341240 7.191558 14.597069 13 C 3.609427 2.431936 1.454778 4.897539 12.343178 14 C 4.488326 2.867606 2.438336 3.775516 11.377345 15 C 4.920702 3.702442 3.267601 3.605454 10.987175 16 C 5.561557 4.195164 4.197730 4.017256 11.127038 17 C 6.137018 5.131206 5.121686 4.814060 11.366342 18 C 6.382975 5.788919 5.479120 5.081117 11.230672 19 C 5.594177 5.257299 4.679317 5.042614 11.460172 20 C 4.696081 4.176211 3.468322 4.537820 11.505027 21 C 5.778297 4.326977 3.755865 2.409768 9.955301 22 C 7.086853 5.391576 5.042476 1.300380 8.874982 23 C 9.194617 7.252161 7.177536 2.308080 7.765984 24 C 9.303398 7.563166 7.249568 1.377761 6.863454 25 C 10.631010 8.975583 8.576607 2.459708 5.388456 26 C 11.808605 10.034611 9.740171 3.741301 4.831501 27 C 13.043617 11.336928 10.975921 4.879895 3.508956 28 C 13.217000 11.684066 11.179748 5.072738 2.596025 29 C 12.186423 10.799154 10.191794 4.226259 3.509488 30 C 10.858122 9.424804 8.850825 2.840422 4.833000 31 C 14.578863 13.092915 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570245 16.176776 33 H 2.152620 3.226325 2.129031 7.332854 14.510755 34 H 5.896214 4.207656 4.476577 4.108944 11.209525 35 H 7.424182 6.873120 6.558872 5.486148 10.942526 36 H 6.020605 4.873110 4.030344 2.567513 9.719339 37 H 10.054171 8.029583 8.069866 3.351359 7.730146 38 H 11.848020 9.945584 9.786092 4.095853 5.635113 39 H 13.955093 12.176426 11.879944 5.845412 3.488080 40 H 12.507340 11.277438 10.570507 4.860658 3.489045 41 H 10.080356 8.798054 8.124221 2.466760 5.651412 42 H 3.931693 3.305277 2.069824 4.942958 12.127863 43 H 4.146697 2.794011 2.086120 5.117246 12.439601 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060383 3.622117 1.516442 0.000000 15 C 4.639584 4.124007 2.681372 1.558979 0.000000 16 C 5.038921 5.058937 3.891799 2.586688 1.482521 17 C 5.741053 5.744816 4.982674 3.820428 2.455131 18 C 6.290688 5.863795 5.295754 4.364615 2.818145 19 C 5.728209 4.914951 4.479236 3.863548 2.420392 20 C 4.797752 3.855402 3.152171 2.664903 1.472724 21 C 5.476495 4.791351 2.596611 1.470540 1.576499 22 C 6.613601 6.176334 3.880155 2.616507 2.672594 23 C 8.507806 8.406012 6.081574 4.784516 4.870058 24 C 8.800161 8.378478 6.033406 4.829404 4.727095 25 C 10.200040 9.648554 7.311292 6.184449 5.969980 26 C 11.284429 10.870038 8.489020 7.328779 7.190622 27 C 12.577292 12.062449 9.693907 8.580508 8.369450 28 C 12.886577 12.165956 9.871604 8.846077 8.513305 29 C 11.959496 11.097356 8.888209 7.934186 7.521163 30 C 10.593847 9.792714 7.559964 6.563191 6.186598 31 C 14.286218 13.505084 11.233796 10.244269 9.875958 32 H 1.080321 3.136817 4.463654 4.876406 5.404413 33 H 3.152182 1.080358 2.873084 4.069460 4.440978 34 H 5.143184 5.496503 4.171192 2.767089 2.224958 35 H 7.355660 6.912065 6.324329 5.354476 3.798217 36 H 5.945233 4.882840 2.758698 2.182529 2.210378 37 H 9.280292 9.329207 7.024290 5.723889 5.842381 38 H 11.211073 10.983573 8.586140 7.380701 7.361899 39 H 13.430252 13.002574 10.608947 9.474843 9.309577 40 H 12.390262 11.378763 9.275642 8.418253 7.923450 41 H 9.917764 8.981318 6.849007 5.938952 5.478849 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900253 3.168010 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366588 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058229 3.631791 2.650238 22 C 3.090795 4.137316 4.655360 4.585752 3.876529 23 C 4.717302 5.573243 6.314637 6.618033 6.136128 24 C 4.828345 5.572118 6.005369 6.185089 5.775187 25 C 6.087107 6.657017 6.902167 7.105838 6.843742 26 C 7.162857 7.720462 8.079635 8.393212 8.150235 27 C 8.370641 8.825249 9.051604 9.365657 9.214140 28 C 8.646593 9.002959 9.003518 9.226748 9.159912 29 C 7.790588 8.121027 7.973804 8.082301 8.028717 30 C 6.477361 6.906834 6.855343 6.938457 6.787335 31 C 10.013400 10.298322 10.215750 10.443248 10.444326 32 H 5.561183 6.184714 6.860842 6.453656 5.634467 33 H 5.549160 6.153415 6.028673 4.910530 3.897416 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375732 3.700084 2.727557 37 H 5.537136 6.335497 7.166599 7.576997 7.139973 38 H 7.215510 7.847070 8.389526 8.767477 8.461530 39 H 9.234928 9.690601 9.989157 10.361325 10.210502 40 H 8.286202 8.528829 8.200499 8.226105 8.248229 41 H 5.925180 6.329742 6.127293 6.074114 5.923743 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587579 2.539605 1.475132 0.000000 26 C 6.098635 4.722054 3.021734 2.507080 1.401264 27 C 7.283863 5.974245 4.405094 3.778344 2.422013 28 C 7.450531 6.306124 5.207206 4.267449 2.792432 29 C 6.489400 5.518431 4.953965 3.764838 2.422049 30 C 5.127722 4.132239 3.772896 2.485695 1.400650 31 C 8.831538 7.726902 6.621073 5.705512 4.230507 32 H 6.302923 7.329212 9.053116 9.467227 10.897093 33 H 5.004381 6.455929 8.790448 8.600212 9.774270 34 H 2.961720 3.061180 4.264146 4.677278 6.023759 35 H 4.871055 5.274413 6.687662 6.291453 7.003183 36 H 1.085495 2.131791 4.486835 3.912323 4.945768 37 H 4.931672 3.482992 1.080118 2.212502 2.944771 38 H 6.293847 4.840727 2.721573 2.734506 2.162378 39 H 8.228645 6.868905 5.067111 4.654258 3.406319 40 H 6.951823 6.156561 5.897190 4.634958 3.406515 41 H 4.471684 3.734282 4.039993 2.676527 2.147024 42 H 2.751396 4.143532 6.477890 6.199790 7.344966 43 H 3.084930 4.113280 6.090408 6.132865 7.408643 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919754 13.240226 13.622341 12.748775 11.372904 33 H 11.053149 12.175989 12.160686 11.019272 9.770201 34 H 6.953197 8.232103 8.680486 7.968017 6.638343 35 H 8.128437 8.984295 8.856079 7.845373 6.853610 36 H 6.264986 7.329794 7.313120 6.227920 4.937228 37 H 2.911319 4.245369 5.282067 5.311286 4.313315 38 H 1.084556 2.133318 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604396 9.719742 9.744408 8.660248 7.392382 43 H 8.499669 9.715729 9.968795 9.065214 7.750984 31 32 33 34 35 31 C 0.000000 32 H 15.035612 0.000000 33 H 13.451330 4.168234 0.000000 34 H 10.077244 5.535125 6.123597 0.000000 35 H 9.982371 7.894450 7.019759 4.186019 0.000000 36 H 8.632461 6.869213 4.860575 3.972651 5.117557 37 H 6.624297 9.746873 9.768085 4.956045 7.481313 38 H 4.586826 11.772940 11.264019 6.845257 8.501720 39 H 2.673777 14.053725 13.154566 9.015611 9.904619 40 H 2.673985 13.224178 11.203524 8.584179 8.006970 41 H 4.600514 10.744662 8.888629 6.237886 6.164631 42 H 11.052891 5.194037 2.567931 4.798252 6.240314 43 H 11.330581 4.807525 3.518182 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614251 2.249134 0.000000 39 H 8.328850 4.697403 2.460372 0.000000 40 H 6.550577 6.333419 4.958905 4.301268 0.000000 41 H 4.134807 4.787091 4.295933 4.958190 2.483075 42 H 2.486738 7.484863 8.832356 10.686578 8.928389 43 H 3.237851 6.969144 8.527076 10.583027 9.506579 41 42 43 41 H 0.000000 42 H 6.577320 0.000000 43 H 7.126950 1.780559 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): 0.3272168 0.0637436 0.0618389 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 2865.8974833534 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2118. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1794 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1843. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2346 1826. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 2 cycles NFock= 2 Conv=0.99D-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 -0.000000151 -0.000000998 2 9 -0.000000028 0.000001523 0.000000347 3 9 -0.000000081 0.000001395 0.000000856 4 8 -0.000000153 0.000000978 -0.000000983 5 1 -0.000000171 0.000001333 -0.000001073 6 7 -0.000000302 0.000002731 -0.000000157 7 7 -0.000000207 0.000001952 -0.000000832 8 7 -0.000000193 0.000001832 -0.000000322 9 7 0.000000156 -0.000000736 -0.000000088 10 7 0.000000517 -0.000003943 0.000000947 11 6 -0.000000295 0.000002565 -0.000000734 12 6 -0.000000305 0.000002106 -0.000000110 13 6 -0.000000138 0.000001039 -0.000000390 14 6 -0.000000133 0.000000682 -0.000000343 15 6 0.000000062 0.000000970 0.000000225 16 6 -0.000000207 0.000001113 0.000000019 17 6 -0.000000283 0.000001374 0.000000428 18 6 -0.000000035 0.000001194 0.000001126 19 6 -0.000000138 0.000001322 0.000001214 20 6 -0.000000158 0.000001156 0.000000815 21 6 -0.000000056 0.000000284 -0.000000070 22 6 0.000000010 -0.000000165 -0.000000279 23 6 0.000000056 -0.000000901 -0.000000962 24 6 0.000000075 -0.000001167 -0.000000325 25 6 0.000000183 -0.000001712 -0.000000066 26 6 0.000000179 -0.000002164 -0.000000383 27 6 0.000000294 -0.000002704 -0.000000126 28 6 0.000000357 -0.000002898 0.000000428 29 6 0.000000323 -0.000002433 0.000000803 30 6 0.000000242 -0.000001824 0.000000560 31 6 0.000000360 -0.000003400 0.000000843 32 1 -0.000000351 0.000002959 -0.000001010 33 1 -0.000000233 0.000002007 0.000000381 34 1 -0.000000131 0.000001005 -0.000000442 35 1 -0.000000048 0.000001128 0.000001430 36 1 -0.000000003 0.000000074 0.000000299 37 1 0.000000069 -0.000001078 -0.000001215 38 1 0.000000179 -0.000002065 -0.000000885 39 1 0.000000322 -0.000003059 -0.000000402 40 1 0.000000350 -0.000002533 0.000001295 41 1 0.000000209 -0.000001527 0.000000793 42 1 -0.000000100 0.000000910 0.000000114 43 1 -0.000000121 0.000000827 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003943 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000047 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 183 DE= 4.55D-12 DEPred=-1.72D-12 R=-2.64D+00 Trust test=-2.64D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-5.54353970D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.26676816D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 -0.00000 -0.00000 2.78304 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 0.00000 0.00000 0.00000 2.54165 R30 2.05692 -0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 0.00000 0.00000 0.00000 2.51659 R32 2.79248 -0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58539 0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 0.00000 0.00000 0.00000 0.00000 2.78760 R37 2.64801 0.00000 0.00000 -0.00000 -0.00000 2.64801 R38 2.64685 0.00000 0.00000 -0.00000 -0.00000 2.64685 R39 2.61856 0.00000 0.00000 0.00000 0.00000 2.61856 R40 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R43 2.64368 0.00000 0.00000 0.00000 0.00000 2.64368 R44 2.71757 0.00000 0.00000 0.00000 0.00000 2.71757 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 0.00000 0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 0.00000 0.00000 0.00000 0.00000 1.87034 A3 1.79467 0.00000 0.00000 0.00000 0.00000 1.79467 A4 1.79475 0.00000 0.00000 0.00000 0.00000 1.79475 A5 1.91189 -0.00000 0.00000 -0.00000 -0.00000 1.91189 A6 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09724 A7 2.27402 0.00000 0.00000 0.00000 0.00000 2.27403 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99894 -0.00000 0.00000 -0.00000 -0.00000 1.99894 A10 2.15931 0.00000 0.00000 -0.00000 -0.00000 2.15931 A11 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21673 0.00000 0.00000 0.00000 0.00000 2.21673 A14 2.14194 -0.00000 0.00000 -0.00000 -0.00000 2.14194 A15 1.92480 0.00000 0.00000 -0.00000 -0.00000 1.92480 A16 1.88779 0.00000 0.00000 0.00000 0.00000 1.88779 A17 1.90383 -0.00000 0.00000 -0.00000 -0.00000 1.90382 A18 1.96234 -0.00000 0.00000 -0.00000 -0.00000 1.96234 A19 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A20 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A21 1.97927 0.00000 0.00000 0.00000 0.00000 1.97927 A22 2.00717 0.00000 0.00000 0.00000 0.00000 2.00717 A23 2.00148 0.00000 0.00000 0.00000 0.00000 2.00148 A24 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A25 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A26 2.03335 0.00000 0.00000 -0.00000 -0.00000 2.03334 A27 2.14713 0.00000 0.00000 0.00000 0.00000 2.14714 A28 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A29 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A30 2.10631 -0.00000 0.00000 0.00000 0.00000 2.10631 A31 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A32 2.08516 -0.00000 0.00000 -0.00000 -0.00000 2.08516 A33 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A34 2.11021 -0.00000 0.00000 0.00000 0.00000 2.11022 A35 2.07440 0.00000 0.00000 -0.00000 -0.00000 2.07440 A36 2.08110 -0.00000 0.00000 -0.00000 -0.00000 2.08110 A37 2.01415 0.00000 0.00000 0.00000 0.00000 2.01416 A38 2.06650 -0.00000 0.00000 -0.00000 -0.00000 2.06650 A39 2.18219 -0.00000 0.00000 -0.00000 -0.00000 2.18219 A40 2.15858 -0.00000 0.00000 -0.00001 -0.00001 2.15857 A41 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 A42 2.13119 -0.00000 0.00000 -0.00000 -0.00000 2.13118 A43 2.08109 0.00000 0.00000 0.00000 0.00000 2.08110 A44 2.18367 0.00000 0.00000 0.00000 0.00000 2.18367 A45 2.03266 -0.00000 0.00000 0.00000 0.00000 2.03266 A46 2.13050 0.00000 0.00000 0.00000 0.00000 2.13050 A47 1.93593 -0.00000 0.00000 0.00000 0.00000 1.93594 A48 1.94832 -0.00000 0.00000 -0.00000 -0.00000 1.94832 A49 1.99295 -0.00000 0.00000 -0.00000 -0.00000 1.99295 A50 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A51 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A52 1.93215 -0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10095 0.00000 0.00000 -0.00000 -0.00000 2.10095 A54 2.25007 -0.00000 0.00000 -0.00000 -0.00000 2.25007 A55 1.99661 -0.00000 0.00000 -0.00000 -0.00000 1.99661 A56 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 A57 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A58 2.11656 0.00000 0.00000 0.00000 0.00000 2.11656 A59 2.08734 -0.00000 0.00000 -0.00000 -0.00000 2.08734 A60 2.07928 -0.00000 0.00000 -0.00000 -0.00000 2.07928 A61 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A62 2.10061 -0.00000 0.00000 0.00000 0.00000 2.10061 A63 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A64 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A65 2.10262 -0.00000 0.00000 -0.00000 -0.00000 2.10262 A66 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A67 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A68 2.09098 -0.00000 0.00000 0.00000 0.00000 2.09098 A69 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A70 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A71 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 2.10591 -0.00000 0.00000 0.00000 0.00000 2.10592 A74 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A75 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A76 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14154 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00908 0.00000 0.00000 0.00000 0.00000 0.00908 D2 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D3 -0.01021 -0.00000 0.00000 0.00000 0.00000 -0.01021 D4 3.12743 0.00000 0.00000 0.00001 0.00001 3.12744 D5 -0.89479 0.00000 0.00000 0.00002 0.00002 -0.89477 D6 1.65035 -0.00000 0.00000 0.00002 0.00002 1.65037 D7 2.87009 0.00000 0.00000 0.00002 0.00002 2.87011 D8 -0.00694 0.00000 0.00000 0.00000 0.00000 -0.00694 D9 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D10 0.00581 -0.00000 0.00000 -0.00000 -0.00000 0.00581 D11 -3.13010 -0.00000 0.00000 0.00000 0.00000 -3.13009 D12 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00114 D13 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D14 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D15 -3.13624 -0.00000 0.00000 0.00000 0.00000 -3.13624 D16 -0.00314 -0.00000 0.00000 0.00000 0.00000 -0.00313 D17 3.13306 -0.00000 0.00000 -0.00000 -0.00000 3.13305 D18 -3.13736 -0.00000 0.00000 -0.00000 -0.00000 -3.13737 D19 -0.00117 -0.00000 0.00000 -0.00001 -0.00001 -0.00118 D20 -0.83325 -0.00000 0.00000 -0.00002 -0.00002 -0.83328 D21 -2.98572 -0.00000 0.00000 -0.00002 -0.00002 -2.98574 D22 1.22035 -0.00000 0.00000 -0.00002 -0.00002 1.22033 D23 2.30031 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2.45235 0.00000 0.00000 0.00000 0.00000 2.45235 D42 -0.06735 0.00000 0.00000 0.00000 0.00000 -0.06735 D43 0.07413 -0.00000 0.00000 0.00000 0.00000 0.07414 D44 2.66745 -0.00000 0.00000 0.00000 0.00000 2.66745 D45 -2.39449 -0.00000 0.00000 0.00000 0.00000 -2.39448 D46 0.19883 -0.00000 0.00000 -0.00000 -0.00000 0.19883 D47 -2.87590 0.00000 0.00000 0.00000 0.00000 -2.87590 D48 0.28044 0.00000 0.00000 0.00000 0.00000 0.28044 D49 -0.28707 0.00000 0.00000 0.00000 0.00000 -0.28706 D50 2.86927 0.00000 0.00000 0.00000 0.00000 2.86927 D51 2.29126 0.00000 0.00000 0.00000 0.00000 2.29126 D52 -0.83559 0.00000 0.00000 0.00000 0.00000 -0.83559 D53 0.07328 -0.00000 0.00000 -0.00001 -0.00001 0.07328 D54 3.07233 -0.00000 0.00000 -0.00000 -0.00000 3.07233 D55 -2.47345 -0.00000 0.00000 -0.00001 -0.00001 -2.47346 D56 0.52560 -0.00000 0.00000 -0.00000 -0.00000 0.52559 D57 1.24221 -0.00000 0.00000 -0.00001 -0.00001 1.24220 D58 -2.04192 -0.00000 0.00000 -0.00000 -0.00000 -2.04193 D59 -0.20288 -0.00000 0.00000 -0.00000 -0.00000 -0.20288 D60 -2.55640 -0.00000 0.00000 -0.00000 -0.00000 -2.55640 D61 2.32291 -0.00000 0.00000 -0.00000 -0.00000 2.32290 D62 -0.03061 -0.00000 0.00000 -0.00000 -0.00000 -0.03062 D63 3.13487 -0.00000 0.00000 -0.00000 -0.00000 3.13487 D64 -0.20872 -0.00000 0.00000 -0.00000 -0.00000 -0.20872 D65 -0.02157 -0.00000 0.00000 0.00000 0.00000 -0.02157 D66 2.91802 0.00000 0.00000 0.00000 0.00000 2.91803 D67 -2.83055 0.00000 0.00000 -0.00000 -0.00000 -2.83055 D68 0.51542 -0.00000 0.00000 -0.00000 -0.00000 0.51542 D69 0.50887 -0.00000 0.00000 -0.00000 -0.00000 0.50887 D70 -2.42834 -0.00000 0.00000 -0.00000 -0.00000 -2.42835 D71 -0.27323 0.00000 0.00000 -0.00000 -0.00000 -0.27323 D72 2.64857 0.00000 0.00000 0.00000 0.00000 2.64857 D73 2.73958 -0.00000 0.00000 0.00001 0.00001 2.73958 D74 -0.25356 -0.00000 0.00000 0.00000 0.00000 -0.25356 D75 -0.12376 -0.00000 0.00000 -0.00002 -0.00002 -0.12378 D76 3.00473 -0.00000 0.00000 -0.00001 -0.00001 3.00471 D77 1.19504 -0.00000 0.00000 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0.00000 0.00000 -0.00548 D96 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00357 D98 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 -0.00000 0.00000 0.00001 0.00001 3.12957 D100 -0.00785 -0.00000 0.00000 0.00001 0.00001 -0.00785 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 -0.00000 0.00000 0.00000 0.00000 3.13612 D104 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00314 D105 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000396 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.858274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618150 5.312588 7.284438 2 9 0 -1.114015 7.942033 3.832603 3 9 0 3.890540 9.618405 3.870315 4 8 0 3.106253 5.627740 4.901549 5 1 0 3.255495 5.388007 3.965276 6 7 0 5.272903 7.439845 0.955622 7 7 0 4.363304 6.039326 2.465117 8 7 0 4.956406 7.080678 3.087594 9 7 0 2.048742 7.544116 8.478209 10 7 0 -0.372889 9.400897 15.457678 11 6 0 4.576251 6.301016 1.188016 12 6 0 5.490125 7.904751 2.173825 13 6 0 4.935426 7.172788 4.539301 14 6 0 3.532500 6.929920 5.061231 15 6 0 2.417062 8.010122 4.922014 16 6 0 1.059363 7.519429 4.584760 17 6 0 0.115805 8.375015 4.148235 18 6 0 0.349342 9.805930 4.257526 19 6 0 1.638338 10.186004 4.202685 20 6 0 2.662294 9.349262 4.360338 21 6 0 3.065453 7.582025 6.293754 22 6 0 2.282567 6.923130 7.359868 23 6 0 0.985137 5.532050 8.862348 24 6 0 1.313422 6.768402 9.347576 25 6 0 0.950699 7.317986 10.667576 26 6 0 0.329199 6.523648 11.640359 27 6 0 -0.014813 7.054661 12.873159 28 6 0 0.265990 8.398119 13.149949 29 6 0 0.891379 9.200862 12.189938 30 6 0 1.229681 8.659317 10.958820 31 6 0 -0.087904 8.953643 14.428313 32 1 0 4.216143 5.648168 0.406219 33 1 0 6.011060 8.813031 2.439959 34 1 0 0.827480 6.468469 4.705281 35 1 0 -0.477464 10.443427 4.565365 36 1 0 3.693235 8.374129 6.689684 37 1 0 0.411280 4.748220 9.334529 38 1 0 0.117049 5.478854 11.441207 39 1 0 -0.495016 6.436648 13.623277 40 1 0 1.107064 10.240058 12.411536 41 1 0 1.713717 9.271329 10.207178 42 1 0 5.320162 8.149323 4.822487 43 1 0 5.578081 6.392631 4.956284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127755 0.000000 3 F 5.946433 5.277994 0.000000 4 O 2.827001 4.930443 4.195707 0.000000 5 H 3.701813 5.062931 4.278851 0.977932 0.000000 6 N 7.611594 7.022958 3.892620 4.852673 4.163891 7 N 5.593735 5.957460 3.874003 2.772324 1.975332 8 N 5.646556 6.176325 2.861604 2.970610 2.555105 9 N 2.567142 5.634095 5.378437 4.193248 5.145058 10 N 9.353094 11.739673 12.348730 11.737675 12.702116 11 C 6.847899 6.485824 4.320880 4.050250 3.207984 12 C 6.915914 6.809376 2.893676 4.278796 3.812724 13 C 4.690463 6.138966 2.742330 2.421625 2.517363 14 C 3.350097 4.911619 2.962166 1.379441 1.911896 15 C 3.673690 3.695938 2.421525 2.480150 2.914412 16 C 3.531381 2.338355 3.596067 2.805103 3.122453 17 C 4.633710 1.341474 3.983954 4.130107 4.337435 18 C 5.564368 2.407506 3.567237 5.047038 5.296146 19 C 5.766090 3.570408 2.346285 4.839520 5.068761 20 C 5.092675 4.064395 1.349499 3.786784 4.024860 21 C 2.868185 4.863622 3.271189 2.399818 3.204940 22 C 1.743842 5.001653 4.693300 2.898246 3.850512 23 C 1.714255 5.959261 7.075314 4.494021 5.399684 24 C 2.543382 6.138793 6.690624 4.927728 5.886109 25 C 3.989078 7.167241 7.754828 6.383606 7.345593 26 C 4.701288 8.065713 9.090339 7.343449 8.292152 27 C 6.077433 9.150264 10.142770 8.678925 9.634471 28 C 6.764100 9.430024 10.036836 9.153043 10.117120 29 C 6.301651 8.686271 8.853555 8.413886 9.368669 30 C 4.985237 7.535939 7.631967 7.028692 7.982170 31 C 8.197734 10.693237 11.302268 10.584116 11.548472 32 H 7.360168 6.738881 5.279087 4.630363 3.695594 33 H 7.417529 7.311962 2.681632 4.964212 4.653012 34 H 2.934837 2.588892 4.472316 2.436833 2.758670 35 H 6.173368 2.683116 4.499246 6.012229 6.312872 36 H 3.746030 5.608856 3.088041 3.329358 4.065825 37 H 2.444978 6.542030 8.104418 5.261915 6.109644 38 H 4.422633 8.091578 9.417724 7.191985 8.108492 39 H 6.775681 9.925051 11.156924 9.470587 10.413595 40 H 7.129398 9.154901 9.004813 9.037154 9.974841 41 H 4.921704 7.099176 6.709311 6.585180 7.511232 42 H 5.273818 6.513177 2.260234 3.356489 3.552819 43 H 4.718882 6.960421 3.799045 2.588047 2.717678 6 7 8 9 10 6 N 0.000000 7 N 2.251088 0.000000 8 N 2.185058 1.350431 0.000000 9 N 8.185072 6.616561 6.142314 0.000000 10 N 15.685354 14.231596 13.667618 7.617409 0.000000 11 C 1.355088 1.320915 2.088251 7.815403 15.418383 12 C 1.321870 2.198724 1.341240 7.191553 14.597059 13 C 3.609427 2.431934 1.454777 4.897533 12.343162 14 C 4.488324 2.867613 2.438335 3.775515 11.377342 15 C 4.920702 3.702464 3.267603 3.605461 10.987188 16 C 5.561556 4.195190 4.197732 4.017266 11.127067 17 C 6.137018 5.131235 5.121688 4.814075 11.366388 18 C 6.382976 5.788948 5.479121 5.081134 11.230720 19 C 5.594182 5.257331 4.679322 5.042629 11.460205 20 C 4.696088 4.176239 3.468328 4.537826 11.505041 21 C 5.778296 4.326985 3.755864 2.409768 9.955300 22 C 7.086852 5.391583 5.042475 1.300379 8.874982 23 C 9.194614 7.252166 7.177535 2.308079 7.765989 24 C 9.303398 7.563172 7.249567 1.377761 6.863456 25 C 10.631009 8.975589 8.576604 2.459708 5.388458 26 C 11.808608 10.034622 9.740180 3.741306 4.831503 27 C 13.043619 11.336938 10.975927 4.879899 3.508957 28 C 13.216999 11.684071 11.179742 5.072738 2.596025 29 C 12.186418 10.799154 10.191775 4.226254 3.509489 30 C 10.858118 9.424804 8.850806 2.840416 4.833001 31 C 14.578863 13.092920 12.552488 6.477326 1.157949 32 H 2.151439 2.100885 3.128873 8.570255 16.176792 33 H 2.152620 3.226325 2.129030 7.332842 14.510734 34 H 5.896211 4.207678 4.476577 4.108952 11.209552 35 H 7.424182 6.873150 6.558874 5.486171 10.942591 36 H 6.020607 4.873117 4.030343 2.567508 9.719328 37 H 10.054168 8.029587 8.069865 3.351358 7.730154 38 H 11.848030 9.945602 9.786116 4.095864 5.635113 39 H 13.955098 12.176439 11.879957 5.845418 3.488082 40 H 12.507333 11.277434 10.570478 4.860650 3.489044 41 H 10.080348 8.798049 8.124189 2.466746 5.651413 42 H 3.931697 3.305278 2.069824 4.942951 12.127842 43 H 4.146696 2.793998 2.086118 5.117237 12.439574 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537506 0.000000 14 C 4.060386 3.622113 1.516442 0.000000 15 C 4.639600 4.123998 2.681372 1.558980 0.000000 16 C 5.038940 5.058926 3.891799 2.586688 1.482521 17 C 5.741076 5.744803 4.982674 3.820428 2.455131 18 C 6.290714 5.863782 5.295753 4.364615 2.818144 19 C 5.728238 4.914942 4.479239 3.863552 2.420395 20 C 4.797777 3.855396 3.152173 2.664906 1.472724 21 C 5.476501 4.791347 2.596610 1.470540 1.576499 22 C 6.613605 6.176329 3.880153 2.616507 2.672596 23 C 8.507807 8.406007 6.081574 4.784516 4.870059 24 C 8.800166 8.378474 6.033402 4.829404 4.727101 25 C 10.200046 9.648549 7.311285 6.184449 5.969988 26 C 11.284436 10.870044 8.489036 7.328787 7.190614 27 C 12.577299 12.062452 9.693916 8.580514 8.369446 28 C 12.886584 12.165948 9.871592 8.846075 8.513317 29 C 11.959502 11.097337 8.888175 7.934177 7.521190 30 C 10.593853 9.792695 7.559930 6.563181 6.186627 31 C 14.286226 13.505075 11.233781 10.244267 9.875971 32 H 1.080321 3.136817 4.463653 4.876412 5.404435 33 H 3.152183 1.080358 2.873086 4.069451 4.440955 34 H 5.143198 5.496493 4.171192 2.767087 2.224958 35 H 7.355685 6.912052 6.324330 5.354477 3.798218 36 H 5.945240 4.882839 2.758697 2.182529 2.210379 37 H 9.280293 9.329202 7.024289 5.723889 5.842384 38 H 11.211083 10.983592 8.586179 7.380718 7.361879 39 H 13.430259 13.002583 10.608969 9.474853 9.309564 40 H 12.390268 11.378735 9.275591 8.418239 7.923488 41 H 9.917769 8.981289 6.848950 5.938934 5.478895 42 H 4.144759 2.665355 1.087123 2.177079 2.908139 43 H 3.900244 3.168015 1.093400 2.117568 3.550985 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416463 1.453961 0.000000 19 C 2.755325 2.366592 1.344981 0.000000 20 C 2.442958 2.734731 2.359844 1.331720 0.000000 21 C 2.636091 3.732628 4.058230 3.631795 2.650238 22 C 3.090797 4.137320 4.655364 4.585759 3.876531 23 C 4.717302 5.573244 6.314639 6.618037 6.136127 24 C 4.828354 5.572130 6.005383 6.185101 5.775191 25 C 6.087121 6.657039 6.902191 7.105856 6.843749 26 C 7.162834 7.720429 8.079604 8.393193 8.150223 27 C 8.370629 8.825231 9.051587 9.365647 9.214132 28 C 8.646617 9.002996 9.003558 9.226776 9.159924 29 C 7.790646 8.121117 7.973899 8.082368 8.028749 30 C 6.477421 6.906925 6.855440 6.938525 6.787368 31 C 10.013427 10.298364 10.215795 10.443279 10.444339 32 H 5.561213 6.184751 6.860882 6.453696 5.634501 33 H 5.549134 6.153381 6.028635 4.910495 3.897388 34 H 1.082964 2.109905 3.401138 3.837989 3.432856 35 H 3.303328 2.191871 1.088475 2.162041 3.331264 36 H 3.478290 4.388277 4.375735 3.700089 2.727559 37 H 5.537139 6.335502 7.166604 7.577004 7.139973 38 H 7.215453 7.846986 8.389447 8.767428 8.461503 39 H 9.234895 9.690551 9.989108 10.361294 10.210483 40 H 8.286285 8.528959 8.200640 8.226203 8.248276 41 H 5.925277 6.329889 6.127452 6.074228 5.923800 42 H 4.313663 5.252703 5.269969 4.253006 2.952575 43 H 4.671886 5.866793 6.283198 5.520795 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424020 0.000000 24 C 3.613505 2.216791 1.368131 0.000000 25 C 4.865411 3.587579 2.539607 1.475132 0.000000 26 C 6.098642 4.722058 3.021732 2.507081 1.401264 27 C 7.283867 5.974248 4.405094 3.778345 2.422013 28 C 7.450530 6.306125 5.207210 4.267450 2.792433 29 C 6.489393 5.518428 4.953970 3.764838 2.422050 30 C 5.127714 4.132235 3.772902 2.485695 1.400650 31 C 8.831537 7.726903 6.621078 5.705514 4.230509 32 H 6.302932 7.329221 9.053121 9.467237 10.897104 33 H 5.004369 6.455919 8.790439 8.600202 9.774257 34 H 2.961718 3.061180 4.264146 4.677285 6.023772 35 H 4.871059 5.274421 6.687667 6.291472 7.003215 36 H 1.085495 2.131790 4.486833 3.912321 4.945763 37 H 4.931672 3.482992 1.080118 2.212502 2.944773 38 H 6.293861 4.840737 2.721566 2.734508 2.162379 39 H 8.228653 6.868910 5.067109 4.654259 3.406319 40 H 6.951812 6.156555 5.897198 4.634958 3.406516 41 H 4.471669 3.734274 4.040000 2.676527 2.147024 42 H 2.751393 4.143529 6.477888 6.199785 7.344957 43 H 3.084929 4.113278 6.090408 6.132859 7.408631 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790261 2.427787 1.398974 0.000000 30 C 2.415873 2.790767 2.407898 1.386857 0.000000 31 C 3.721766 2.455601 1.438076 2.455694 3.722907 32 H 11.919761 13.240235 13.622356 12.748793 11.372922 33 H 11.053152 12.175988 12.160668 11.019239 9.770169 34 H 6.953174 8.232090 8.680508 7.968070 6.638397 35 H 8.128402 8.984277 8.856133 7.845497 6.853733 36 H 6.264998 7.329801 7.313112 6.227895 4.937200 37 H 2.911311 4.245366 5.282073 5.311297 4.313326 38 H 1.084556 2.133317 3.385865 3.874729 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394208 3.874131 3.393864 2.147683 1.083428 42 H 8.604412 9.719751 9.744392 8.660207 7.392341 43 H 8.499693 9.715743 9.968773 9.065158 7.750928 31 32 33 34 35 31 C 0.000000 32 H 15.035628 0.000000 33 H 13.451311 4.168234 0.000000 34 H 10.077269 5.535149 6.123574 0.000000 35 H 9.982432 7.894489 7.019721 4.186018 0.000000 36 H 8.632452 6.869223 4.860567 3.972649 5.117564 37 H 6.624304 9.746876 9.768076 4.956048 7.481322 38 H 4.586825 11.772944 11.264038 6.845199 8.501626 39 H 2.673777 14.053730 13.154574 9.015578 9.904562 40 H 2.673986 13.224200 11.203479 8.584254 8.007153 41 H 4.600516 10.744683 8.888581 6.237972 6.164831 42 H 11.052873 5.194040 2.567935 4.798249 6.240312 43 H 11.330556 4.807514 3.518195 4.757832 7.295985 36 37 38 39 40 36 H 0.000000 37 H 5.560004 0.000000 38 H 6.614279 2.249109 0.000000 39 H 8.328864 4.697395 2.460370 0.000000 40 H 6.550539 6.333433 4.958904 4.301267 0.000000 41 H 4.134758 4.787104 4.295933 4.958190 2.483075 42 H 2.486736 7.484860 8.832397 10.686601 8.928328 43 H 3.237848 6.969142 8.527138 10.583062 9.506497 41 42 43 41 H 0.000000 42 H 6.577251 0.000000 43 H 7.126858 1.780559 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): 0.3272152 0.0637435 0.0618390 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 2865.8963128303 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000048 -0.000041 0.000027 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1232 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2346 1826. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 0.000000217 0.000000079 -0.000001211 2 9 -0.000000536 0.000001332 0.000000250 3 9 -0.000000327 0.000001131 0.000000943 4 8 -0.000000293 0.000000529 -0.000000478 5 1 -0.000000263 0.000001455 -0.000001172 6 7 -0.000000370 0.000002411 -0.000000365 7 7 -0.000000375 0.000001982 -0.000000524 8 7 -0.000000168 0.000001170 -0.000001042 9 7 0.000000062 -0.000000549 0.000000351 10 7 0.000000399 -0.000003917 0.000001098 11 6 -0.000000081 0.000003127 -0.000000890 12 6 -0.000000352 0.000002553 0.000000336 13 6 -0.000000134 0.000001036 -0.000000128 14 6 0.000000213 0.000001374 -0.000000441 15 6 -0.000000839 0.000000865 0.000000303 16 6 0.000000126 0.000000862 -0.000000031 17 6 0.000000448 0.000001645 0.000000557 18 6 -0.000000465 0.000001487 0.000001003 19 6 -0.000000099 0.000000649 0.000001458 20 6 0.000000597 0.000001606 0.000000531 21 6 -0.000000023 0.000000057 0.000000098 22 6 -0.000000122 -0.000000551 -0.000000714 23 6 -0.000000099 -0.000000945 -0.000000483 24 6 0.000000188 -0.000001081 -0.000000633 25 6 0.000000167 -0.000001719 -0.000000032 26 6 0.000000153 -0.000002257 -0.000000187 27 6 0.000000298 -0.000002937 -0.000000270 28 6 0.000000304 -0.000002762 0.000000570 29 6 0.000000286 -0.000002393 0.000000826 30 6 0.000000243 -0.000001694 0.000000566 31 6 0.000000583 -0.000003454 0.000000353 32 1 -0.000000389 0.000002971 -0.000000898 33 1 -0.000000105 0.000001900 0.000000270 34 1 -0.000000130 0.000001168 -0.000000456 35 1 -0.000000032 0.000001195 0.000001512 36 1 0.000000068 0.000000046 0.000000112 37 1 0.000000075 -0.000001126 -0.000001335 38 1 0.000000224 -0.000002030 -0.000000870 39 1 0.000000348 -0.000003084 -0.000000403 40 1 0.000000310 -0.000002519 0.000001229 41 1 0.000000143 -0.000001501 0.000000876 42 1 -0.000000037 0.000000939 0.000000009 43 1 -0.000000212 0.000000949 -0.000000689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003917 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 0.000000423 RMS 0.000000125 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 184 DE= 3.87D-11 DEPred=-2.86D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.34090727D-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: 0.20621 0.79379 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 -0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 -0.00000 2.55018 R5 1.84802 0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 0.00000 2.49797 R9 2.55195 -0.00000 -0.00000 0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 0.00000 2.74913 R13 2.45736 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0.00694 -0.00000 0.00000 -0.00000 0.00000 0.00694 D92 -3.12609 0.00000 0.00001 0.00000 0.00001 -3.12608 D93 3.13519 -0.00000 -0.00000 0.00000 -0.00000 3.13518 D94 -0.00503 -0.00000 -0.00000 0.00000 -0.00000 -0.00503 D95 -0.00548 -0.00000 -0.00000 0.00000 -0.00000 -0.00548 D96 3.13749 0.00000 -0.00000 0.00000 -0.00000 3.13749 D97 -0.00357 0.00000 -0.00000 0.00000 -0.00000 -0.00357 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12957 0.00000 -0.00001 -0.00000 -0.00001 3.12957 D100 -0.00785 0.00000 -0.00000 -0.00000 -0.00000 -0.00785 D101 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14059 D103 3.13612 -0.00000 -0.00000 -0.00000 -0.00000 3.13611 D104 -0.00314 -0.00000 -0.00000 0.00000 -0.00000 -0.00314 D105 0.00277 -0.00000 0.00000 -0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 -0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-7.230717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618125 5.312595 7.284430 2 9 0 -1.114006 7.942076 3.832593 3 9 0 3.890565 9.618396 3.870319 4 8 0 3.106237 5.627738 4.901548 5 1 0 3.255471 5.388007 3.965274 6 7 0 5.272908 7.439835 0.955626 7 7 0 4.363289 6.039321 2.465114 8 7 0 4.956407 7.080662 3.087597 9 7 0 2.048741 7.544115 8.478210 10 7 0 -0.372891 9.400887 15.457681 11 6 0 4.576240 6.301015 1.188014 12 6 0 5.490136 7.904732 2.173832 13 6 0 4.935426 7.172768 4.539304 14 6 0 3.532497 6.929914 5.061232 15 6 0 2.417069 8.010126 4.922015 16 6 0 1.059365 7.519448 4.584755 17 6 0 0.115817 8.375045 4.148230 18 6 0 0.349368 9.805957 4.257528 19 6 0 1.638368 10.186016 4.202691 20 6 0 2.662317 9.349265 4.360342 21 6 0 3.065453 7.582020 6.293756 22 6 0 2.282559 6.923130 7.359866 23 6 0 0.985115 5.532058 8.862341 24 6 0 1.313414 6.768404 9.347573 25 6 0 0.950695 7.317986 10.667576 26 6 0 0.329278 6.523621 11.640390 27 6 0 -0.014734 7.054633 12.873191 28 6 0 0.265987 8.398114 13.149949 29 6 0 0.891296 9.200882 12.189908 30 6 0 1.229599 8.659339 10.958789 31 6 0 -0.087907 8.953636 14.428314 32 1 0 4.216123 5.648176 0.406215 33 1 0 6.011086 8.813003 2.439970 34 1 0 0.827472 6.468490 4.705272 35 1 0 -0.477431 10.443463 4.565369 36 1 0 3.693242 8.374118 6.689687 37 1 0 0.411243 4.748235 9.334516 38 1 0 0.117199 5.478808 11.441263 39 1 0 -0.494872 6.436600 13.623334 40 1 0 1.106919 10.240097 12.411483 41 1 0 1.713573 9.271371 10.207123 42 1 0 5.320172 8.149298 4.822492 43 1 0 5.578071 6.392603 4.956287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127756 0.000000 3 F 5.946432 5.277992 0.000000 4 O 2.826997 4.930444 4.195707 0.000000 5 H 3.701808 5.062924 4.278849 0.977932 0.000000 6 N 7.611592 7.022952 3.892612 4.852676 4.163896 7 N 5.593734 5.957452 3.873996 2.772326 1.975336 8 N 5.646556 6.176323 2.861602 2.970612 2.555109 9 N 2.567142 5.634101 5.378440 4.193246 5.145055 10 N 9.353091 11.739678 12.348737 11.737671 12.702111 11 C 6.847897 6.485814 4.320871 4.050253 3.207988 12 C 6.915913 6.809374 2.893672 4.278798 3.812728 13 C 4.690462 6.138966 2.742329 2.421626 2.517366 14 C 3.350097 4.911620 2.962164 1.379442 1.911895 15 C 3.673688 3.695939 2.421526 2.480150 2.914409 16 C 3.531381 2.338355 3.596066 2.805104 3.122447 17 C 4.633710 1.341474 3.983953 4.130108 4.337429 18 C 5.564367 2.407506 3.567238 5.047039 5.296143 19 C 5.766086 3.570407 2.346286 4.839519 5.068755 20 C 5.092673 4.064396 1.349499 3.786784 4.024857 21 C 2.868184 4.863624 3.271189 2.399817 3.204938 22 C 1.743842 5.001656 4.693301 2.898243 3.850508 23 C 1.714255 5.959266 7.075315 4.494018 5.399679 24 C 2.543381 6.138801 6.690626 4.927724 5.886104 25 C 3.989077 7.167249 7.754832 6.383602 7.345588 26 C 4.701287 8.065777 9.090346 7.343439 8.292143 27 C 6.077432 9.150320 10.142778 8.678916 9.634463 28 C 6.764098 9.430030 10.036842 9.153039 10.117115 29 C 6.301648 8.686227 8.853558 8.413888 9.368668 30 C 4.985235 7.535888 7.631968 7.028694 7.982169 31 C 8.197732 10.693242 11.302274 10.584112 11.548467 32 H 7.360166 6.738866 5.279076 4.630366 3.695598 33 H 7.417529 7.311966 2.681634 4.964214 4.653016 34 H 2.934839 2.588891 4.472314 2.436834 2.758663 35 H 6.173366 2.683118 4.499247 6.012229 6.312868 36 H 3.746030 5.608857 3.088042 3.329357 4.065824 37 H 2.444979 6.542030 8.104418 5.261912 6.109640 38 H 4.422632 8.091688 9.417732 7.191968 8.108478 39 H 6.775681 9.925139 11.156934 9.470575 10.413584 40 H 7.129395 9.154821 9.004814 9.037159 9.974843 41 H 4.921702 7.099074 6.709307 6.585188 7.511234 42 H 5.273819 6.513178 2.260234 3.356490 3.552822 43 H 4.718881 6.960420 3.799045 2.588046 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185071 6.616560 6.142314 0.000000 10 N 15.685355 14.231596 13.667620 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815402 15.418382 12 C 1.321871 2.198724 1.341240 7.191552 14.597061 13 C 3.609427 2.431935 1.454778 4.897533 12.343164 14 C 4.488323 2.867612 2.438336 3.775515 11.377342 15 C 4.920700 3.702460 3.267604 3.605461 10.987190 16 C 5.561551 4.195184 4.197732 4.017270 11.127070 17 C 6.137012 5.131228 5.121687 4.814079 11.366392 18 C 6.382971 5.788942 5.479122 5.081137 11.230724 19 C 5.594177 5.257324 4.679321 5.042629 11.460209 20 C 4.696083 4.176233 3.468327 4.537827 11.505046 21 C 5.778295 4.326984 3.755865 2.409768 9.955301 22 C 7.086851 5.391581 5.042476 1.300380 8.874982 23 C 9.194614 7.252165 7.177535 2.308080 7.765985 24 C 9.303396 7.563170 7.249566 1.377761 6.863455 25 C 10.631008 8.975587 8.576604 2.459708 5.388456 26 C 11.808603 10.034614 9.740169 3.741302 4.831502 27 C 13.043615 11.336932 10.975918 4.879896 3.508956 28 C 13.216999 11.684070 11.179743 5.072738 2.596025 29 C 12.186422 10.799158 10.191787 4.226258 3.509489 30 C 10.858121 9.424809 8.850819 2.840421 4.833001 31 C 14.578863 13.092919 12.552490 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570253 16.176789 33 H 2.152620 3.226325 2.129031 7.332843 14.510739 34 H 5.896207 4.207671 4.476576 4.108957 11.209555 35 H 7.424178 6.873144 6.558875 5.486173 10.942594 36 H 6.020605 4.873116 4.030344 2.567509 9.719331 37 H 10.054167 8.029586 8.069865 3.351359 7.730148 38 H 11.848018 9.945587 9.786093 4.095855 5.635113 39 H 13.955091 12.176429 11.879942 5.845413 3.488081 40 H 12.507341 11.277443 10.570498 4.860656 3.489045 41 H 10.080356 8.798059 8.124213 2.466757 5.651412 42 H 3.931695 3.305278 2.069824 4.942953 12.127847 43 H 4.146698 2.794002 2.086119 5.117235 12.439574 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060385 3.622112 1.516442 0.000000 15 C 4.639595 4.123998 2.681372 1.558979 0.000000 16 C 5.038932 5.058925 3.891799 2.586688 1.482521 17 C 5.741067 5.744801 4.982674 3.820428 2.455131 18 C 6.290706 5.863782 5.295754 4.364615 2.818145 19 C 5.728229 4.914941 4.479237 3.863549 2.420393 20 C 4.797770 3.855394 3.152172 2.664904 1.472724 21 C 5.476499 4.791346 2.596610 1.470540 1.576499 22 C 6.613604 6.176329 3.880153 2.616507 2.672596 23 C 8.507806 8.406007 6.081574 4.784516 4.870060 24 C 8.800164 8.378473 6.033401 4.829403 4.727101 25 C 10.200044 9.648548 7.311285 6.184448 5.969990 26 C 11.284432 10.870034 8.489017 7.328780 7.190627 27 C 12.577295 12.062444 9.693901 8.580508 8.369458 28 C 12.886582 12.165949 9.871593 8.846075 8.513318 29 C 11.959503 11.097347 8.888193 7.934183 7.521180 30 C 10.593854 9.792705 7.559950 6.563188 6.186614 31 C 14.286224 13.505076 11.233783 10.244267 9.875972 32 H 1.080321 3.136817 4.463653 4.876410 5.404429 33 H 3.152183 1.080358 2.873085 4.069452 4.440959 34 H 5.143191 5.496491 4.171192 2.767089 2.224958 35 H 7.355677 6.912052 6.324330 5.354477 3.798218 36 H 5.945237 4.882837 2.758697 2.182528 2.210378 37 H 9.280292 9.329202 7.024290 5.723889 5.842382 38 H 11.211074 10.983571 8.586143 7.380702 7.361899 39 H 13.430255 13.002570 10.608943 9.474843 9.309583 40 H 12.390270 11.378752 9.275622 8.418250 7.923470 41 H 9.917772 8.981308 6.848988 5.938948 5.478869 42 H 4.144757 2.665352 1.087123 2.177080 2.908140 43 H 3.900247 3.168015 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636093 3.732629 4.058231 3.631793 2.650238 22 C 3.090799 4.137322 4.655365 4.585756 3.876530 23 C 4.717306 5.573248 6.314641 6.618036 6.136128 24 C 4.828358 5.572136 6.005387 6.185101 5.775193 25 C 6.087126 6.657046 6.902196 7.105859 6.843752 26 C 7.162868 7.720478 8.079653 8.393224 8.150241 27 C 8.370658 8.825275 9.051630 9.365676 9.214149 28 C 8.646621 9.003001 9.003562 9.226779 9.159928 29 C 7.790623 8.121081 7.973861 8.082341 8.028738 30 C 6.477394 6.906883 6.855395 6.938493 6.787354 31 C 10.013430 10.298368 10.215799 10.443282 10.444343 32 H 5.561203 6.184739 6.860870 6.453684 5.634491 33 H 5.549137 6.153385 6.028641 4.910500 3.897391 34 H 1.082964 2.109905 3.401139 3.837987 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388276 4.375735 3.700085 2.727557 37 H 5.537139 6.335501 7.166602 7.577000 7.139973 38 H 7.215510 7.847070 8.389528 8.767479 8.461531 39 H 9.234940 9.690619 9.989176 10.361339 10.210508 40 H 8.286245 8.528894 8.200570 8.226155 8.248255 41 H 5.925221 6.329803 6.127359 6.074161 5.923768 42 H 4.313664 5.252704 5.269971 4.253005 2.952574 43 H 4.671886 5.866792 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587579 2.539606 1.475132 0.000000 26 C 6.098636 4.722055 3.021734 2.507080 1.401264 27 C 7.283863 5.974245 4.405094 3.778345 2.422013 28 C 7.450531 6.306124 5.207207 4.267449 2.792432 29 C 6.489398 5.518430 4.953966 3.764838 2.422049 30 C 5.127720 4.132239 3.772898 2.485695 1.400650 31 C 8.831537 7.726903 6.621075 5.705512 4.230508 32 H 6.302930 7.329218 9.053119 9.467233 10.897101 33 H 5.004371 6.455920 8.790440 8.600202 9.774258 34 H 2.961721 3.061184 4.264151 4.677291 6.023778 35 H 4.871058 5.274420 6.687669 6.291476 7.003220 36 H 1.085495 2.131790 4.486834 3.912321 4.945763 37 H 4.931672 3.482992 1.080118 2.212502 2.944771 38 H 6.293849 4.840729 2.721572 2.734506 2.162378 39 H 8.228646 6.868906 5.067111 4.654259 3.406319 40 H 6.951821 6.156560 5.897192 4.634958 3.406515 41 H 4.471681 3.734281 4.039994 2.676527 2.147024 42 H 2.751395 4.143530 6.477889 6.199785 7.344958 43 H 3.084929 4.113278 6.090407 6.132856 7.408628 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455694 3.722907 32 H 11.919759 13.240233 13.622352 12.748789 11.372917 33 H 11.053141 12.175979 12.160672 11.019255 9.770184 34 H 6.953208 8.232119 8.680512 7.968050 6.638373 35 H 8.128460 8.984329 8.856136 7.845446 6.853676 36 H 6.264986 7.329792 7.313114 6.227910 4.937218 37 H 2.911318 4.245368 5.282068 5.311289 4.313317 38 H 1.084556 2.133318 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604393 9.719736 9.744395 8.660230 7.392366 43 H 8.499661 9.715716 9.968772 9.065184 7.750958 31 32 33 34 35 31 C 0.000000 32 H 15.035624 0.000000 33 H 13.451315 4.168234 0.000000 34 H 10.077272 5.535139 6.123576 0.000000 35 H 9.982435 7.894478 7.019727 4.186019 0.000000 36 H 8.632454 6.869220 4.860567 3.972651 5.117561 37 H 6.624299 9.746874 9.768077 4.956049 7.481318 38 H 4.586826 11.772941 11.264015 6.845257 8.501724 39 H 2.673777 14.053730 13.154558 9.015622 9.904645 40 H 2.673985 13.224195 11.203504 8.584218 8.007061 41 H 4.600515 10.744677 8.888609 6.237923 6.164714 42 H 11.052877 5.194039 2.567932 4.798251 6.240313 43 H 11.330556 4.807518 3.518193 4.757832 7.295985 36 37 38 39 40 36 H 0.000000 37 H 5.560005 0.000000 38 H 6.614255 2.249130 0.000000 39 H 8.328849 4.697402 2.460371 0.000000 40 H 6.550564 6.333422 4.958905 4.301268 0.000000 41 H 4.134792 4.787094 4.295933 4.958190 2.483075 42 H 2.486737 7.484863 8.832359 10.686575 8.928366 43 H 3.237848 6.969143 8.527079 10.583019 9.506543 41 42 43 41 H 0.000000 42 H 6.577298 0.000000 43 H 7.126916 1.780559 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): 0.3272156 0.0637435 0.0618389 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 2865.8965443157 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000060 0.000045 -0.000030 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1787. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2077 302. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1787. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2346 1826. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000025 -0.000000153 -0.000001076 2 9 -0.000000262 0.000001458 0.000000314 3 9 -0.000000114 0.000001352 0.000000843 4 8 -0.000000142 0.000000838 -0.000000885 5 1 -0.000000226 0.000001366 -0.000001087 6 7 -0.000000319 0.000002652 -0.000000354 7 7 -0.000000289 0.000002067 -0.000000788 8 7 -0.000000233 0.000001552 -0.000000485 9 7 0.000000037 -0.000000688 0.000000067 10 7 0.000000456 -0.000003907 0.000000994 11 6 -0.000000306 0.000002694 -0.000000727 12 6 -0.000000204 0.000002188 0.000000112 13 6 -0.000000138 0.000001057 -0.000000265 14 6 -0.000000042 0.000000991 -0.000000400 15 6 -0.000000302 0.000000851 0.000000157 16 6 -0.000000006 0.000001082 0.000000029 17 6 0.000000028 0.000001330 0.000000507 18 6 -0.000000181 0.000001314 0.000001109 19 6 -0.000000065 0.000001214 0.000001243 20 6 0.000000001 0.000001171 0.000000793 21 6 -0.000000028 0.000000236 -0.000000045 22 6 -0.000000013 -0.000000283 -0.000000354 23 6 0.000000050 -0.000000898 -0.000000806 24 6 0.000000132 -0.000001061 -0.000000372 25 6 0.000000172 -0.000001719 -0.000000040 26 6 0.000000260 -0.000002169 -0.000000411 27 6 0.000000283 -0.000002762 -0.000000158 28 6 0.000000324 -0.000002824 0.000000509 29 6 0.000000298 -0.000002404 0.000000847 30 6 0.000000217 -0.000001894 0.000000506 31 6 0.000000447 -0.000003458 0.000000657 32 1 -0.000000380 0.000002984 -0.000000997 33 1 -0.000000179 0.000001989 0.000000352 34 1 -0.000000136 0.000001104 -0.000000456 35 1 -0.000000063 0.000001167 0.000001487 36 1 0.000000022 0.000000067 0.000000256 37 1 0.000000062 -0.000001100 -0.000001251 38 1 0.000000179 -0.000002048 -0.000000875 39 1 0.000000300 -0.000003064 -0.000000402 40 1 0.000000345 -0.000002531 0.000001281 41 1 0.000000213 -0.000001517 0.000000827 42 1 -0.000000086 0.000000895 0.000000077 43 1 -0.000000135 0.000000860 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003907 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000036 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 185 DE= -1.82D-11 DEPred=-7.23D-11 R= 2.52D-01 Trust test= 2.52D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.47311124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86200 0.13800 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 -0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 -0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 -0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 -0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 -0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 0.00000 -0.00000 -0.00000 2.51659 R32 2.79248 0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78760 -0.00000 0.00000 0.00000 0.00000 2.78760 R37 2.64801 -0.00000 -0.00000 0.00000 0.00000 2.64801 R38 2.64685 -0.00000 -0.00000 0.00000 0.00000 2.64685 R39 2.61856 -0.00000 0.00000 -0.00000 -0.00000 2.61856 R40 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 0.00000 -0.00000 0.00000 0.00000 2.64585 R42 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 -0.00000 -0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 -0.00000 0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 -0.00000 -0.00000 0.00000 0.00000 1.55344 A2 1.87034 -0.00000 0.00000 -0.00000 -0.00000 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0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00061 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 0.000022 0.000004 NO Predicted change in Energy=-8.199690D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618163 5.312580 7.284442 2 9 0 -1.114006 7.942079 3.832635 3 9 0 3.890567 9.618389 3.870313 4 8 0 3.106245 5.627732 4.901549 5 1 0 3.255461 5.388008 3.965270 6 7 0 5.272892 7.439845 0.955614 7 7 0 4.363262 6.039335 2.465099 8 7 0 4.956401 7.080662 3.087584 9 7 0 2.048753 7.544110 8.478211 10 7 0 -0.372937 9.400906 15.457655 11 6 0 4.576208 6.301035 1.187999 12 6 0 5.490136 7.904730 2.173821 13 6 0 4.935432 7.172762 4.539292 14 6 0 3.532507 6.929909 5.061230 15 6 0 2.417079 8.010121 4.922025 16 6 0 1.059372 7.519446 4.584775 17 6 0 0.115821 8.375045 4.148262 18 6 0 0.349375 9.805957 4.257561 19 6 0 1.638375 10.186012 4.202713 20 6 0 2.662325 9.349260 4.360352 21 6 0 3.065473 7.582012 6.293759 22 6 0 2.282582 6.923120 7.359872 23 6 0 0.985145 5.532045 8.862350 24 6 0 1.313430 6.768397 9.347576 25 6 0 0.950698 7.317985 10.667573 26 6 0 0.329271 6.523624 11.640384 27 6 0 -0.014754 7.054641 12.873179 28 6 0 0.265965 8.398123 13.149934 29 6 0 0.891284 9.200888 12.189896 30 6 0 1.229598 8.659340 10.958783 31 6 0 -0.087942 8.953651 14.428293 32 1 0 4.216074 5.648207 0.406199 33 1 0 6.011104 8.812990 2.439961 34 1 0 0.827478 6.468488 4.705291 35 1 0 -0.477420 10.443464 4.565414 36 1 0 3.693265 8.374108 6.689689 37 1 0 0.411279 4.748219 9.334527 38 1 0 0.117194 5.478811 11.441259 39 1 0 -0.494899 6.436611 13.623319 40 1 0 1.106904 10.240103 12.411469 41 1 0 1.713580 9.271368 10.207120 42 1 0 5.320182 8.149291 4.822480 43 1 0 5.578079 6.392595 4.956267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127766 0.000000 3 F 5.946435 5.277991 0.000000 4 O 2.826993 4.930446 4.195706 0.000000 5 H 3.701802 5.062916 4.278844 0.977932 0.000000 6 N 7.611594 7.022959 3.892602 4.852681 4.163904 7 N 5.593729 5.957437 3.873977 2.772327 1.975338 8 N 5.646553 6.176325 2.861595 2.970614 2.555114 9 N 2.567142 5.634075 5.378441 4.193245 5.145052 10 N 9.353090 11.739610 12.348735 11.737671 12.702108 11 C 6.847896 6.485804 4.320851 4.050256 3.207994 12 C 6.915914 6.809387 2.893672 4.278803 3.812736 13 C 4.690458 6.138967 2.742329 2.421626 2.517370 14 C 3.350095 4.911620 2.962164 1.379442 1.911895 15 C 3.673692 3.695939 2.421527 2.480150 2.914403 16 C 3.531389 2.338355 3.596065 2.805105 3.122439 17 C 4.633719 1.341475 3.983952 4.130110 4.337421 18 C 5.564376 2.407507 3.567238 5.047041 5.296136 19 C 5.766091 3.570406 2.346286 4.839518 5.068747 20 C 5.092678 4.064397 1.349499 3.786784 4.024851 21 C 2.868184 4.863623 3.271193 2.399817 3.204935 22 C 1.743841 5.001648 4.693304 2.898241 3.850504 23 C 1.714255 5.959256 7.075318 4.494015 5.399674 24 C 2.543381 6.138774 6.690627 4.927723 5.886100 25 C 3.989077 7.167208 7.754832 6.383602 7.345584 26 C 4.701287 8.065730 9.090346 7.343440 8.292140 27 C 6.077432 9.150265 10.142777 8.678917 9.634460 28 C 6.764098 9.429972 10.036840 9.153039 10.117111 29 C 6.301649 8.686173 8.853557 8.413888 9.368664 30 C 4.985235 7.535843 7.631968 7.028694 7.982165 31 C 8.197731 10.693178 11.302272 10.584112 11.548463 32 H 7.360164 6.738848 5.279052 4.630368 3.695601 33 H 7.417533 7.311991 2.681651 4.964220 4.653024 34 H 2.934847 2.588891 4.472313 2.436836 2.758654 35 H 6.173374 2.683120 4.499247 6.012230 6.312861 36 H 3.746029 5.608855 3.088048 3.329356 4.065824 37 H 2.444978 6.542022 8.104420 5.261908 6.109633 38 H 4.422631 8.091644 9.417732 7.191969 8.108476 39 H 6.775680 9.925081 11.156933 9.470576 10.413582 40 H 7.129395 9.154766 9.004812 9.037158 9.974838 41 H 4.921702 7.099036 6.709308 6.585186 7.511230 42 H 5.273815 6.513179 2.260237 3.356490 3.552825 43 H 4.718873 6.960421 3.799044 2.588044 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616556 6.142317 0.000000 10 N 15.685355 14.231593 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418376 12 C 1.321871 2.198724 1.341240 7.191557 14.597069 13 C 3.609427 2.431936 1.454778 4.897540 12.343179 14 C 4.488325 2.867608 2.438336 3.775516 11.377344 15 C 4.920701 3.702447 3.267603 3.605453 10.987173 16 C 5.561555 4.195169 4.197732 4.017254 11.127036 17 C 6.137017 5.131212 5.121688 4.814057 11.366339 18 C 6.382975 5.788925 5.479122 5.081115 11.230668 19 C 5.594176 5.257304 4.679318 5.042612 11.460169 20 C 4.696080 4.176215 3.468323 4.537819 11.505026 21 C 5.778297 4.326979 3.755865 2.409768 9.955301 22 C 7.086852 5.391577 5.042477 1.300380 8.874982 23 C 9.194616 7.252161 7.177536 2.308080 7.765985 24 C 9.303397 7.563167 7.249569 1.377761 6.863454 25 C 10.631009 8.975584 8.576609 2.459708 5.388456 26 C 11.808605 10.034613 9.740175 3.741303 4.831501 27 C 13.043617 11.336931 10.975925 4.879896 3.508956 28 C 13.216999 11.684067 11.179749 5.072738 2.596025 29 C 12.186421 10.799154 10.191792 4.226258 3.509489 30 C 10.858121 9.424804 8.850823 2.840420 4.833000 31 C 14.578863 13.092916 12.552497 6.477325 1.157949 32 H 2.151439 2.100885 3.128872 8.570246 16.176777 33 H 2.152619 3.226326 2.129031 7.332853 14.510754 34 H 5.896212 4.207660 4.476577 4.108942 11.209523 35 H 7.424182 6.873127 6.558874 5.486144 10.942520 36 H 6.020605 4.873112 4.030344 2.567514 9.719339 37 H 10.054169 8.029582 8.069865 3.351359 7.730148 38 H 11.848022 9.945588 9.786099 4.095856 5.635113 39 H 13.955094 12.176430 11.879950 5.845414 3.488080 40 H 12.507338 11.277437 10.570503 4.860656 3.489045 41 H 10.080354 8.798053 8.124215 2.466756 5.651412 42 H 3.931692 3.305277 2.069823 4.942960 12.127864 43 H 4.146698 2.794011 2.086120 5.117247 12.439601 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060384 3.622116 1.516442 0.000000 15 C 4.639587 4.124005 2.681372 1.558979 0.000000 16 C 5.038923 5.058934 3.891799 2.586689 1.482521 17 C 5.741056 5.744813 4.982674 3.820428 2.455131 18 C 6.290693 5.863793 5.295754 4.364616 2.818145 19 C 5.728212 4.914949 4.479235 3.863547 2.420391 20 C 4.797754 3.855399 3.152171 2.664903 1.472724 21 C 5.476496 4.791350 2.596611 1.470540 1.576498 22 C 6.613601 6.176333 3.880155 2.616507 2.672593 23 C 8.507805 8.406010 6.081575 4.784515 4.870057 24 C 8.800161 8.378477 6.033407 4.829404 4.727094 25 C 10.200040 9.648554 7.311294 6.184449 5.969978 26 C 11.284430 10.870041 8.489028 7.328782 7.190616 27 C 12.577292 12.062451 9.693914 8.580510 8.369445 28 C 12.886577 12.165955 9.871605 8.846077 8.513303 29 C 11.959496 11.097353 8.888204 7.934184 7.521165 30 C 10.593848 9.792710 7.559959 6.563188 6.186602 31 C 14.286219 13.505083 11.233797 10.244269 9.875956 32 H 1.080321 3.136817 4.463654 4.876407 5.404416 33 H 3.152182 1.080358 2.873084 4.069458 4.440975 34 H 5.143186 5.496500 4.171192 2.767089 2.224958 35 H 7.355665 6.912063 6.324329 5.354476 3.798217 36 H 5.945234 4.882840 2.758698 2.182528 2.210378 37 H 9.280290 9.329205 7.024289 5.723888 5.842380 38 H 11.211075 10.983579 8.586154 7.380705 7.361889 39 H 13.430253 13.002578 10.608957 9.474846 9.309569 40 H 12.390262 11.378758 9.275633 8.418250 7.923455 41 H 9.917764 8.981312 6.848996 5.938948 5.478857 42 H 4.144755 2.665350 1.087123 2.177080 2.908141 43 H 3.900253 3.168011 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442958 2.734732 2.359847 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631790 2.650238 22 C 3.090794 4.137315 4.655359 4.585751 3.876529 23 C 4.717300 5.573240 6.314635 6.618031 6.136127 24 C 4.828342 5.572113 6.005366 6.185086 5.775186 25 C 6.087103 6.657012 6.902162 7.105835 6.843741 26 C 7.162843 7.720441 8.079615 8.393198 8.150229 27 C 8.370629 8.825231 9.051586 9.365645 9.214134 28 C 8.646590 9.002954 9.003513 9.226745 9.159911 29 C 7.790595 8.121037 7.973814 8.082308 8.028722 30 C 6.477369 6.906846 6.855355 6.938465 6.787341 31 C 10.013397 10.298317 10.215745 10.443245 10.444325 32 H 5.561187 6.184720 6.860849 6.453661 5.634471 33 H 5.549156 6.153410 6.028668 4.910524 3.897410 34 H 1.082964 2.109905 3.401139 3.837984 3.432856 35 H 3.303329 2.191873 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375733 3.700083 2.727558 37 H 5.537135 6.335496 7.166598 7.576996 7.139973 38 H 7.215488 7.847037 8.389494 8.767456 8.461520 39 H 9.234911 9.690574 9.989130 10.361307 10.210493 40 H 8.286216 8.528850 8.200521 8.226120 8.248238 41 H 5.925199 6.329770 6.127323 6.074136 5.923756 42 H 4.313665 5.252705 5.269972 4.253005 2.952574 43 H 4.671886 5.866792 6.283199 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587579 2.539606 1.475132 0.000000 26 C 6.098637 4.722055 3.021733 2.507080 1.401264 27 C 7.283864 5.974246 4.405093 3.778345 2.422013 28 C 7.450531 6.306124 5.207207 4.267449 2.792432 29 C 6.489398 5.518430 4.953966 3.764838 2.422049 30 C 5.127720 4.132238 3.772898 2.485695 1.400650 31 C 8.831537 7.726902 6.621074 5.705512 4.230507 32 H 6.302924 7.329213 9.053115 9.467227 10.897093 33 H 5.004379 6.455928 8.790446 8.600211 9.774269 34 H 2.961720 3.061179 4.264144 4.677275 6.023756 35 H 4.871054 5.274411 6.687659 6.291448 7.003176 36 H 1.085495 2.131792 4.486835 3.912325 4.945769 37 H 4.931672 3.482992 1.080118 2.212502 2.944772 38 H 6.293850 4.840729 2.721570 2.734506 2.162379 39 H 8.228647 6.868906 5.067109 4.654259 3.406319 40 H 6.951820 6.156560 5.897192 4.634958 3.406515 41 H 4.471680 3.734281 4.039995 2.676528 2.147024 42 H 2.751397 4.143533 6.477891 6.199792 7.344969 43 H 3.084929 4.113280 6.090409 6.132866 7.408645 26 27 28 29 30 26 C 0.000000 27 C 1.385682 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919753 13.240225 13.622342 12.748776 11.372906 33 H 11.053153 12.175992 12.160685 11.019268 9.770196 34 H 6.953184 8.232091 8.680483 7.968023 6.638350 35 H 8.128412 8.984272 8.856073 7.845385 6.853625 36 H 6.264992 7.329799 7.313121 6.227917 4.937223 37 H 2.911317 4.245368 5.282069 5.311290 4.313319 38 H 1.084556 2.133318 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604405 9.719751 9.744410 8.660244 7.392377 43 H 8.499681 9.715739 9.968795 9.065205 7.750975 31 32 33 34 35 31 C 0.000000 32 H 15.035612 0.000000 33 H 13.451329 4.168234 0.000000 34 H 10.077241 5.535128 6.123593 0.000000 35 H 9.982365 7.894457 7.019753 4.186019 0.000000 36 H 8.632461 6.869215 4.860574 3.972651 5.117557 37 H 6.624299 9.746870 9.768082 4.956044 7.481312 38 H 4.586825 11.772938 11.264026 6.845234 8.501681 39 H 2.673777 14.053723 13.154572 9.015594 9.904586 40 H 2.673985 13.224181 11.203517 8.584191 8.006997 41 H 4.600514 10.744665 8.888620 6.237903 6.164668 42 H 11.052893 5.194037 2.567930 4.798252 6.240312 43 H 11.330581 4.807525 3.518184 4.757832 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614261 2.249127 0.000000 39 H 8.328856 4.697400 2.460371 0.000000 40 H 6.550570 6.333424 4.958905 4.301268 0.000000 41 H 4.134797 4.787096 4.295933 4.958190 2.483074 42 H 2.486739 7.484863 8.832371 10.686590 8.928379 43 H 3.237849 6.969143 8.527097 10.583043 9.506564 41 42 43 41 H 0.000000 42 H 6.577308 0.000000 43 H 7.126930 1.780559 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): 0.3272169 0.0637436 0.0618390 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 2865.8975553168 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000035 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2140. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2854 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1925 1800. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000119 -0.000000221 -0.000000995 2 9 -0.000000122 0.000001527 0.000000312 3 9 -0.000000092 0.000001464 0.000000867 4 8 -0.000000093 0.000001052 -0.000001160 5 1 -0.000000163 0.000001278 -0.000001057 6 7 -0.000000280 0.000002802 -0.000000174 7 7 -0.000000174 0.000002037 -0.000001015 8 7 -0.000000253 0.000001936 -0.000000115 9 7 0.000000079 -0.000000849 -0.000000065 10 7 0.000000494 -0.000003887 0.000001014 11 6 -0.000000437 0.000002299 -0.000000615 12 6 -0.000000191 0.000002046 -0.000000111 13 6 -0.000000136 0.000001038 -0.000000382 14 6 -0.000000197 0.000000764 -0.000000365 15 6 0.000000064 0.000000867 0.000000049 16 6 -0.000000172 0.000001203 0.000000094 17 6 -0.000000195 0.000001104 0.000000500 18 6 0.000000049 0.000001213 0.000001144 19 6 0.000000042 0.000001485 0.000001137 20 6 -0.000000333 0.000001033 0.000000869 21 6 -0.000000031 0.000000336 -0.000000048 22 6 0.000000069 -0.000000117 -0.000000254 23 6 0.000000100 -0.000000764 -0.000001038 24 6 0.000000081 -0.000001116 -0.000000161 25 6 0.000000213 -0.000001732 -0.000000124 26 6 0.000000261 -0.000002085 -0.000000492 27 6 0.000000349 -0.000002494 -0.000000027 28 6 0.000000321 -0.000002842 0.000000559 29 6 0.000000224 -0.000002521 0.000000898 30 6 0.000000184 -0.000001940 0.000000571 31 6 0.000000432 -0.000003577 0.000000555 32 1 -0.000000350 0.000002975 -0.000001061 33 1 -0.000000256 0.000002042 0.000000406 34 1 -0.000000141 0.000001051 -0.000000466 35 1 -0.000000116 0.000001159 0.000001449 36 1 -0.000000025 0.000000096 0.000000351 37 1 0.000000047 -0.000001094 -0.000001184 38 1 0.000000197 -0.000002101 -0.000000869 39 1 0.000000348 -0.000003066 -0.000000411 40 1 0.000000325 -0.000002557 0.000001274 41 1 0.000000200 -0.000001514 0.000000758 42 1 -0.000000117 0.000000883 0.000000132 43 1 -0.000000086 0.000000786 -0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003887 RMS 0.000001149 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 0.000000064 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 186 DE= -2.36D-11 DEPred=-8.20D-12 R= 2.88D+00 Trust test= 2.88D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-7.48641884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.27292 0.72708 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 -0.00000 0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 -0.00000 0.00000 2.06623 R21 2.94604 -0.00000 0.00000 -0.00000 0.00000 2.94604 R22 2.77892 0.00000 0.00000 -0.00000 0.00000 2.77892 R23 2.80156 -0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 0.00000 -0.00000 0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 0.00000 2.04651 R28 2.74759 0.00000 -0.00000 0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 0.00000 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0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 -0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.370652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618143 5.312588 7.284436 2 9 0 -1.114006 7.942079 3.832614 3 9 0 3.890568 9.618392 3.870318 4 8 0 3.106240 5.627735 4.901548 5 1 0 3.255464 5.388007 3.965272 6 7 0 5.272901 7.439840 0.955620 7 7 0 4.363273 6.039329 2.465106 8 7 0 4.956404 7.080661 3.087590 9 7 0 2.048747 7.544112 8.478211 10 7 0 -0.372915 9.400896 15.457668 11 6 0 4.576223 6.301026 1.188006 12 6 0 5.490138 7.904730 2.173827 13 6 0 4.935429 7.172763 4.539298 14 6 0 3.532501 6.929911 5.061231 15 6 0 2.417074 8.010123 4.922020 16 6 0 1.059369 7.519448 4.584765 17 6 0 0.115820 8.375046 4.148246 18 6 0 0.349373 9.805959 4.257544 19 6 0 1.638373 10.186015 4.202702 20 6 0 2.662322 9.349263 4.360347 21 6 0 3.065463 7.582015 6.293758 22 6 0 2.282570 6.923125 7.359869 23 6 0 0.985129 5.532052 8.862345 24 6 0 1.313422 6.768400 9.347574 25 6 0 0.950696 7.317985 10.667574 26 6 0 0.329280 6.523621 11.640389 27 6 0 -0.014739 7.054635 12.873187 28 6 0 0.265975 8.398118 13.149942 29 6 0 0.891285 9.200886 12.189900 30 6 0 1.229593 8.659341 10.958784 31 6 0 -0.087925 8.953644 14.428303 32 1 0 4.216096 5.648194 0.406206 33 1 0 6.011098 8.812994 2.439967 34 1 0 0.827474 6.468490 4.705282 35 1 0 -0.477424 10.443465 4.565391 36 1 0 3.693254 8.374112 6.689688 37 1 0 0.411259 4.748228 9.334521 38 1 0 0.117206 5.478807 11.441265 39 1 0 -0.494877 6.436603 13.623330 40 1 0 1.106902 10.240102 12.411472 41 1 0 1.713568 9.271372 10.207118 42 1 0 5.320178 8.149292 4.822487 43 1 0 5.578075 6.392597 4.956276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127761 0.000000 3 F 5.946433 5.277992 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701805 5.062919 4.278846 0.977932 0.000000 6 N 7.611594 7.022956 3.892607 4.852679 4.163901 7 N 5.593731 5.957443 3.873985 2.772326 1.975337 8 N 5.646555 6.176324 2.861598 2.970613 2.555112 9 N 2.567143 5.634088 5.378440 4.193246 5.145053 10 N 9.353090 11.739643 12.348736 11.737671 12.702109 11 C 6.847897 6.485808 4.320860 4.050255 3.207991 12 C 6.915914 6.809382 2.893673 4.278801 3.812733 13 C 4.690460 6.138966 2.742329 2.421625 2.517368 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673690 3.695938 2.421526 2.480150 2.914405 16 C 3.531385 2.338355 3.596066 2.805104 3.122442 17 C 4.633715 1.341475 3.983952 4.130109 4.337424 18 C 5.564371 2.407507 3.567238 5.047040 5.296138 19 C 5.766089 3.570406 2.346286 4.839518 5.068751 20 C 5.092676 4.064397 1.349499 3.786784 4.024853 21 C 2.868184 4.863623 3.271191 2.399817 3.204936 22 C 1.743842 5.001652 4.693302 2.898242 3.850506 23 C 1.714255 5.959261 7.075316 4.494016 5.399676 24 C 2.543381 6.138787 6.690626 4.927724 5.886102 25 C 3.989077 7.167229 7.754832 6.383602 7.345586 26 C 4.701287 8.065757 9.090346 7.343439 8.292141 27 C 6.077432 9.150295 10.142777 8.678916 9.634461 28 C 6.764098 9.430000 10.036840 9.153039 10.117113 29 C 6.301648 8.686197 8.853557 8.413888 9.368666 30 C 4.985235 7.535862 7.631967 7.028694 7.982167 31 C 8.197731 10.693209 11.302272 10.584112 11.548465 32 H 7.360165 6.738855 5.279063 4.630367 3.695600 33 H 7.417531 7.311981 2.681645 4.964218 4.653021 34 H 2.934843 2.588891 4.472314 2.436835 2.758658 35 H 6.173370 2.683119 4.499247 6.012229 6.312864 36 H 3.746030 5.608856 3.088044 3.329357 4.065824 37 H 2.444979 6.542025 8.104419 5.261910 6.109637 38 H 4.422632 8.091672 9.417731 7.191968 8.108476 39 H 6.775681 9.925114 11.156933 9.470575 10.413583 40 H 7.129395 9.154788 9.004812 9.037159 9.974841 41 H 4.921702 7.099048 6.709306 6.585188 7.511232 42 H 5.273817 6.513179 2.260235 3.356490 3.552823 43 H 4.718877 6.960420 3.799044 2.588045 2.717685 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185072 6.616558 6.142316 0.000000 10 N 15.685355 14.231594 13.667624 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815400 15.418379 12 C 1.321871 2.198724 1.341240 7.191555 14.597066 13 C 3.609427 2.431936 1.454778 4.897536 12.343171 14 C 4.488325 2.867609 2.438336 3.775516 11.377343 15 C 4.920701 3.702452 3.267603 3.605457 10.987181 16 C 5.561554 4.195175 4.197731 4.017262 11.127052 17 C 6.137015 5.131218 5.121687 4.814068 11.366365 18 C 6.382973 5.788932 5.479121 5.081126 11.230696 19 C 5.594176 5.257312 4.679319 5.042621 11.460189 20 C 4.696081 4.176223 3.468324 4.537823 11.505036 21 C 5.778296 4.326981 3.755865 2.409768 9.955301 22 C 7.086852 5.391579 5.042476 1.300380 8.874982 23 C 9.194615 7.252163 7.177535 2.308080 7.765985 24 C 9.303397 7.563168 7.249567 1.377761 6.863454 25 C 10.631009 8.975585 8.576606 2.459708 5.388456 26 C 11.808604 10.034613 9.740171 3.741302 4.831501 27 C 13.043616 11.336931 10.975921 4.879896 3.508956 28 C 13.216999 11.684068 11.179746 5.072738 2.596025 29 C 12.186422 10.799156 10.191791 4.226258 3.509488 30 C 10.858122 9.424807 8.850821 2.840421 4.833000 31 C 14.578863 13.092917 12.552493 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570249 16.176783 33 H 2.152620 3.226325 2.129031 7.332849 14.510747 34 H 5.896211 4.207665 4.476577 4.108949 11.209538 35 H 7.424180 6.873133 6.558874 5.486159 10.942557 36 H 6.020605 4.873113 4.030344 2.567511 9.719335 37 H 10.054169 8.029584 8.069865 3.351359 7.730148 38 H 11.848020 9.945587 9.786095 4.095855 5.635113 39 H 13.955093 12.176429 11.879945 5.845413 3.488081 40 H 12.507340 11.277440 10.570502 4.860656 3.489045 41 H 10.080356 8.798056 8.124215 2.466757 5.651412 42 H 3.931693 3.305277 2.069824 4.942956 12.127856 43 H 4.146697 2.794007 2.086120 5.117241 12.439588 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060384 3.622115 1.516442 0.000000 15 C 4.639590 4.124002 2.681372 1.558979 0.000000 16 C 5.038927 5.058931 3.891799 2.586688 1.482521 17 C 5.741061 5.744808 4.982674 3.820428 2.455131 18 C 6.290698 5.863788 5.295754 4.364615 2.818145 19 C 5.728219 4.914945 4.479236 3.863548 2.420392 20 C 4.797761 3.855397 3.152172 2.664904 1.472724 21 C 5.476498 4.791349 2.596611 1.470540 1.576499 22 C 6.613602 6.176331 3.880154 2.616507 2.672595 23 C 8.507806 8.406009 6.081574 4.784516 4.870059 24 C 8.800163 8.378476 6.033404 4.829404 4.727098 25 C 10.200042 9.648551 7.311289 6.184449 5.969984 26 C 11.284431 10.870037 8.489021 7.328780 7.190623 27 C 12.577294 12.062447 9.693906 8.580509 8.369452 28 C 12.886579 12.165952 9.871599 8.846076 8.513311 29 C 11.959500 11.097351 8.888200 7.934184 7.521172 30 C 10.593851 9.792709 7.559955 6.563189 6.186607 31 C 14.286221 13.505080 11.233790 10.244268 9.875964 32 H 1.080321 3.136817 4.463654 4.876408 5.404421 33 H 3.152182 1.080358 2.873084 4.069456 4.440968 34 H 5.143188 5.496497 4.171192 2.767089 2.224958 35 H 7.355669 6.912058 6.324329 5.354476 3.798217 36 H 5.945235 4.882839 2.758698 2.182528 2.210378 37 H 9.280291 9.329204 7.024290 5.723889 5.842381 38 H 11.211074 10.983574 8.586146 7.380703 7.361896 39 H 13.430254 13.002574 10.608948 9.474844 9.309577 40 H 12.390266 11.378756 9.275630 8.418251 7.923462 41 H 9.917768 8.981311 6.848995 5.938949 5.478862 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900250 3.168013 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631792 2.650238 22 C 3.090796 4.137318 4.655362 4.585754 3.876530 23 C 4.717303 5.573244 6.314638 6.618034 6.136128 24 C 4.828350 5.572125 6.005377 6.185094 5.775190 25 C 6.087115 6.657029 6.902180 7.105847 6.843746 26 C 7.162857 7.720463 8.079637 8.393214 8.150236 27 C 8.370645 8.825255 9.051611 9.365662 9.214142 28 C 8.646605 9.002977 9.003538 9.226762 9.159919 29 C 7.790607 8.121056 7.973835 8.082323 8.028729 30 C 6.477380 6.906862 6.855372 6.938478 6.787346 31 C 10.013413 10.298342 10.215772 10.443264 10.444334 32 H 5.561194 6.184728 6.860857 6.453670 5.634479 33 H 5.549148 6.153399 6.028656 4.910514 3.897402 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388276 4.375734 3.700084 2.727557 37 H 5.537137 6.335498 7.166600 7.576998 7.139973 38 H 7.215502 7.847059 8.389516 8.767471 8.461527 39 H 9.234928 9.690600 9.989157 10.361326 10.210502 40 H 8.286227 8.528868 8.200541 8.226135 8.248245 41 H 5.925206 6.329781 6.127335 6.074145 5.923760 42 H 4.313665 5.252705 5.269972 4.253006 2.952575 43 H 4.671886 5.866792 6.283199 5.520792 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587579 2.539606 1.475132 0.000000 26 C 6.098636 4.722055 3.021734 2.507080 1.401264 27 C 7.283864 5.974245 4.405093 3.778345 2.422013 28 C 7.450531 6.306124 5.207207 4.267449 2.792432 29 C 6.489398 5.518431 4.953966 3.764838 2.422049 30 C 5.127721 4.132239 3.772897 2.485695 1.400650 31 C 8.831537 7.726902 6.621074 5.705512 4.230507 32 H 6.302927 7.329215 9.053117 9.467230 10.897097 33 H 5.004376 6.455924 8.790443 8.600207 9.774264 34 H 2.961720 3.061181 4.264147 4.677283 6.023766 35 H 4.871056 5.274416 6.687664 6.291463 7.003199 36 H 1.085495 2.131791 4.486835 3.912323 4.945766 37 H 4.931672 3.482992 1.080118 2.212502 2.944771 38 H 6.293849 4.840728 2.721571 2.734506 2.162378 39 H 8.228647 6.868906 5.067110 4.654258 3.406319 40 H 6.951821 6.156560 5.897192 4.634958 3.406515 41 H 4.471682 3.734281 4.039994 2.676527 2.147024 42 H 2.751396 4.143531 6.477890 6.199788 7.344964 43 H 3.084929 4.113279 6.090408 6.132861 7.408637 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919756 13.240229 13.622347 12.748782 11.372911 33 H 11.053147 12.175986 12.160679 11.019263 9.770192 34 H 6.953197 8.232106 8.680497 7.968035 6.638360 35 H 8.128440 8.984304 8.856105 7.845413 6.853647 36 H 6.264988 7.329795 7.313118 6.227915 4.937222 37 H 2.911318 4.245368 5.282068 5.311288 4.313318 38 H 1.084556 2.133318 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604398 9.719742 9.744403 8.660238 7.392373 43 H 8.499669 9.715726 9.968784 9.065197 7.750969 31 32 33 34 35 31 C 0.000000 32 H 15.035618 0.000000 33 H 13.451322 4.168234 0.000000 34 H 10.077256 5.535133 6.123586 0.000000 35 H 9.982400 7.894465 7.019742 4.186019 0.000000 36 H 8.632458 6.869217 4.860571 3.972651 5.117559 37 H 6.624298 9.746873 9.768080 4.956046 7.481315 38 H 4.586825 11.772940 11.264019 6.845248 8.501709 39 H 2.673777 14.053726 13.154564 9.015610 9.904620 40 H 2.673985 13.224187 11.203513 8.584201 8.007024 41 H 4.600514 10.744671 8.888617 6.237909 6.164684 42 H 11.052885 5.194038 2.567931 4.798252 6.240313 43 H 11.330569 4.807522 3.518188 4.757832 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614257 2.249130 0.000000 39 H 8.328852 4.697401 2.460371 0.000000 40 H 6.550568 6.333422 4.958905 4.301268 0.000000 41 H 4.134797 4.787094 4.295933 4.958190 2.483074 42 H 2.486738 7.484863 8.832363 10.686581 8.928375 43 H 3.237849 6.969143 8.527085 10.583029 9.506557 41 42 43 41 H 0.000000 42 H 6.577306 0.000000 43 H 7.126927 1.780559 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): 0.3272163 0.0637436 0.0618389 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 2865.8970783826 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000021 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2239 183. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2494 1723. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 Conv=0.17D-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 -0.000000039 -0.000000195 -0.000000999 2 9 -0.000000108 0.000001513 0.000000353 3 9 -0.000000106 0.000001382 0.000000840 4 8 -0.000000128 0.000000918 -0.000001005 5 1 -0.000000204 0.000001345 -0.000001068 6 7 -0.000000308 0.000002712 -0.000000194 7 7 -0.000000278 0.000002053 -0.000000850 8 7 -0.000000192 0.000001756 -0.000000348 9 7 0.000000054 -0.000000730 -0.000000048 10 7 0.000000455 -0.000003908 0.000000951 11 6 -0.000000352 0.000002579 -0.000000722 12 6 -0.000000203 0.000002073 -0.000000046 13 6 -0.000000113 0.000001033 -0.000000361 14 6 -0.000000126 0.000000792 -0.000000370 15 6 0.000000000 0.000000912 0.000000192 16 6 -0.000000172 0.000001117 0.000000004 17 6 -0.000000186 0.000001323 0.000000442 18 6 -0.000000034 0.000001284 0.000001143 19 6 -0.000000122 0.000001248 0.000001238 20 6 -0.000000142 0.000001212 0.000000789 21 6 -0.000000027 0.000000293 -0.000000051 22 6 0.000000029 -0.000000185 -0.000000278 23 6 0.000000069 -0.000000879 -0.000000923 24 6 0.000000120 -0.000001124 -0.000000351 25 6 0.000000198 -0.000001719 -0.000000065 26 6 0.000000209 -0.000002157 -0.000000392 27 6 0.000000294 -0.000002713 -0.000000138 28 6 0.000000327 -0.000002866 0.000000468 29 6 0.000000299 -0.000002429 0.000000797 30 6 0.000000242 -0.000001855 0.000000552 31 6 0.000000418 -0.000003446 0.000000797 32 1 -0.000000390 0.000002986 -0.000001014 33 1 -0.000000197 0.000001992 0.000000380 34 1 -0.000000142 0.000001019 -0.000000454 35 1 -0.000000050 0.000001121 0.000001462 36 1 -0.000000005 0.000000075 0.000000301 37 1 0.000000071 -0.000001085 -0.000001224 38 1 0.000000199 -0.000002066 -0.000000871 39 1 0.000000324 -0.000003059 -0.000000399 40 1 0.000000327 -0.000002531 0.000001284 41 1 0.000000202 -0.000001526 0.000000796 42 1 -0.000000098 0.000000910 0.000000108 43 1 -0.000000118 0.000000824 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003908 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000026 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 187 DE= 1.86D-11 DEPred=-1.37D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.34057671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.26676816D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 -0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 -0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 -0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 0.00000 -0.00000 -0.00000 2.51659 R32 2.79248 0.00000 0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 -0.00000 0.00000 -0.00000 -0.00000 2.58539 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 0.00000 0.00000 0.00000 0.00000 2.78760 R37 2.64801 0.00000 0.00000 0.00000 0.00000 2.64801 R38 2.64685 0.00000 0.00000 0.00000 0.00000 2.64685 R39 2.61856 0.00000 0.00000 -0.00000 -0.00000 2.61856 R40 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R41 2.64585 -0.00000 0.00000 0.00000 0.00000 2.64585 R42 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 0.00000 0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 0.00000 0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A1 1.55344 -0.00000 0.00000 0.00000 0.00000 1.55344 A2 1.87034 0.00000 0.00000 -0.00000 -0.00000 1.87034 A3 1.79467 0.00000 0.00000 -0.00000 -0.00000 1.79467 A4 1.79475 0.00000 0.00000 -0.00000 -0.00000 1.79475 A5 1.91189 -0.00000 0.00000 0.00000 0.00000 1.91189 A6 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A7 2.27403 0.00000 0.00000 -0.00000 -0.00000 2.27402 A8 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99894 -0.00000 0.00000 0.00000 0.00000 1.99894 A10 2.15931 0.00000 0.00000 0.00000 0.00000 2.15931 A11 2.12493 0.00000 0.00000 -0.00000 -0.00000 2.12493 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21673 0.00000 0.00000 -0.00000 -0.00000 2.21673 A14 2.14194 -0.00000 0.00000 0.00000 0.00000 2.14194 A15 1.92480 -0.00000 0.00000 0.00000 0.00000 1.92480 A16 1.88779 0.00000 0.00000 -0.00000 -0.00000 1.88779 A17 1.90383 0.00000 0.00000 0.00000 0.00000 1.90383 A18 1.96234 0.00000 0.00000 0.00000 0.00000 1.96234 A19 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A20 1.91090 -0.00000 0.00000 0.00000 0.00000 1.91090 A21 1.97927 -0.00000 0.00000 -0.00000 -0.00000 1.97927 A22 2.00717 -0.00000 0.00000 0.00000 0.00000 2.00717 A23 2.00148 0.00000 0.00000 -0.00000 -0.00000 2.00148 A24 2.11791 0.00000 0.00000 0.00000 0.00000 2.11791 A25 2.10747 0.00000 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-0.00000 -0.00000 3.13749 D97 -0.00357 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12957 0.00000 0.00000 -0.00000 -0.00000 3.12956 D100 -0.00785 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13611 D104 -0.00314 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 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=-4.911861D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618152 5.312582 7.284439 2 9 0 -1.114002 7.942098 3.832632 3 9 0 3.890579 9.618385 3.870319 4 8 0 3.106237 5.627731 4.901546 5 1 0 3.255450 5.388008 3.965267 6 7 0 5.272897 7.439841 0.955616 7 7 0 4.363252 6.039336 2.465097 8 7 0 4.956401 7.080655 3.087585 9 7 0 2.048753 7.544108 8.478211 10 7 0 -0.372941 9.400904 15.457654 11 6 0 4.576201 6.301037 1.187998 12 6 0 5.490145 7.904721 2.173825 13 6 0 4.935431 7.172752 4.539294 14 6 0 3.532505 6.929905 5.061230 15 6 0 2.417082 8.010122 4.922025 16 6 0 1.059373 7.519454 4.584773 17 6 0 0.115826 8.375058 4.148261 18 6 0 0.349387 9.805969 4.257564 19 6 0 1.638388 10.186018 4.202717 20 6 0 2.662335 9.349262 4.360355 21 6 0 3.065472 7.582008 6.293760 22 6 0 2.282578 6.923119 7.359871 23 6 0 0.985135 5.532047 8.862347 24 6 0 1.313427 6.768397 9.347575 25 6 0 0.950697 7.317984 10.667573 26 6 0 0.329309 6.523612 11.640399 27 6 0 -0.014717 7.054628 12.873194 28 6 0 0.265963 8.398122 13.149934 29 6 0 0.891245 9.200898 12.189881 30 6 0 1.229560 8.659350 10.958768 31 6 0 -0.087945 8.953650 14.428292 32 1 0 4.216062 5.648215 0.406195 33 1 0 6.011121 8.812975 2.439968 34 1 0 0.827474 6.468497 4.705287 35 1 0 -0.477405 10.443479 4.565418 36 1 0 3.693268 8.374101 6.689690 37 1 0 0.411262 4.748225 9.334522 38 1 0 0.117265 5.478789 11.441287 39 1 0 -0.494832 6.436590 13.623346 40 1 0 1.106836 10.240122 12.411442 41 1 0 1.713514 9.271387 10.207093 42 1 0 5.320187 8.149278 4.822484 43 1 0 5.578074 6.392581 4.956267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127767 0.000000 3 F 5.946435 5.277991 0.000000 4 O 2.826994 4.930446 4.195706 0.000000 5 H 3.701802 5.062913 4.278843 0.977932 0.000000 6 N 7.611596 7.022960 3.892602 4.852682 4.163905 7 N 5.593729 5.957430 3.873972 2.772326 1.975338 8 N 5.646554 6.176324 2.861594 2.970615 2.555115 9 N 2.567143 5.634077 5.378441 4.193246 5.145052 10 N 9.353090 11.739609 12.348735 11.737672 12.702107 11 C 6.847897 6.485799 4.320847 4.050257 3.207994 12 C 6.915916 6.809390 2.893674 4.278804 3.812737 13 C 4.690458 6.138967 2.742329 2.421625 2.517370 14 C 3.350095 4.911620 2.962164 1.379442 1.911895 15 C 3.673692 3.695939 2.421527 2.480150 2.914401 16 C 3.531390 2.338355 3.596065 2.805105 3.122436 17 C 4.633720 1.341475 3.983952 4.130110 4.337418 18 C 5.564375 2.407507 3.567238 5.047040 5.296133 19 C 5.766090 3.570406 2.346286 4.839517 5.068745 20 C 5.092678 4.064397 1.349499 3.786784 4.024849 21 C 2.868184 4.863623 3.271193 2.399817 3.204935 22 C 1.743841 5.001649 4.693304 2.898242 3.850504 23 C 1.714255 5.959258 7.075317 4.494016 5.399674 24 C 2.543381 6.138777 6.690626 4.927723 5.886100 25 C 3.989076 7.167211 7.754832 6.383602 7.345584 26 C 4.701287 8.065759 9.090347 7.343437 8.292138 27 C 6.077432 9.150290 10.142778 8.678915 9.634458 28 C 6.764097 9.429972 10.036839 9.153039 10.117111 29 C 6.301648 8.686150 8.853554 8.413890 9.368665 30 C 4.985234 7.535818 7.631965 7.028696 7.982166 31 C 8.197730 10.693178 11.302271 10.584112 11.548463 32 H 7.360164 6.738839 5.279048 4.630369 3.695602 33 H 7.417535 7.311998 2.681658 4.964222 4.653026 34 H 2.934849 2.588891 4.472313 2.436835 2.758651 35 H 6.173373 2.683120 4.499247 6.012229 6.312858 36 H 3.746029 5.608855 3.088047 3.329357 4.065824 37 H 2.444979 6.542022 8.104420 5.261909 6.109634 38 H 4.422632 8.091695 9.417734 7.191964 8.108472 39 H 6.775681 9.925120 11.156935 9.470573 10.413580 40 H 7.129394 9.154726 9.004808 9.037162 9.974840 41 H 4.921701 7.098987 6.709302 6.585191 7.511232 42 H 5.273815 6.513180 2.260238 3.356490 3.552825 43 H 4.718874 6.960420 3.799045 2.588044 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616554 6.142317 0.000000 10 N 15.685355 14.231592 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191558 14.597070 13 C 3.609427 2.431936 1.454778 4.897539 12.343180 14 C 4.488326 2.867606 2.438336 3.775516 11.377345 15 C 4.920701 3.702441 3.267602 3.605453 10.987173 16 C 5.561556 4.195163 4.197730 4.017255 11.127036 17 C 6.137018 5.131205 5.121687 4.814058 11.366338 18 C 6.382975 5.788918 5.479121 5.081115 11.230666 19 C 5.594176 5.257298 4.679317 5.042612 11.460168 20 C 4.696080 4.176210 3.468322 4.537819 11.505026 21 C 5.778297 4.326977 3.755865 2.409768 9.955302 22 C 7.086853 5.391575 5.042477 1.300380 8.874982 23 C 9.194617 7.252161 7.177536 2.308080 7.765983 24 C 9.303398 7.563165 7.249568 1.377761 6.863454 25 C 10.631010 8.975583 8.576608 2.459708 5.388456 26 C 11.808604 10.034610 9.740170 3.741301 4.831501 27 C 13.043616 11.336927 10.975921 4.879895 3.508956 28 C 13.217000 11.684066 11.179749 5.072738 2.596025 29 C 12.186423 10.799154 10.191797 4.226260 3.509488 30 C 10.858122 9.424805 8.850827 2.840423 4.833000 31 C 14.578863 13.092915 12.552497 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176775 33 H 2.152619 3.226325 2.129031 7.332855 14.510757 34 H 5.896213 4.207654 4.476576 4.108944 11.209524 35 H 7.424182 6.873120 6.558873 5.486144 10.942518 36 H 6.020605 4.873110 4.030344 2.567513 9.719340 37 H 10.054171 8.029582 8.069866 3.351359 7.730145 38 H 11.848019 9.945582 9.786089 4.095852 5.635113 39 H 13.955092 12.176425 11.879943 5.845412 3.488080 40 H 12.507341 11.277439 10.570510 4.860658 3.489045 41 H 10.080357 8.798055 8.124224 2.466761 5.651412 42 H 3.931692 3.305277 2.069823 4.942960 12.127865 43 H 4.146697 2.794013 2.086120 5.117247 12.439603 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060383 3.622117 1.516442 0.000000 15 C 4.639583 4.124007 2.681372 1.558979 0.000000 16 C 5.038919 5.058937 3.891799 2.586689 1.482521 17 C 5.741051 5.744816 4.982674 3.820428 2.455131 18 C 6.290687 5.863796 5.295754 4.364615 2.818145 19 C 5.728207 4.914952 4.479236 3.863547 2.420391 20 C 4.797750 3.855401 3.152171 2.664903 1.472725 21 C 5.476495 4.791351 2.596611 1.470540 1.576498 22 C 6.613600 6.176334 3.880155 2.616507 2.672593 23 C 8.507805 8.406011 6.081575 4.784516 4.870058 24 C 8.800160 8.378478 6.033406 4.829404 4.727095 25 C 10.200040 9.648554 7.311293 6.184449 5.969979 26 C 11.284429 10.870038 8.489019 7.328779 7.190623 27 C 12.577291 12.062449 9.693906 8.580508 8.369450 28 C 12.886576 12.165956 9.871606 8.846077 8.513304 29 C 11.959496 11.097357 8.888212 7.934187 7.521160 30 C 10.593847 9.792715 7.559967 6.563191 6.186596 31 C 14.286217 13.505084 11.233797 10.244269 9.875956 32 H 1.080321 3.136817 4.463654 4.876406 5.404411 33 H 3.152182 1.080358 2.873083 4.069460 4.440979 34 H 5.143182 5.496502 4.171192 2.767089 2.224958 35 H 7.355659 6.912066 6.324329 5.354475 3.798216 36 H 5.945232 4.882840 2.758699 2.182528 2.210378 37 H 9.280291 9.329207 7.024290 5.723889 5.842381 38 H 11.211072 10.983571 8.586137 7.380699 7.361900 39 H 13.430251 13.002573 10.608945 9.474842 9.309578 40 H 12.390262 11.378765 9.275647 8.418255 7.923446 41 H 9.917764 8.981321 6.849013 5.938954 5.478845 42 H 4.144755 2.665350 1.087123 2.177080 2.908142 43 H 3.900254 3.168010 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442959 2.734732 2.359847 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631790 2.650238 22 C 3.090795 4.137315 4.655358 4.585750 3.876529 23 C 4.717302 5.573242 6.314635 6.618031 6.136128 24 C 4.828344 5.572116 6.005367 6.185086 5.775187 25 C 6.087105 6.657015 6.902164 7.105835 6.843741 26 C 7.162859 7.720464 8.079637 8.393213 8.150236 27 C 8.370643 8.825250 9.051604 9.365657 9.214141 28 C 8.646591 9.002955 9.003513 9.226744 9.159911 29 C 7.790583 8.121019 7.973794 8.082294 8.028715 30 C 6.477356 6.906825 6.855332 6.938449 6.787332 31 C 10.013397 10.298317 10.215744 10.443244 10.444325 32 H 5.561181 6.184712 6.860841 6.453653 5.634464 33 H 5.549161 6.153416 6.028675 4.910532 3.897417 34 H 1.082964 2.109905 3.401139 3.837984 3.432856 35 H 3.303329 2.191873 1.088475 2.162041 3.331265 36 H 3.478290 4.388274 4.375732 3.700082 2.727557 37 H 5.537135 6.335496 7.166597 7.576995 7.139972 38 H 7.215515 7.847076 8.389532 8.767480 8.461533 39 H 9.234931 9.690604 9.989160 10.361327 10.210503 40 H 8.286195 8.528817 8.200485 8.226095 8.248225 41 H 5.925171 6.329728 6.127277 6.074103 5.923739 42 H 4.313666 5.252706 5.269973 4.253006 2.952575 43 H 4.671885 5.866792 6.283199 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587579 2.539605 1.475132 0.000000 26 C 6.098635 4.722054 3.021734 2.507080 1.401264 27 C 7.283862 5.974244 4.405093 3.778344 2.422013 28 C 7.450531 6.306124 5.207205 4.267449 2.792432 29 C 6.489400 5.518432 4.953964 3.764838 2.422049 30 C 5.127723 4.132240 3.772896 2.485695 1.400650 31 C 8.831538 7.726902 6.621073 5.705511 4.230507 32 H 6.302922 7.329212 9.053115 9.467226 10.897092 33 H 5.004382 6.455930 8.790448 8.600213 9.774271 34 H 2.961721 3.061180 4.264147 4.677278 6.023759 35 H 4.871053 5.274410 6.687659 6.291449 7.003177 36 H 1.085495 2.131792 4.486835 3.912324 4.945768 37 H 4.931672 3.482992 1.080118 2.212502 2.944771 38 H 6.293845 4.840726 2.721573 2.734505 2.162378 39 H 8.228645 6.868904 5.067111 4.654258 3.406319 40 H 6.951824 6.156561 5.897190 4.634958 3.406515 41 H 4.471685 3.734283 4.039992 2.676528 2.147024 42 H 2.751397 4.143533 6.477891 6.199791 7.344968 43 H 3.084930 4.113281 6.090409 6.132866 7.408644 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919753 13.240225 13.622340 12.748773 11.372903 33 H 11.053149 12.175989 12.160687 11.019275 9.770204 34 H 6.953200 8.232105 8.680485 7.968013 6.638339 35 H 8.128438 8.984294 8.856071 7.845359 6.853596 36 H 6.264986 7.329794 7.313121 6.227923 4.937230 37 H 2.911320 4.245369 5.282066 5.311286 4.313315 38 H 1.084556 2.133318 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604395 9.719742 9.744410 8.660252 7.392387 43 H 8.499666 9.715727 9.968796 9.065219 7.750989 31 32 33 34 35 31 C 0.000000 32 H 15.035610 0.000000 33 H 13.451331 4.168234 0.000000 34 H 10.077242 5.535122 6.123597 0.000000 35 H 9.982363 7.894448 7.019761 4.186019 0.000000 36 H 8.632462 6.869213 4.860576 3.972651 5.117555 37 H 6.624296 9.746871 9.768085 4.956045 7.481310 38 H 4.586825 11.772939 11.264017 6.845262 8.501726 39 H 2.673777 14.053724 13.154565 9.015614 9.904622 40 H 2.673985 13.224177 11.203529 8.584173 8.006951 41 H 4.600514 10.744660 8.888633 6.237879 6.164611 42 H 11.052893 5.194036 2.567930 4.798253 6.240313 43 H 11.330583 4.807527 3.518181 4.757831 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614249 2.249137 0.000000 39 H 8.328848 4.697403 2.460372 0.000000 40 H 6.550580 6.333418 4.958905 4.301268 0.000000 41 H 4.134812 4.787090 4.295933 4.958190 2.483074 42 H 2.486739 7.484864 8.832352 10.686577 8.928395 43 H 3.237851 6.969144 8.527071 10.583024 9.506586 41 42 43 41 H 0.000000 42 H 6.577327 0.000000 43 H 7.126958 1.780559 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): 0.3272170 0.0637437 0.0618389 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 2865.8976354285 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000006 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2151 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1786 1277. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000083 -0.000000251 -0.000001020 2 9 -0.000000234 0.000001522 0.000000296 3 9 -0.000000060 0.000001486 0.000000822 4 8 -0.000000081 0.000001104 -0.000001112 5 1 -0.000000161 0.000001283 -0.000001060 6 7 -0.000000265 0.000002830 -0.000000276 7 7 -0.000000208 0.000002044 -0.000001032 8 7 -0.000000252 0.000001811 -0.000000130 9 7 0.000000031 -0.000000856 -0.000000048 10 7 0.000000498 -0.000003907 0.000000941 11 6 -0.000000467 0.000002336 -0.000000504 12 6 -0.000000157 0.000002073 -0.000000122 13 6 -0.000000150 0.000001053 -0.000000344 14 6 -0.000000246 0.000000731 -0.000000380 15 6 -0.000000038 0.000000884 0.000000028 16 6 -0.000000061 0.000001209 0.000000114 17 6 -0.000000036 0.000000973 0.000000576 18 6 -0.000000030 0.000001272 0.000001127 19 6 0.000000085 0.000001608 0.000001117 20 6 -0.000000344 0.000000841 0.000000941 21 6 -0.000000038 0.000000335 -0.000000177 22 6 0.000000076 -0.000000109 -0.000000211 23 6 0.000000124 -0.000000798 -0.000001008 24 6 0.000000066 -0.000001014 -0.000000123 25 6 0.000000185 -0.000001753 -0.000000080 26 6 0.000000315 -0.000002054 -0.000000637 27 6 0.000000252 -0.000002811 -0.000000141 28 6 0.000000365 -0.000002865 0.000000409 29 6 0.000000393 -0.000002360 0.000000690 30 6 0.000000208 -0.000002059 0.000000510 31 6 0.000000314 -0.000003386 0.000001027 32 1 -0.000000354 0.000002988 -0.000001053 33 1 -0.000000226 0.000002048 0.000000405 34 1 -0.000000131 0.000001140 -0.000000468 35 1 -0.000000138 0.000001171 0.000001463 36 1 -0.000000017 0.000000065 0.000000361 37 1 0.000000056 -0.000001097 -0.000001184 38 1 0.000000159 -0.000002055 -0.000000856 39 1 0.000000282 -0.000003059 -0.000000359 40 1 0.000000352 -0.000002523 0.000001332 41 1 0.000000225 -0.000001525 0.000000811 42 1 -0.000000120 0.000000866 0.000000123 43 1 -0.000000089 0.000000808 -0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003907 RMS 0.000001151 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 0.000000063 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 188 DE= -3.91D-11 DEPred=-4.91D-12 R= 7.96D+00 Trust test= 7.96D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-6.13023345D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.09157 0.90843 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 -0.00000 2.74913 R13 2.45736 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0.00000 2.51659 R32 2.79248 0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 0.00000 0.00000 -0.00000 0.00000 2.05129 R34 2.58539 -0.00000 0.00000 -0.00000 0.00000 2.58539 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78760 -0.00000 -0.00000 0.00000 -0.00000 2.78759 R37 2.64801 -0.00000 -0.00000 0.00000 -0.00000 2.64801 R38 2.64685 -0.00000 -0.00000 -0.00000 -0.00000 2.64685 R39 2.61856 0.00000 0.00000 -0.00000 0.00000 2.61856 R40 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 0.00000 -0.00000 0.00000 -0.00000 2.64585 R42 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R43 2.64368 0.00000 0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 0.00000 0.00000 -0.00000 0.00000 2.71757 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R47 2.04738 0.00000 -0.00000 0.00000 -0.00000 2.04738 A1 1.55344 -0.00000 -0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 0.00000 0.00000 -0.00000 0.00000 1.87034 A3 1.79467 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0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.530637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618161 5.312579 7.284442 2 9 0 -1.114005 7.942085 3.832637 3 9 0 3.890571 9.618388 3.870317 4 8 0 3.106243 5.627731 4.901547 5 1 0 3.255458 5.388008 3.965267 6 7 0 5.272894 7.439844 0.955614 7 7 0 4.363255 6.039338 2.465097 8 7 0 4.956400 7.080660 3.087583 9 7 0 2.048754 7.544109 8.478211 10 7 0 -0.372942 9.400908 15.457652 11 6 0 4.576203 6.301038 1.187998 12 6 0 5.490141 7.904726 2.173822 13 6 0 4.935432 7.172758 4.539292 14 6 0 3.532506 6.929907 5.061230 15 6 0 2.417080 8.010121 4.922025 16 6 0 1.059373 7.519448 4.584776 17 6 0 0.115823 8.375049 4.148264 18 6 0 0.349379 9.805961 4.257564 19 6 0 1.638379 10.186014 4.202716 20 6 0 2.662328 9.349260 4.360353 21 6 0 3.065473 7.582009 6.293760 22 6 0 2.282582 6.923119 7.359871 23 6 0 0.985143 5.532045 8.862350 24 6 0 1.313430 6.768396 9.347576 25 6 0 0.950698 7.317984 10.667573 26 6 0 0.329284 6.523620 11.640389 27 6 0 -0.014742 7.054637 12.873184 28 6 0 0.265963 8.398123 13.149933 29 6 0 0.891270 9.200891 12.189890 30 6 0 1.229586 8.659343 10.958777 31 6 0 -0.087946 8.953652 14.428291 32 1 0 4.216066 5.648213 0.406196 33 1 0 6.011113 8.812983 2.439964 34 1 0 0.827477 6.468490 4.705291 35 1 0 -0.477415 10.443468 4.565418 36 1 0 3.693266 8.374105 6.689689 37 1 0 0.411276 4.748220 9.334526 38 1 0 0.117218 5.478804 11.441269 39 1 0 -0.494878 6.436605 13.623328 40 1 0 1.106880 10.240110 12.411458 41 1 0 1.713559 9.271374 10.207110 42 1 0 5.320184 8.149285 4.822482 43 1 0 5.578078 6.392589 4.956265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127767 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826994 4.930446 4.195706 0.000000 5 H 3.701803 5.062915 4.278843 0.977932 0.000000 6 N 7.611596 7.022962 3.892603 4.852682 4.163904 7 N 5.593729 5.957432 3.873974 2.772325 1.975337 8 N 5.646554 6.176324 2.861595 2.970614 2.555114 9 N 2.567143 5.634074 5.378440 4.193246 5.145052 10 N 9.353090 11.739605 12.348732 11.737673 12.702109 11 C 6.847897 6.485802 4.320849 4.050256 3.207993 12 C 6.915916 6.809391 2.893675 4.278804 3.812736 13 C 4.690458 6.138967 2.742329 2.421625 2.517370 14 C 3.350095 4.911620 2.962164 1.379442 1.911895 15 C 3.673692 3.695939 2.421526 2.480150 2.914402 16 C 3.531390 2.338355 3.596065 2.805105 3.122437 17 C 4.633720 1.341475 3.983952 4.130109 4.337420 18 C 5.564376 2.407507 3.567238 5.047040 5.296134 19 C 5.766092 3.570406 2.346286 4.839518 5.068746 20 C 5.092679 4.064397 1.349499 3.786784 4.024850 21 C 2.868184 4.863622 3.271193 2.399817 3.204936 22 C 1.743842 5.001648 4.693304 2.898242 3.850505 23 C 1.714255 5.959256 7.075317 4.494016 5.399675 24 C 2.543381 6.138773 6.690626 4.927724 5.886101 25 C 3.989077 7.167207 7.754831 6.383603 7.345585 26 C 4.701287 8.065737 9.090345 7.343440 8.292141 27 C 6.077432 9.150269 10.142776 8.678917 9.634461 28 C 6.764098 9.429968 10.036838 9.153040 10.117112 29 C 6.301648 8.686162 8.853554 8.413889 9.368665 30 C 4.985234 7.535832 7.631965 7.028695 7.982166 31 C 8.197731 10.693173 11.302269 10.584113 11.548464 32 H 7.360165 6.738843 5.279050 4.630368 3.695601 33 H 7.417535 7.311998 2.681657 4.964221 4.653025 34 H 2.934848 2.588891 4.472313 2.436835 2.758653 35 H 6.173374 2.683120 4.499247 6.012229 6.312859 36 H 3.746029 5.608855 3.088047 3.329357 4.065824 37 H 2.444979 6.542021 8.104420 5.261910 6.109635 38 H 4.422632 8.091659 9.417732 7.191969 8.108476 39 H 6.775681 9.925090 11.156932 9.470576 10.413583 40 H 7.129395 9.154749 9.004808 9.037160 9.974839 41 H 4.921702 7.099017 6.709303 6.585188 7.511230 42 H 5.273815 6.513180 2.260238 3.356490 3.552825 43 H 4.718874 6.960421 3.799045 2.588044 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616554 6.142317 0.000000 10 N 15.685355 14.231592 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418375 12 C 1.321871 2.198724 1.341240 7.191558 14.597070 13 C 3.609427 2.431936 1.454778 4.897540 12.343180 14 C 4.488326 2.867606 2.438336 3.775516 11.377345 15 C 4.920702 3.702442 3.267601 3.605453 10.987172 16 C 5.561557 4.195164 4.197731 4.017253 11.127033 17 C 6.137019 5.131206 5.121687 4.814056 11.366334 18 C 6.382976 5.788920 5.479121 5.081113 11.230663 19 C 5.594177 5.257299 4.679317 5.042611 11.460166 20 C 4.696081 4.176211 3.468322 4.537819 11.505024 21 C 5.778297 4.326977 3.755865 2.409768 9.955301 22 C 7.086853 5.391576 5.042477 1.300380 8.874982 23 C 9.194617 7.252161 7.177536 2.308080 7.765984 24 C 9.303398 7.563166 7.249569 1.377761 6.863454 25 C 10.631010 8.975583 8.576608 2.459708 5.388456 26 C 11.808606 10.034612 9.740174 3.741302 4.831501 27 C 13.043617 11.336929 10.975924 4.879896 3.508956 28 C 13.217000 11.684066 11.179749 5.072738 2.596025 29 C 12.186422 10.799153 10.191793 4.226258 3.509488 30 C 10.858121 9.424803 8.850824 2.840421 4.833000 31 C 14.578863 13.092915 12.552497 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176775 33 H 2.152619 3.226325 2.129031 7.332855 14.510756 34 H 5.896214 4.207656 4.476577 4.108942 11.209521 35 H 7.424183 6.873121 6.558873 5.486142 10.942514 36 H 6.020605 4.873110 4.030344 2.567513 9.719339 37 H 10.054171 8.029582 8.069866 3.351359 7.730147 38 H 11.848022 9.945586 9.786097 4.095855 5.635113 39 H 13.955095 12.176428 11.879948 5.845413 3.488080 40 H 12.507339 11.277436 10.570505 4.860656 3.489045 41 H 10.080355 8.798052 8.124217 2.466758 5.651412 42 H 3.931693 3.305277 2.069824 4.942960 12.127865 43 H 4.146697 2.794012 2.086120 5.117248 12.439604 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060383 3.622117 1.516442 0.000000 15 C 4.639584 4.124007 2.681372 1.558979 0.000000 16 C 5.038921 5.058937 3.891799 2.586688 1.482521 17 C 5.741053 5.744817 4.982674 3.820428 2.455131 18 C 6.290689 5.863797 5.295754 4.364615 2.818145 19 C 5.728209 4.914952 4.479236 3.863548 2.420391 20 C 4.797752 3.855402 3.152171 2.664903 1.472724 21 C 5.476495 4.791351 2.596611 1.470540 1.576498 22 C 6.613601 6.176334 3.880155 2.616507 2.672594 23 C 8.507805 8.406012 6.081575 4.784516 4.870058 24 C 8.800161 8.378479 6.033407 4.829404 4.727094 25 C 10.200040 9.648555 7.311294 6.184449 5.969979 26 C 11.284430 10.870041 8.489026 7.328781 7.190618 27 C 12.577292 12.062451 9.693912 8.580510 8.369446 28 C 12.886576 12.165956 9.871606 8.846077 8.513302 29 C 11.959495 11.097355 8.888207 7.934185 7.521163 30 C 10.593847 9.792712 7.559962 6.563189 6.186599 31 C 14.286218 13.505084 11.233797 10.244269 9.875955 32 H 1.080321 3.136817 4.463654 4.876406 5.404412 33 H 3.152182 1.080358 2.873083 4.069460 4.440979 34 H 5.143184 5.496503 4.171192 2.767089 2.224958 35 H 7.355661 6.912066 6.324329 5.354475 3.798217 36 H 5.945233 4.882841 2.758699 2.182529 2.210378 37 H 9.280291 9.329207 7.024290 5.723888 5.842381 38 H 11.211074 10.983577 8.586149 7.380704 7.361893 39 H 13.430253 13.002577 10.608954 9.474845 9.309571 40 H 12.390261 11.378760 9.275638 8.418252 7.923451 41 H 9.917763 8.981315 6.849001 5.938949 5.478852 42 H 4.144756 2.665350 1.087123 2.177080 2.908141 43 H 3.900253 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631790 2.650238 22 C 3.090794 4.137315 4.655358 4.585751 3.876529 23 C 4.717301 5.573240 6.314634 6.618031 6.136127 24 C 4.828342 5.572113 6.005365 6.185086 5.775186 25 C 6.087103 6.657011 6.902161 7.105834 6.843740 26 C 7.162847 7.720447 8.079620 8.393202 8.150230 27 C 8.370632 8.825235 9.051589 9.365647 9.214135 28 C 8.646589 9.002951 9.003510 9.226742 9.159909 29 C 7.790589 8.121028 7.973804 8.082301 8.028718 30 C 6.477363 6.906837 6.855345 6.938458 6.787336 31 C 10.013395 10.298314 10.215741 10.443241 10.444323 32 H 5.561183 6.184715 6.860843 6.453656 5.634467 33 H 5.549161 6.153416 6.028674 4.910531 3.897416 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700083 2.727557 37 H 5.537135 6.335496 7.166597 7.576996 7.139973 38 H 7.215496 7.847048 8.389505 8.767463 8.461524 39 H 9.234916 9.690581 9.989137 10.361312 10.210495 40 H 8.286207 8.528836 8.200505 8.226109 8.248231 41 H 5.925188 6.329754 6.127305 6.074123 5.923748 42 H 4.313666 5.252706 5.269972 4.253006 2.952575 43 H 4.671885 5.866792 6.283199 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587579 2.539606 1.475132 0.000000 26 C 6.098636 4.722055 3.021734 2.507080 1.401264 27 C 7.283864 5.974245 4.405093 3.778345 2.422013 28 C 7.450531 6.306124 5.207206 4.267449 2.792432 29 C 6.489399 5.518431 4.953965 3.764838 2.422049 30 C 5.127721 4.132239 3.772897 2.485695 1.400650 31 C 8.831537 7.726902 6.621074 5.705512 4.230507 32 H 6.302923 7.329212 9.053115 9.467226 10.897092 33 H 5.004382 6.455930 8.790448 8.600213 9.774271 34 H 2.961720 3.061179 4.264145 4.677275 6.023756 35 H 4.871054 5.274410 6.687659 6.291447 7.003174 36 H 1.085495 2.131791 4.486835 3.912324 4.945768 37 H 4.931672 3.482992 1.080118 2.212502 2.944771 38 H 6.293849 4.840728 2.721571 2.734506 2.162378 39 H 8.228647 6.868906 5.067110 4.654258 3.406319 40 H 6.951821 6.156560 5.897191 4.634958 3.406515 41 H 4.471682 3.734281 4.039994 2.676527 2.147024 42 H 2.751396 4.143532 6.477890 6.199791 7.344968 43 H 3.084930 4.113281 6.090409 6.132867 7.408646 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919753 13.240225 13.622341 12.748774 11.372904 33 H 11.053153 12.175993 12.160687 11.019271 9.770199 34 H 6.953188 8.232095 8.680482 7.968018 6.638345 35 H 8.128418 8.984275 8.856068 7.845372 6.853612 36 H 6.264990 7.329797 7.313121 6.227919 4.937225 37 H 2.911318 4.245368 5.282068 5.311288 4.313317 38 H 1.084556 2.133318 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604402 9.719748 9.744410 8.660246 7.392380 43 H 8.499677 9.715737 9.968798 9.065211 7.750981 31 32 33 34 35 31 C 0.000000 32 H 15.035611 0.000000 33 H 13.451331 4.168234 0.000000 34 H 10.077240 5.535125 6.123597 0.000000 35 H 9.982359 7.894451 7.019760 4.186019 0.000000 36 H 8.632462 6.869213 4.860576 3.972651 5.117555 37 H 6.624298 9.746871 9.768085 4.956045 7.481311 38 H 4.586825 11.772939 11.264024 6.845243 8.501694 39 H 2.673777 14.053723 13.154571 9.015599 9.904594 40 H 2.673985 13.224178 11.203522 8.584183 8.006978 41 H 4.600514 10.744662 8.888625 6.237894 6.164646 42 H 11.052893 5.194037 2.567931 4.798252 6.240313 43 H 11.330584 4.807526 3.518182 4.757831 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614257 2.249130 0.000000 39 H 8.328854 4.697401 2.460371 0.000000 40 H 6.550573 6.333422 4.958905 4.301268 0.000000 41 H 4.134801 4.787094 4.295933 4.958190 2.483074 42 H 2.486739 7.484863 8.832365 10.686586 8.928384 43 H 3.237851 6.969144 8.527090 10.583039 9.506573 41 42 43 41 H 0.000000 42 H 6.577313 0.000000 43 H 7.126940 1.780559 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): 0.3272170 0.0637437 0.0618390 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 2865.8976140933 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2820. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2645 2483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2105. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2289 1605. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -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 -0.000000078 -0.000000205 -0.000001010 2 9 -0.000000071 0.000001539 0.000000345 3 9 -0.000000018 0.000001412 0.000000814 4 8 -0.000000152 0.000000978 -0.000001001 5 1 -0.000000177 0.000001329 -0.000001087 6 7 -0.000000294 0.000002728 -0.000000165 7 7 -0.000000302 0.000001988 -0.000000902 8 7 -0.000000172 0.000001810 -0.000000237 9 7 0.000000091 -0.000000759 -0.000000005 10 7 0.000000468 -0.000003906 0.000000974 11 6 -0.000000365 0.000002549 -0.000000695 12 6 -0.000000202 0.000002091 -0.000000147 13 6 -0.000000126 0.000001040 -0.000000360 14 6 -0.000000126 0.000000731 -0.000000402 15 6 0.000000033 0.000000874 0.000000191 16 6 -0.000000189 0.000001133 0.000000021 17 6 -0.000000229 0.000001264 0.000000456 18 6 0.000000009 0.000001268 0.000001134 19 6 -0.000000099 0.000001304 0.000001233 20 6 -0.000000275 0.000001190 0.000000815 21 6 -0.000000035 0.000000308 -0.000000094 22 6 0.000000015 -0.000000176 -0.000000264 23 6 0.000000069 -0.000000849 -0.000000960 24 6 0.000000103 -0.000001122 -0.000000300 25 6 0.000000188 -0.000001741 -0.000000078 26 6 0.000000275 -0.000002153 -0.000000426 27 6 0.000000354 -0.000002669 -0.000000081 28 6 0.000000325 -0.000002845 0.000000499 29 6 0.000000230 -0.000002436 0.000000807 30 6 0.000000181 -0.000001861 0.000000546 31 6 0.000000427 -0.000003487 0.000000707 32 1 -0.000000376 0.000002984 -0.000001013 33 1 -0.000000203 0.000002001 0.000000392 34 1 -0.000000131 0.000001026 -0.000000452 35 1 -0.000000072 0.000001132 0.000001458 36 1 0.000000010 0.000000087 0.000000322 37 1 0.000000067 -0.000001080 -0.000001216 38 1 0.000000242 -0.000002084 -0.000000850 39 1 0.000000378 -0.000003080 -0.000000380 40 1 0.000000283 -0.000002523 0.000001263 41 1 0.000000157 -0.000001507 0.000000769 42 1 -0.000000103 0.000000902 0.000000115 43 1 -0.000000113 0.000000817 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003906 RMS 0.000001146 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 0.000000069 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 189 DE= 5.78D-11 DEPred=-1.53D-11 R=-3.77D+00 Trust test=-3.77D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.48771555D-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: 0.29352 0.70648 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 -0.00000 0.00000 0.00000 2.94604 R22 2.77892 0.00000 -0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 -0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 -0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 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-0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 0.00000 0.00061 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 0.000013 0.000004 NO Predicted change in Energy=-1.831424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618140 5.312587 7.284435 2 9 0 -1.114004 7.942090 3.832617 3 9 0 3.890575 9.618390 3.870322 4 8 0 3.106236 5.627734 4.901545 5 1 0 3.255458 5.388008 3.965268 6 7 0 5.272903 7.439838 0.955620 7 7 0 4.363263 6.039332 2.465103 8 7 0 4.956402 7.080658 3.087590 9 7 0 2.048748 7.544110 8.478211 10 7 0 -0.372923 9.400899 15.457664 11 6 0 4.576216 6.301030 1.188004 12 6 0 5.490144 7.904724 2.173828 13 6 0 4.935429 7.172757 4.539298 14 6 0 3.532501 6.929908 5.061230 15 6 0 2.417077 8.010124 4.922021 16 6 0 1.059370 7.519452 4.584767 17 6 0 0.115823 8.375053 4.148249 18 6 0 0.349381 9.805965 4.257547 19 6 0 1.638381 10.186019 4.202705 20 6 0 2.662328 9.349263 4.360350 21 6 0 3.065464 7.582012 6.293758 22 6 0 2.282570 6.923123 7.359869 23 6 0 0.985127 5.532052 8.862345 24 6 0 1.313422 6.768399 9.347575 25 6 0 0.950697 7.317984 10.667575 26 6 0 0.329300 6.523615 11.640397 27 6 0 -0.014721 7.054629 12.873194 28 6 0 0.265972 8.398118 13.149940 29 6 0 0.891263 9.200892 12.189891 30 6 0 1.229573 8.659346 10.958776 31 6 0 -0.087931 8.953645 14.428301 32 1 0 4.216084 5.648202 0.406202 33 1 0 6.011111 8.812983 2.439970 34 1 0 0.827472 6.468495 4.705283 35 1 0 -0.477415 10.443473 4.565394 36 1 0 3.693257 8.374107 6.689689 37 1 0 0.411254 4.748230 9.334520 38 1 0 0.117246 5.478795 11.441280 39 1 0 -0.494843 6.436592 13.623344 40 1 0 1.106864 10.240113 12.411456 41 1 0 1.713533 9.271381 10.207103 42 1 0 5.320181 8.149284 4.822489 43 1 0 5.578072 6.392587 4.956273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127762 0.000000 3 F 5.946433 5.277993 0.000000 4 O 2.826996 4.930444 4.195706 0.000000 5 H 3.701806 5.062917 4.278846 0.977932 0.000000 6 N 7.611596 7.022959 3.892609 4.852679 4.163901 7 N 5.593731 5.957436 3.873981 2.772325 1.975336 8 N 5.646555 6.176323 2.861598 2.970613 2.555112 9 N 2.567143 5.634087 5.378438 4.193247 5.145054 10 N 9.353090 11.739635 12.348733 11.737673 12.702111 11 C 6.847898 6.485804 4.320858 4.050254 3.207991 12 C 6.915916 6.809387 2.893677 4.278802 3.812733 13 C 4.690460 6.138966 2.742329 2.421625 2.517368 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673691 3.695938 2.421526 2.480150 2.914404 16 C 3.531386 2.338355 3.596066 2.805104 3.122441 17 C 4.633716 1.341475 3.983953 4.130108 4.337422 18 C 5.564373 2.407507 3.567238 5.047039 5.296136 19 C 5.766091 3.570407 2.346286 4.839519 5.068750 20 C 5.092676 4.064396 1.349499 3.786783 4.024852 21 C 2.868184 4.863623 3.271189 2.399817 3.204937 22 C 1.743842 5.001651 4.693301 2.898243 3.850507 23 C 1.714255 5.959262 7.075315 4.494017 5.399678 24 C 2.543381 6.138787 6.690624 4.927725 5.886103 25 C 3.989077 7.167227 7.754830 6.383603 7.345587 26 C 4.701287 8.065769 9.090345 7.343439 8.292141 27 C 6.077432 9.150303 10.142776 8.678916 9.634462 28 C 6.764097 9.429995 10.036838 9.153040 10.117114 29 C 6.301648 8.686179 8.853553 8.413890 9.368667 30 C 4.985234 7.535844 7.631963 7.028696 7.982168 31 C 8.197731 10.693202 11.302270 10.584113 11.548466 32 H 7.360166 6.738849 5.279060 4.630366 3.695599 33 H 7.417534 7.311989 2.681653 4.964219 4.653022 34 H 2.934844 2.588891 4.472314 2.436834 2.758657 35 H 6.173372 2.683118 4.499247 6.012229 6.312861 36 H 3.746030 5.608855 3.088042 3.329357 4.065824 37 H 2.444979 6.542025 8.104418 5.261912 6.109638 38 H 4.422632 8.091696 9.417731 7.191966 8.108476 39 H 6.775681 9.925130 11.156933 9.470575 10.413583 40 H 7.129394 9.154761 9.004807 9.037162 9.974842 41 H 4.921701 7.099018 6.709301 6.585191 7.511234 42 H 5.273816 6.513180 2.260236 3.356489 3.552823 43 H 4.718877 6.960420 3.799045 2.588044 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616555 6.142315 0.000000 10 N 15.685356 14.231593 13.667625 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815399 15.418378 12 C 1.321871 2.198724 1.341240 7.191557 14.597068 13 C 3.609427 2.431936 1.454778 4.897537 12.343174 14 C 4.488325 2.867607 2.438335 3.775516 11.377344 15 C 4.920702 3.702446 3.267601 3.605457 10.987181 16 C 5.561556 4.195169 4.197730 4.017261 11.127048 17 C 6.137017 5.131211 5.121686 4.814067 11.366359 18 C 6.382974 5.788923 5.479119 5.081126 11.230691 19 C 5.594177 5.257305 4.679317 5.042622 11.460186 20 C 4.696082 4.176216 3.468323 4.537823 11.505034 21 C 5.778297 4.326979 3.755864 2.409768 9.955302 22 C 7.086853 5.391577 5.042476 1.300380 8.874982 23 C 9.194617 7.252162 7.177535 2.308080 7.765984 24 C 9.303398 7.563167 7.249567 1.377761 6.863454 25 C 10.631010 8.975584 8.576606 2.459708 5.388456 26 C 11.808604 10.034610 9.740169 3.741301 4.831502 27 C 13.043616 11.336928 10.975919 4.879895 3.508956 28 C 13.217000 11.684067 11.179747 5.072738 2.596025 29 C 12.186424 10.799155 10.191793 4.226259 3.509489 30 C 10.858123 9.424806 8.850824 2.840422 4.833001 31 C 14.578864 13.092916 12.552494 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570247 16.176781 33 H 2.152620 3.226325 2.129031 7.332852 14.510751 34 H 5.896213 4.207660 4.476576 4.108948 11.209534 35 H 7.424180 6.873125 6.558872 5.486159 10.942551 36 H 6.020605 4.873111 4.030343 2.567511 9.719337 37 H 10.054171 8.029584 8.069866 3.351358 7.730146 38 H 11.848019 9.945583 9.786090 4.095853 5.635113 39 H 13.955093 12.176426 11.879941 5.845412 3.488081 40 H 12.507342 11.277440 10.570506 4.860658 3.489045 41 H 10.080357 8.798056 8.124220 2.466760 5.651412 42 H 3.931694 3.305277 2.069824 4.942956 12.127858 43 H 4.146696 2.794008 2.086120 5.117243 12.439594 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060383 3.622116 1.516442 0.000000 15 C 4.639587 4.124005 2.681372 1.558979 0.000000 16 C 5.038924 5.058934 3.891799 2.586688 1.482520 17 C 5.741056 5.744812 4.982674 3.820428 2.455131 18 C 6.290692 5.863791 5.295754 4.364615 2.818144 19 C 5.728214 4.914949 4.479237 3.863549 2.420393 20 C 4.797757 3.855401 3.152172 2.664904 1.472724 21 C 5.476496 4.791350 2.596611 1.470540 1.576499 22 C 6.613601 6.176333 3.880154 2.616507 2.672595 23 C 8.507806 8.406011 6.081574 4.784516 4.870059 24 C 8.800162 8.378477 6.033404 4.829404 4.727098 25 C 10.200041 9.648553 7.311289 6.184449 5.969984 26 C 11.284430 10.870036 8.489017 7.328779 7.190626 27 C 12.577292 12.062447 9.693904 8.580508 8.369455 28 C 12.886578 12.165954 9.871601 8.846077 8.513310 29 C 11.959498 11.097354 8.888205 7.934186 7.521168 30 C 10.593850 9.792712 7.559961 6.563190 6.186603 31 C 14.286220 13.505083 11.233792 10.244269 9.875963 32 H 1.080321 3.136817 4.463654 4.876407 5.404417 33 H 3.152183 1.080358 2.873084 4.069458 4.440973 34 H 5.143187 5.496501 4.171192 2.767089 2.224958 35 H 7.355663 6.912061 6.324329 5.354476 3.798217 36 H 5.945234 4.882840 2.758698 2.182529 2.210378 37 H 9.280292 9.329206 7.024290 5.723889 5.842382 38 H 11.211073 10.983571 8.586137 7.380700 7.361901 39 H 13.430253 13.002572 10.608943 9.474842 9.309581 40 H 12.390265 11.378762 9.275638 8.418253 7.923456 41 H 9.917767 8.981317 6.849004 5.938952 5.478854 42 H 4.144757 2.665352 1.087123 2.177080 2.908142 43 H 3.900251 3.168011 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366590 1.344980 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631793 2.650238 22 C 3.090796 4.137318 4.655362 4.585755 3.876530 23 C 4.717303 5.573244 6.314639 6.618036 6.136128 24 C 4.828350 5.572125 6.005377 6.185095 5.775189 25 C 6.087113 6.657028 6.902179 7.105848 6.843746 26 C 7.162863 7.720472 8.079647 8.393221 8.150239 27 C 8.370649 8.825262 9.051618 9.365668 9.214144 28 C 8.646602 9.002973 9.003535 9.226761 9.159918 29 C 7.790598 8.121042 7.973821 8.082314 8.028723 30 C 6.477370 6.906847 6.855358 6.938468 6.787341 31 C 10.013410 10.298338 10.215768 10.443261 10.444332 32 H 5.561189 6.184720 6.860849 6.453663 5.634474 33 H 5.549155 6.153407 6.028664 4.910522 3.897410 34 H 1.082964 2.109904 3.401139 3.837987 3.432855 35 H 3.303329 2.191872 1.088475 2.162041 3.331264 36 H 3.478289 4.388275 4.375733 3.700085 2.727557 37 H 5.537137 6.335499 7.166601 7.576999 7.139973 38 H 7.215515 7.847077 8.389535 8.767484 8.461533 39 H 9.234936 9.690613 9.989170 10.361336 10.210506 40 H 8.286213 8.528846 8.200518 8.226119 8.248236 41 H 5.925188 6.329756 6.127308 6.074126 5.923749 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283198 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098635 4.722054 3.021734 2.507080 1.401264 27 C 7.283863 5.974245 4.405094 3.778344 2.422013 28 C 7.450532 6.306125 5.207206 4.267449 2.792432 29 C 6.489400 5.518431 4.953964 3.764838 2.422049 30 C 5.127722 4.132239 3.772896 2.485695 1.400650 31 C 8.831538 7.726903 6.621073 5.705512 4.230508 32 H 6.302925 7.329214 9.053117 9.467229 10.897095 33 H 5.004379 6.455927 8.790446 8.600210 9.774267 34 H 2.961720 3.061180 4.264147 4.677282 6.023765 35 H 4.871056 5.274416 6.687666 6.291463 7.003198 36 H 1.085495 2.131791 4.486834 3.912322 4.945766 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293846 4.840727 2.721573 2.734506 2.162378 39 H 8.228645 6.868905 5.067111 4.654258 3.406319 40 H 6.951823 6.156561 5.897190 4.634958 3.406515 41 H 4.471684 3.734283 4.039992 2.676527 2.147024 42 H 2.751396 4.143531 6.477889 6.199787 7.344963 43 H 3.084930 4.113280 6.090408 6.132862 7.408638 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790767 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919755 13.240228 13.622345 12.748779 11.372908 33 H 11.053146 12.175986 12.160682 11.019269 9.770197 34 H 6.953202 8.232109 8.680494 7.968025 6.638350 35 H 8.128452 8.984314 8.856101 7.845396 6.853630 36 H 6.264985 7.329792 7.313118 6.227918 4.937226 37 H 2.911319 4.245368 5.282066 5.311286 4.313315 38 H 1.084557 2.133318 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604392 9.719738 9.744403 8.660243 7.392378 43 H 8.499664 9.715723 9.968788 9.065207 7.750979 31 32 33 34 35 31 C 0.000000 32 H 15.035616 0.000000 33 H 13.451326 4.168234 0.000000 34 H 10.077252 5.535130 6.123592 0.000000 35 H 9.982395 7.894456 7.019750 4.186018 0.000000 36 H 8.632459 6.869215 4.860573 3.972650 5.117559 37 H 6.624297 9.746873 9.768083 4.956046 7.481316 38 H 4.586826 11.772940 11.264016 6.845261 8.501732 39 H 2.673778 14.053726 13.154563 9.015617 9.904637 40 H 2.673985 13.224183 11.203521 8.584188 8.006996 41 H 4.600515 10.744667 8.888626 6.237893 6.164652 42 H 11.052887 5.194038 2.567933 4.798252 6.240314 43 H 11.330574 4.807522 3.518185 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614250 2.249134 0.000000 39 H 8.328848 4.697402 2.460372 0.000000 40 H 6.550575 6.333419 4.958905 4.301268 0.000000 41 H 4.134805 4.787091 4.295933 4.958190 2.483075 42 H 2.486738 7.484862 8.832352 10.686574 8.928384 43 H 3.237851 6.969144 8.527072 10.583021 9.506572 41 42 43 41 H 0.000000 42 H 6.577316 0.000000 43 H 7.126944 1.780559 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): 0.3272164 0.0637436 0.0618389 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 2865.8971671949 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000025 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3219 3155. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1197. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2813 1251. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000036 -0.000000116 -0.000001022 2 9 -0.000000132 0.000001498 0.000000362 3 9 -0.000000168 0.000001304 0.000000848 4 8 -0.000000183 0.000000807 -0.000000841 5 1 -0.000000214 0.000001382 -0.000001088 6 7 -0.000000318 0.000002667 -0.000000194 7 7 -0.000000318 0.000001994 -0.000000706 8 7 -0.000000135 0.000001624 -0.000000564 9 7 0.000000062 -0.000000630 -0.000000044 10 7 0.000000446 -0.000003917 0.000000957 11 6 -0.000000258 0.000002796 -0.000000797 12 6 -0.000000274 0.000002159 -0.000000007 13 6 -0.000000112 0.000001036 -0.000000334 14 6 -0.000000069 0.000000832 -0.000000396 15 6 -0.000000115 0.000001005 0.000000311 16 6 -0.000000127 0.000001047 -0.000000044 17 6 -0.000000140 0.000001457 0.000000420 18 6 -0.000000187 0.000001334 0.000001127 19 6 -0.000000151 0.000001084 0.000001319 20 6 0.000000082 0.000001311 0.000000706 21 6 -0.000000031 0.000000230 -0.000000028 22 6 -0.000000018 -0.000000259 -0.000000350 23 6 0.000000022 -0.000000974 -0.000000822 24 6 0.000000142 -0.000001147 -0.000000464 25 6 0.000000194 -0.000001708 -0.000000055 26 6 0.000000133 -0.000002206 -0.000000280 27 6 0.000000252 -0.000002792 -0.000000190 28 6 0.000000333 -0.000002854 0.000000450 29 6 0.000000339 -0.000002418 0.000000803 30 6 0.000000286 -0.000001758 0.000000586 31 6 0.000000446 -0.000003430 0.000000750 32 1 -0.000000402 0.000002980 -0.000000971 33 1 -0.000000173 0.000001945 0.000000348 34 1 -0.000000144 0.000001009 -0.000000443 35 1 -0.000000018 0.000001111 0.000001466 36 1 0.000000021 0.000000051 0.000000256 37 1 0.000000083 -0.000001088 -0.000001254 38 1 0.000000172 -0.000002046 -0.000000885 39 1 0.000000302 -0.000003045 -0.000000417 40 1 0.000000352 -0.000002537 0.000001287 41 1 0.000000221 -0.000001530 0.000000827 42 1 -0.000000080 0.000000929 0.000000076 43 1 -0.000000155 0.000000863 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003917 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 0.000000207 RMS 0.000000054 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 190 DE= -4.91D-11 DEPred=-1.83D-11 R= 2.68D+00 Trust test= 2.68D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-6.91275260D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.68252 0.31748 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 -0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 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D91 0.00695 0.00000 -0.00000 0.00000 0.00000 0.00695 D92 -3.12607 -0.00000 -0.00000 0.00000 -0.00000 -3.12607 D93 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D94 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D95 -0.00548 -0.00000 0.00000 -0.00000 -0.00000 -0.00548 D96 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D97 -0.00358 -0.00000 0.00000 -0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 0.00000 0.00000 0.00000 0.00000 3.12957 D100 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D101 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 0.00000 0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.287921D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618177 5.312571 7.284447 2 9 0 -1.114004 7.942099 3.832662 3 9 0 3.890578 9.618383 3.870315 4 8 0 3.106243 5.627727 4.901545 5 1 0 3.255447 5.388008 3.965263 6 7 0 5.272887 7.439847 0.955607 7 7 0 4.363236 6.039345 2.465087 8 7 0 4.956397 7.080656 3.087576 9 7 0 2.048761 7.544105 8.478211 10 7 0 -0.372972 9.400918 15.457636 11 6 0 4.576182 6.301049 1.187988 12 6 0 5.490145 7.904720 2.173817 13 6 0 4.935435 7.172749 4.539286 14 6 0 3.532511 6.929901 5.061229 15 6 0 2.417088 8.010119 4.922031 16 6 0 1.059377 7.519452 4.584786 17 6 0 0.115827 8.375058 4.148283 18 6 0 0.349389 9.805969 4.257588 19 6 0 1.638391 10.186016 4.202734 20 6 0 2.662338 9.349259 4.360361 21 6 0 3.065485 7.582002 6.293762 22 6 0 2.282593 6.923112 7.359874 23 6 0 0.985156 5.532038 8.862353 24 6 0 1.313438 6.768392 9.347576 25 6 0 0.950700 7.317983 10.667571 26 6 0 0.329301 6.523615 11.640393 27 6 0 -0.014733 7.054635 12.873185 28 6 0 0.265949 8.398128 13.149924 29 6 0 0.891241 9.200900 12.189874 30 6 0 1.229565 8.659349 10.958765 31 6 0 -0.087968 8.953660 14.428278 32 1 0 4.216033 5.648232 0.406185 33 1 0 6.011130 8.812968 2.439961 34 1 0 0.827478 6.468495 4.705299 35 1 0 -0.477400 10.443478 4.565451 36 1 0 3.693282 8.374095 6.689691 37 1 0 0.411288 4.748214 9.334530 38 1 0 0.117255 5.478793 11.441281 39 1 0 -0.494857 6.436600 13.623334 40 1 0 1.106833 10.240124 12.411435 41 1 0 1.713526 9.271383 10.207093 42 1 0 5.320192 8.149274 4.822476 43 1 0 5.578080 6.392577 4.956254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127773 0.000000 3 F 5.946438 5.277991 0.000000 4 O 2.826992 4.930447 4.195706 0.000000 5 H 3.701801 5.062911 4.278840 0.977932 0.000000 6 N 7.611597 7.022967 3.892597 4.852684 4.163908 7 N 5.593726 5.957423 3.873962 2.772325 1.975338 8 N 5.646553 6.176326 2.861591 2.970615 2.555117 9 N 2.567143 5.634058 5.378441 4.193246 5.145051 10 N 9.353090 11.739562 12.348731 11.737673 12.702107 11 C 6.847897 6.485797 4.320837 4.050257 3.207996 12 C 6.915917 6.809401 2.893675 4.278807 3.812741 13 C 4.690456 6.138968 2.742330 2.421625 2.517372 14 C 3.350094 4.911621 2.962165 1.379442 1.911894 15 C 3.673695 3.695939 2.421527 2.480150 2.914398 16 C 3.531395 2.338355 3.596065 2.805106 3.122433 17 C 4.633725 1.341475 3.983951 4.130111 4.337416 18 C 5.564380 2.407507 3.567238 5.047041 5.296131 19 C 5.766094 3.570405 2.346286 4.839517 5.068742 20 C 5.092681 4.064397 1.349498 3.786784 4.024846 21 C 2.868184 4.863621 3.271195 2.399817 3.204934 22 C 1.743841 5.001643 4.693306 2.898242 3.850503 23 C 1.714255 5.959250 7.075319 4.494015 5.399673 24 C 2.543381 6.138757 6.690627 4.927724 5.886099 25 C 3.989077 7.167182 7.754831 6.383603 7.345583 26 C 4.701287 8.065724 9.090347 7.343439 8.292139 27 C 6.077432 9.150248 10.142777 8.678917 9.634459 28 C 6.764097 9.429931 10.036837 9.153041 10.117110 29 C 6.301648 8.686115 8.853552 8.413890 9.368663 30 C 4.985234 7.535788 7.631963 7.028696 7.982164 31 C 8.197731 10.693132 11.302268 10.584114 11.548462 32 H 7.360163 6.738832 5.279035 4.630368 3.695602 33 H 7.417538 7.312015 2.681668 4.964225 4.653030 34 H 2.934854 2.588891 4.472312 2.436836 2.758648 35 H 6.173377 2.683121 4.499247 6.012230 6.312855 36 H 3.746028 5.608853 3.088051 3.329357 4.065824 37 H 2.444979 6.542016 8.104422 5.261909 6.109633 38 H 4.422632 8.091660 9.417734 7.191967 8.108474 39 H 6.775681 9.925076 11.156934 9.470576 10.413581 40 H 7.129394 9.154691 9.004806 9.037162 9.974838 41 H 4.921701 7.098964 6.709301 6.585190 7.511229 42 H 5.273813 6.513181 2.260240 3.356490 3.552827 43 H 4.718869 6.960422 3.799046 2.588043 2.717691 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616552 6.142319 0.000000 10 N 15.685355 14.231590 13.667632 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815395 15.418371 12 C 1.321871 2.198724 1.341240 7.191561 14.597075 13 C 3.609427 2.431937 1.454778 4.897543 12.343189 14 C 4.488327 2.867603 2.438336 3.775517 11.377346 15 C 4.920702 3.702433 3.267601 3.605448 10.987162 16 C 5.561559 4.195155 4.197731 4.017244 11.127012 17 C 6.137024 5.131197 5.121688 4.814042 11.366300 18 C 6.382980 5.788910 5.479122 5.081098 11.230625 19 C 5.594178 5.257288 4.679316 5.042600 11.460139 20 C 4.696080 4.176200 3.468320 4.537814 11.505012 21 C 5.778298 4.326973 3.755865 2.409768 9.955302 22 C 7.086854 5.391573 5.042477 1.300380 8.874982 23 C 9.194618 7.252158 7.177536 2.308080 7.765983 24 C 9.303399 7.563163 7.249570 1.377761 6.863454 25 C 10.631010 8.975581 8.576610 2.459708 5.388456 26 C 11.808606 10.034610 9.740174 3.741301 4.831501 27 C 13.043618 11.336927 10.975926 4.879895 3.508956 28 C 13.217000 11.684064 11.179753 5.072738 2.596025 29 C 12.186422 10.799151 10.191798 4.226259 3.509489 30 C 10.858121 9.424801 8.850828 2.840422 4.833000 31 C 14.578863 13.092913 12.552501 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570240 16.176767 33 H 2.152619 3.226325 2.129031 7.332861 14.510766 34 H 5.896217 4.207648 4.476577 4.108934 11.209502 35 H 7.424187 6.873112 6.558874 5.486123 10.942465 36 H 6.020605 4.873107 4.030344 2.567516 9.719344 37 H 10.054172 8.029580 8.069866 3.351359 7.730146 38 H 11.848022 9.945584 9.786095 4.095853 5.635113 39 H 13.955095 12.176426 11.879948 5.845412 3.488080 40 H 12.507339 11.277434 10.570511 4.860658 3.489045 41 H 10.080355 8.798050 8.124224 2.466760 5.651412 42 H 3.931692 3.305276 2.069823 4.942964 12.127875 43 H 4.146697 2.794017 2.086121 5.117254 12.439621 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060381 3.622120 1.516442 0.000000 15 C 4.639578 4.124011 2.681372 1.558978 0.000000 16 C 5.038915 5.058943 3.891799 2.586689 1.482521 17 C 5.741047 5.744825 4.982675 3.820429 2.455131 18 C 6.290682 5.863805 5.295755 4.364615 2.818145 19 C 5.728200 4.914959 4.479235 3.863546 2.420390 20 C 4.797742 3.855406 3.152171 2.664903 1.472725 21 C 5.476493 4.791353 2.596611 1.470540 1.576498 22 C 6.613598 6.176336 3.880156 2.616507 2.672592 23 C 8.507804 8.406014 6.081575 4.784515 4.870057 24 C 8.800158 8.378481 6.033410 4.829404 4.727090 25 C 10.200037 9.648558 7.311299 6.184450 5.969972 26 C 11.284428 10.870043 8.489027 7.328781 7.190615 27 C 12.577289 12.062454 9.693915 8.580510 8.369441 28 C 12.886573 12.165961 9.871613 8.846079 8.513294 29 C 11.959491 11.097360 8.888218 7.934187 7.521151 30 C 10.593843 9.792718 7.559972 6.563191 6.186588 31 C 14.286214 13.505089 11.233806 10.244270 9.875946 32 H 1.080321 3.136817 4.463654 4.876403 5.404403 33 H 3.152182 1.080358 2.873083 4.069465 4.440989 34 H 5.143179 5.496508 4.171193 2.767090 2.224958 35 H 7.355655 6.912075 6.324329 5.354475 3.798216 36 H 5.945231 4.882842 2.758699 2.182529 2.210378 37 H 9.280290 9.329208 7.024290 5.723888 5.842380 38 H 11.211073 10.983577 8.586146 7.380702 7.361893 39 H 13.430251 13.002579 10.608955 9.474845 9.309568 40 H 12.390256 11.378767 9.275652 8.418255 7.923437 41 H 9.917758 8.981321 6.849015 5.938952 5.478838 42 H 4.144755 2.665349 1.087123 2.177080 2.908141 43 H 3.900257 3.168007 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416465 1.453962 0.000000 19 C 2.755320 2.366587 1.344980 0.000000 20 C 2.442959 2.734733 2.359847 1.331720 0.000000 21 C 2.636092 3.732626 4.058227 3.631788 2.650238 22 C 3.090791 4.137310 4.655353 4.585747 3.876528 23 C 4.717298 5.573235 6.314629 6.618027 6.136127 24 C 4.828334 5.572100 6.005351 6.185075 5.775182 25 C 6.087090 6.656991 6.902139 7.105818 6.843733 26 C 7.162841 7.720436 8.079608 8.393193 8.150227 27 C 8.370622 8.825218 9.051570 9.365634 9.214129 28 C 8.646570 9.002922 9.003478 9.226720 9.159899 29 C 7.790565 8.120990 7.973762 8.082271 8.028703 30 C 6.477340 6.906801 6.855306 6.938430 6.787323 31 C 10.013375 10.298282 10.215705 10.443217 10.444311 32 H 5.561173 6.184703 6.860831 6.453642 5.634454 33 H 5.549173 6.153432 6.028692 4.910548 3.897429 34 H 1.082964 2.109905 3.401139 3.837984 3.432856 35 H 3.303329 2.191873 1.088474 2.162041 3.331266 36 H 3.478289 4.388273 4.375729 3.700080 2.727557 37 H 5.537133 6.335492 7.166593 7.576992 7.139972 38 H 7.215498 7.847049 8.389504 8.767462 8.461524 39 H 9.234910 9.690570 9.989124 10.361302 10.210492 40 H 8.286177 8.528789 8.200453 8.226072 8.248213 41 H 5.925158 6.329709 6.127255 6.074087 5.923731 42 H 4.313666 5.252706 5.269973 4.253006 2.952575 43 H 4.671886 5.866793 6.283199 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587579 2.539605 1.475132 0.000000 26 C 6.098636 4.722054 3.021734 2.507080 1.401264 27 C 7.283863 5.974245 4.405093 3.778344 2.422013 28 C 7.450532 6.306124 5.207206 4.267449 2.792432 29 C 6.489400 5.518431 4.953964 3.764838 2.422049 30 C 5.127722 4.132239 3.772896 2.485695 1.400650 31 C 8.831538 7.726902 6.621073 5.705512 4.230507 32 H 6.302919 7.329208 9.053113 9.467222 10.897087 33 H 5.004387 6.455935 8.790452 8.600219 9.774278 34 H 2.961720 3.061177 4.264143 4.677268 6.023744 35 H 4.871050 5.274403 6.687651 6.291429 7.003146 36 H 1.085495 2.131792 4.486836 3.912326 4.945771 37 H 4.931672 3.482992 1.080118 2.212502 2.944771 38 H 6.293847 4.840727 2.721572 2.734506 2.162378 39 H 8.228646 6.868905 5.067110 4.654258 3.406319 40 H 6.951823 6.156561 5.897190 4.634958 3.406515 41 H 4.471684 3.734282 4.039993 2.676528 2.147024 42 H 2.751397 4.143533 6.477891 6.199794 7.344973 43 H 3.084930 4.113282 6.090410 6.132872 7.408654 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919749 13.240220 13.622333 12.748765 11.372896 33 H 11.053157 12.175998 12.160695 11.019282 9.770210 34 H 6.953183 8.232086 8.680466 7.967997 6.638325 35 H 8.128401 8.984251 8.856026 7.845318 6.853562 36 H 6.264990 7.329798 7.313125 6.227925 4.937232 37 H 2.911319 4.245368 5.282067 5.311287 4.313316 38 H 1.084556 2.133318 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604403 9.719751 9.744418 8.660259 7.392391 43 H 8.499681 9.715743 9.968811 9.065230 7.750998 31 32 33 34 35 31 C 0.000000 32 H 15.035603 0.000000 33 H 13.451340 4.168234 0.000000 34 H 10.077222 5.535116 6.123607 0.000000 35 H 9.982313 7.894439 7.019778 4.186019 0.000000 36 H 8.632466 6.869210 4.860580 3.972651 5.117551 37 H 6.624297 9.746869 9.768088 4.956043 7.481304 38 H 4.586825 11.772937 11.264026 6.845245 8.501691 39 H 2.673777 14.053720 13.154575 9.015594 9.904576 40 H 2.673985 13.224167 11.203535 8.584157 8.006910 41 H 4.600514 10.744652 8.888638 6.237868 6.164583 42 H 11.052903 5.194036 2.567930 4.798253 6.240312 43 H 11.330599 4.807531 3.518176 4.757832 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614254 2.249134 0.000000 39 H 8.328853 4.697402 2.460372 0.000000 40 H 6.550582 6.333420 4.958905 4.301268 0.000000 41 H 4.134812 4.787092 4.295933 4.958190 2.483074 42 H 2.486739 7.484863 8.832362 10.686587 8.928400 43 H 3.237851 6.969144 8.527086 10.583042 9.506597 41 42 43 41 H 0.000000 42 H 6.577329 0.000000 43 H 7.126963 1.780559 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): 0.3272178 0.0637438 0.0618390 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 2865.8982317033 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000029 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2854 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1267 223. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000118 -0.000000266 -0.000000982 2 9 -0.000000047 0.000001551 0.000000342 3 9 -0.000000000 0.000001476 0.000000822 4 8 -0.000000119 0.000001099 -0.000001125 5 1 -0.000000150 0.000001288 -0.000001067 6 7 -0.000000279 0.000002793 -0.000000178 7 7 -0.000000233 0.000002030 -0.000001002 8 7 -0.000000204 0.000001923 -0.000000089 9 7 0.000000075 -0.000000838 -0.000000090 10 7 0.000000502 -0.000003914 0.000000933 11 6 -0.000000442 0.000002349 -0.000000625 12 6 -0.000000188 0.000002022 -0.000000153 13 6 -0.000000151 0.000001047 -0.000000400 14 6 -0.000000206 0.000000650 -0.000000377 15 6 0.000000156 0.000000879 0.000000089 16 6 -0.000000200 0.000001178 0.000000070 17 6 -0.000000300 0.000001193 0.000000479 18 6 0.000000078 0.000001141 0.000001163 19 6 -0.000000021 0.000001541 0.000001134 20 6 -0.000000437 0.000001013 0.000000894 21 6 -0.000000023 0.000000334 -0.000000109 22 6 0.000000037 -0.000000074 -0.000000179 23 6 0.000000112 -0.000000798 -0.000001038 24 6 0.000000072 -0.000001106 -0.000000196 25 6 0.000000187 -0.000001741 -0.000000071 26 6 0.000000288 -0.000002088 -0.000000531 27 6 0.000000309 -0.000002660 -0.000000092 28 6 0.000000347 -0.000002896 0.000000436 29 6 0.000000308 -0.000002427 0.000000784 30 6 0.000000199 -0.000001962 0.000000529 31 6 0.000000352 -0.000003433 0.000000894 32 1 -0.000000358 0.000002983 -0.000001057 33 1 -0.000000233 0.000002043 0.000000409 34 1 -0.000000126 0.000001036 -0.000000451 35 1 -0.000000095 0.000001152 0.000001443 36 1 -0.000000004 0.000000089 0.000000354 37 1 0.000000060 -0.000001083 -0.000001185 38 1 0.000000185 -0.000002079 -0.000000867 39 1 0.000000318 -0.000003065 -0.000000384 40 1 0.000000336 -0.000002529 0.000001303 41 1 0.000000211 -0.000001522 0.000000783 42 1 -0.000000110 0.000000885 0.000000139 43 1 -0.000000089 0.000000789 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003914 RMS 0.000001149 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 0.000000050 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 191 DE= -1.68D-11 DEPred=-1.29D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-3.44237557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89744 0.10256 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 0.00000 -0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 -0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 0.00000 -0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 -0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 0.00000 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0.00000 -0.00089 D109 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 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 0.000015 0.000004 NO Predicted change in Energy=-7.071096D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618155 5.312580 7.284440 2 9 0 -1.114005 7.942091 3.832636 3 9 0 3.890574 9.618389 3.870321 4 8 0 3.106239 5.627731 4.901544 5 1 0 3.255457 5.388008 3.965265 6 7 0 5.272898 7.439842 0.955615 7 7 0 4.363253 6.039338 2.465097 8 7 0 4.956400 7.080660 3.087584 9 7 0 2.048753 7.544108 8.478211 10 7 0 -0.372943 9.400909 15.457652 11 6 0 4.576204 6.301037 1.187998 12 6 0 5.490144 7.904724 2.173823 13 6 0 4.935431 7.172755 4.539293 14 6 0 3.532505 6.929906 5.061229 15 6 0 2.417081 8.010121 4.922024 16 6 0 1.059372 7.519450 4.584775 17 6 0 0.115823 8.375053 4.148263 18 6 0 0.349382 9.805964 4.257564 19 6 0 1.638383 10.186018 4.202716 20 6 0 2.662329 9.349261 4.360354 21 6 0 3.065472 7.582008 6.293759 22 6 0 2.282579 6.923119 7.359871 23 6 0 0.985139 5.532046 8.862349 24 6 0 1.313429 6.768396 9.347576 25 6 0 0.950699 7.317984 10.667573 26 6 0 0.329295 6.523617 11.640394 27 6 0 -0.014731 7.054634 12.873189 28 6 0 0.265963 8.398123 13.149934 29 6 0 0.891261 9.200894 12.189886 30 6 0 1.229576 8.659345 10.958774 31 6 0 -0.087945 8.953652 14.428291 32 1 0 4.216066 5.648213 0.406195 33 1 0 6.011117 8.812980 2.439966 34 1 0 0.827475 6.468493 4.705290 35 1 0 -0.477412 10.443472 4.565416 36 1 0 3.693266 8.374103 6.689690 37 1 0 0.411269 4.748222 9.334525 38 1 0 0.117239 5.478797 11.441277 39 1 0 -0.494858 6.436599 13.623336 40 1 0 1.106863 10.240115 12.411451 41 1 0 1.713541 9.271378 10.207103 42 1 0 5.320184 8.149281 4.822485 43 1 0 5.578076 6.392584 4.956265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127766 0.000000 3 F 5.946435 5.277993 0.000000 4 O 2.826997 4.930445 4.195706 0.000000 5 H 3.701806 5.062917 4.278844 0.977932 0.000000 6 N 7.611597 7.022965 3.892608 4.852680 4.163902 7 N 5.593730 5.957432 3.873975 2.772324 1.975335 8 N 5.646555 6.176325 2.861596 2.970613 2.555112 9 N 2.567143 5.634075 5.378438 4.193247 5.145054 10 N 9.353091 11.739605 12.348729 11.737675 12.702111 11 C 6.847898 6.485804 4.320853 4.050254 3.207991 12 C 6.915917 6.809394 2.893678 4.278803 3.812735 13 C 4.690459 6.138967 2.742330 2.421625 2.517369 14 C 3.350096 4.911620 2.962165 1.379442 1.911895 15 C 3.673693 3.695938 2.421526 2.480149 2.914402 16 C 3.531389 2.338355 3.596066 2.805104 3.122439 17 C 4.633719 1.341475 3.983953 4.130108 4.337421 18 C 5.564375 2.407507 3.567238 5.047039 5.296135 19 C 5.766093 3.570407 2.346286 4.839519 5.068748 20 C 5.092679 4.064396 1.349499 3.786783 4.024851 21 C 2.868184 4.863621 3.271191 2.399818 3.204936 22 C 1.743842 5.001647 4.693302 2.898244 3.850507 23 C 1.714255 5.959256 7.075316 4.494018 5.399678 24 C 2.543381 6.138774 6.690624 4.927726 5.886103 25 C 3.989077 7.167208 7.754829 6.383604 7.345587 26 C 4.701287 8.065746 9.090344 7.343441 8.292143 27 C 6.077432 9.150277 10.142774 8.678919 9.634463 28 C 6.764098 9.429969 10.036835 9.153042 10.117114 29 C 6.301648 8.686156 8.853550 8.413891 9.368667 30 C 4.985234 7.535825 7.631961 7.028697 7.982168 31 C 8.197731 10.693174 11.302267 10.584115 11.548467 32 H 7.360166 6.738845 5.279053 4.630366 3.695599 33 H 7.417536 7.312000 2.681660 4.964221 4.653024 34 H 2.934847 2.588892 4.472314 2.436834 2.758655 35 H 6.173374 2.683118 4.499247 6.012229 6.312860 36 H 3.746029 5.608854 3.088045 3.329358 4.065824 37 H 2.444979 6.542021 8.104419 5.261912 6.109639 38 H 4.422632 8.091675 9.417731 7.191969 8.108478 39 H 6.775681 9.925102 11.156931 9.470577 10.413585 40 H 7.129394 9.154738 9.004804 9.037162 9.974841 41 H 4.921701 7.099003 6.709299 6.585190 7.511232 42 H 5.273815 6.513181 2.260238 3.356489 3.552824 43 H 4.718875 6.960421 3.799046 2.588044 2.717685 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616554 6.142316 0.000000 10 N 15.685355 14.231592 13.667627 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191559 14.597070 13 C 3.609427 2.431936 1.454778 4.897539 12.343179 14 C 4.488326 2.867605 2.438335 3.775517 11.377345 15 C 4.920702 3.702441 3.267600 3.605454 10.987173 16 C 5.561559 4.195164 4.197731 4.017254 11.127034 17 C 6.137022 5.131206 5.121687 4.814057 11.366335 18 C 6.382978 5.788918 5.479120 5.081114 11.230663 19 C 5.594180 5.257299 4.679317 5.042614 11.460166 20 C 4.696083 4.176211 3.468322 4.537819 11.505024 21 C 5.778297 4.326976 3.755864 2.409768 9.955302 22 C 7.086854 5.391575 5.042476 1.300380 8.874982 23 C 9.194618 7.252161 7.177536 2.308079 7.765984 24 C 9.303399 7.563165 7.249568 1.377761 6.863455 25 C 10.631010 8.975582 8.576607 2.459708 5.388456 26 C 11.808605 10.034611 9.740171 3.741301 4.831502 27 C 13.043617 11.336928 10.975922 4.879895 3.508956 28 C 13.217000 11.684066 11.179748 5.072738 2.596025 29 C 12.186423 10.799153 10.191793 4.226259 3.509489 30 C 10.858122 9.424803 8.850824 2.840422 4.833001 31 C 14.578864 13.092915 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570245 16.176776 33 H 2.152620 3.226325 2.129031 7.332855 14.510756 34 H 5.896216 4.207656 4.476577 4.108942 11.209521 35 H 7.424184 6.873120 6.558872 5.486145 10.942516 36 H 6.020606 4.873109 4.030343 2.567512 9.719339 37 H 10.054172 8.029583 8.069866 3.351358 7.730146 38 H 11.848022 9.945585 9.786094 4.095854 5.635113 39 H 13.955094 12.176427 11.879945 5.845413 3.488081 40 H 12.507340 11.277436 10.570505 4.860657 3.489045 41 H 10.080356 8.798052 8.124218 2.466759 5.651412 42 H 3.931694 3.305277 2.069824 4.942958 12.127863 43 H 4.146695 2.794011 2.086120 5.117248 12.439605 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639584 4.124007 2.681372 1.558979 0.000000 16 C 5.038921 5.058939 3.891799 2.586688 1.482521 17 C 5.741054 5.744819 4.982674 3.820428 2.455131 18 C 6.290690 5.863798 5.295754 4.364615 2.818144 19 C 5.728211 4.914954 4.479237 3.863549 2.420393 20 C 4.797753 3.855404 3.152172 2.664904 1.472724 21 C 5.476495 4.791352 2.596611 1.470540 1.576499 22 C 6.613601 6.176335 3.880155 2.616507 2.672594 23 C 8.507806 8.406012 6.081574 4.784516 4.870059 24 C 8.800161 8.378479 6.033406 4.829404 4.727096 25 C 10.200040 9.648555 7.311293 6.184449 5.969980 26 C 11.284429 10.870040 8.489022 7.328780 7.190621 27 C 12.577292 12.062451 9.693909 8.580509 8.369449 28 C 12.886576 12.165957 9.871605 8.846078 8.513304 29 C 11.959495 11.097356 8.888208 7.934186 7.521162 30 C 10.593847 9.792714 7.559963 6.563190 6.186598 31 C 14.286218 13.505085 11.233797 10.244270 9.875957 32 H 1.080321 3.136817 4.463654 4.876406 5.404412 33 H 3.152183 1.080358 2.873084 4.069461 4.440979 34 H 5.143185 5.496505 4.171192 2.767089 2.224958 35 H 7.355661 6.912068 6.324329 5.354475 3.798217 36 H 5.945233 4.882841 2.758698 2.182529 2.210378 37 H 9.280292 9.329208 7.024290 5.723889 5.842382 38 H 11.211074 10.983576 8.586143 7.380702 7.361897 39 H 13.430253 13.002576 10.608949 9.474844 9.309575 40 H 12.390261 11.378762 9.275640 8.418253 7.923450 41 H 9.917763 8.981317 6.849004 5.938951 5.478850 42 H 4.144757 2.665352 1.087123 2.177080 2.908141 43 H 3.900252 3.168009 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366590 1.344980 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636091 3.732627 4.058228 3.631792 2.650238 22 C 3.090794 4.137314 4.655358 4.585753 3.876529 23 C 4.717301 5.573240 6.314634 6.618033 6.136127 24 C 4.828343 5.572114 6.005366 6.185088 5.775186 25 C 6.087104 6.657013 6.902162 7.105836 6.843740 26 C 7.162852 7.720454 8.079628 8.393208 8.150232 27 C 8.370637 8.825241 9.051596 9.365652 9.214137 28 C 8.646590 9.002952 9.003511 9.226744 9.159909 29 C 7.790586 8.121024 7.973800 8.082298 8.028715 30 C 6.477360 6.906832 6.855340 6.938456 6.787334 31 C 10.013396 10.298315 10.215742 10.443243 10.444323 32 H 5.561184 6.184716 6.860844 6.453657 5.634468 33 H 5.549162 6.153418 6.028675 4.910532 3.897418 34 H 1.082964 2.109905 3.401139 3.837987 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331264 36 H 3.478289 4.388274 4.375731 3.700084 2.727557 37 H 5.537136 6.335496 7.166597 7.576998 7.139972 38 H 7.215505 7.847061 8.389517 8.767473 8.461528 39 H 9.234922 9.690591 9.989147 10.361319 10.210498 40 H 8.286201 8.528827 8.200496 8.226103 8.248228 41 H 5.925180 6.329743 6.127294 6.074115 5.923743 42 H 4.313666 5.252706 5.269973 4.253008 2.952577 43 H 4.671885 5.866792 6.283198 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424020 0.000000 24 C 3.613505 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098636 4.722054 3.021734 2.507080 1.401264 27 C 7.283863 5.974245 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207206 4.267449 2.792432 29 C 6.489399 5.518431 4.953965 3.764838 2.422049 30 C 5.127721 4.132239 3.772896 2.485695 1.400650 31 C 8.831538 7.726903 6.621074 5.705512 4.230508 32 H 6.302923 7.329212 9.053116 9.467227 10.897093 33 H 5.004382 6.455930 8.790449 8.600213 9.774271 34 H 2.961719 3.061178 4.264145 4.677276 6.023757 35 H 4.871054 5.274411 6.687659 6.291450 7.003177 36 H 1.085495 2.131791 4.486834 3.912323 4.945767 37 H 4.931672 3.482992 1.080118 2.212502 2.944771 38 H 6.293848 4.840728 2.721573 2.734506 2.162378 39 H 8.228646 6.868905 5.067111 4.654258 3.406319 40 H 6.951822 6.156560 5.897191 4.634958 3.406515 41 H 4.471683 3.734282 4.039993 2.676527 2.147024 42 H 2.751395 4.143531 6.477889 6.199789 7.344966 43 H 3.084931 4.113281 6.090409 6.132867 7.408645 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790767 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919754 13.240226 13.622341 12.748774 11.372904 33 H 11.053151 12.175991 12.160687 11.019272 9.770201 34 H 6.953193 8.232098 8.680483 7.968015 6.638342 35 H 8.128428 8.984285 8.856071 7.845368 6.853607 36 H 6.264987 7.329795 7.313120 6.227919 4.937226 37 H 2.911318 4.245368 5.282067 5.311286 4.313315 38 H 1.084557 2.133318 3.385866 3.874729 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604397 9.719743 9.744408 8.660246 7.392380 43 H 8.499673 9.715733 9.968797 9.065214 7.750984 31 32 33 34 35 31 C 0.000000 32 H 15.035612 0.000000 33 H 13.451331 4.168234 0.000000 34 H 10.077240 5.535126 6.123598 0.000000 35 H 9.982362 7.894451 7.019761 4.186018 0.000000 36 H 8.632461 6.869213 4.860576 3.972650 5.117556 37 H 6.624297 9.746873 9.768086 4.956045 7.481311 38 H 4.586826 11.772940 11.264022 6.845251 8.501710 39 H 2.673777 14.053724 13.154568 9.015605 9.904607 40 H 2.673985 13.224177 11.203524 8.584178 8.006968 41 H 4.600515 10.744661 8.888628 6.237887 6.164633 42 H 11.052891 5.194038 2.567933 4.798252 6.240314 43 H 11.330584 4.807525 3.518182 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560005 0.000000 38 H 6.614253 2.249133 0.000000 39 H 8.328851 4.697402 2.460372 0.000000 40 H 6.550575 6.333420 4.958905 4.301268 0.000000 41 H 4.134804 4.787091 4.295933 4.958190 2.483075 42 H 2.486738 7.484862 8.832358 10.686580 8.928386 43 H 3.237852 6.969144 8.527082 10.583033 9.506578 41 42 43 41 H 0.000000 42 H 6.577316 0.000000 43 H 7.126947 1.780559 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): 0.3272168 0.0637437 0.0618390 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 2865.8975166686 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000014 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 3151 2968. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2691 1702. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 0.000000058 -0.000000060 -0.000001041 2 9 -0.000000178 0.000001476 0.000000347 3 9 -0.000000241 0.000001265 0.000000885 4 8 -0.000000199 0.000000787 -0.000000796 5 1 -0.000000220 0.000001393 -0.000001097 6 7 -0.000000339 0.000002615 -0.000000191 7 7 -0.000000339 0.000001970 -0.000000670 8 7 -0.000000117 0.000001596 -0.000000613 9 7 0.000000108 -0.000000613 -0.000000049 10 7 0.000000432 -0.000003909 0.000001002 11 6 -0.000000210 0.000002879 -0.000000846 12 6 -0.000000292 0.000002187 0.000000005 13 6 -0.000000122 0.000001046 -0.000000310 14 6 -0.000000054 0.000000844 -0.000000366 15 6 -0.000000164 0.000001045 0.000000335 16 6 -0.000000112 0.000000997 -0.000000045 17 6 -0.000000081 0.000001521 0.000000427 18 6 -0.000000233 0.000001336 0.000001092 19 6 -0.000000159 0.000001042 0.000001354 20 6 0.000000215 0.000001345 0.000000656 21 6 -0.000000034 0.000000209 -0.000000004 22 6 -0.000000011 -0.000000282 -0.000000418 23 6 -0.000000004 -0.000000998 -0.000000789 24 6 0.000000127 -0.000001179 -0.000000480 25 6 0.000000193 -0.000001701 -0.000000062 26 6 0.000000126 -0.000002265 -0.000000195 27 6 0.000000316 -0.000002683 -0.000000140 28 6 0.000000309 -0.000002807 0.000000545 29 6 0.000000234 -0.000002476 0.000000891 30 6 0.000000263 -0.000001661 0.000000601 31 6 0.000000523 -0.000003522 0.000000493 32 1 -0.000000404 0.000002980 -0.000000952 33 1 -0.000000164 0.000001934 0.000000342 34 1 -0.000000135 0.000001034 -0.000000445 35 1 -0.000000011 0.000001119 0.000001472 36 1 0.000000014 0.000000030 0.000000225 37 1 0.000000073 -0.000001091 -0.000001258 38 1 0.000000215 -0.000002061 -0.000000885 39 1 0.000000351 -0.000003066 -0.000000429 40 1 0.000000320 -0.000002544 0.000001244 41 1 0.000000185 -0.000001523 0.000000804 42 1 -0.000000081 0.000000920 0.000000067 43 1 -0.000000158 0.000000870 -0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003909 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000062 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 192 DE= 6.37D-12 DEPred=-7.07D-12 R=-9.00D-01 Trust test=-9.00D-01 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00043 0.00213 0.00353 0.00616 0.00861 Eigenvalues --- 0.01161 0.01420 0.01584 0.01671 0.01792 Eigenvalues --- 0.01840 0.01897 0.01960 0.02078 0.02086 Eigenvalues --- 0.02119 0.02147 0.02152 0.02183 0.02185 Eigenvalues --- 0.02200 0.02208 0.02247 0.02282 0.02412 Eigenvalues --- 0.02522 0.02534 0.02584 0.02612 0.02867 Eigenvalues --- 0.03097 0.03651 0.04608 0.05366 0.05748 Eigenvalues --- 0.05912 0.05962 0.06716 0.06835 0.07524 Eigenvalues --- 0.08222 0.08425 0.09169 0.10247 0.12472 Eigenvalues --- 0.13086 0.14417 0.15061 0.15827 0.15923 Eigenvalues --- 0.15989 0.15999 0.16005 0.16012 0.16076 Eigenvalues --- 0.16379 0.17050 0.19207 0.20230 0.20971 Eigenvalues --- 0.22012 0.22252 0.22738 0.22897 0.23910 Eigenvalues --- 0.24051 0.24358 0.24569 0.24855 0.24988 Eigenvalues --- 0.25200 0.25953 0.26532 0.27708 0.28983 Eigenvalues --- 0.29858 0.30571 0.30888 0.32367 0.32909 Eigenvalues --- 0.33298 0.33737 0.34381 0.34611 0.34974 Eigenvalues --- 0.35058 0.35281 0.35313 0.35359 0.35420 Eigenvalues --- 0.35434 0.35487 0.35583 0.35732 0.35967 Eigenvalues --- 0.36151 0.36500 0.39271 0.40532 0.42509 Eigenvalues --- 0.42723 0.44746 0.45822 0.46139 0.46618 Eigenvalues --- 0.46798 0.47971 0.48179 0.49080 0.50360 Eigenvalues --- 0.51023 0.51954 0.52144 0.52826 0.53771 Eigenvalues --- 0.54708 0.56098 0.56932 0.58486 0.61462 Eigenvalues --- 0.64569 0.68625 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-7.91760877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.26676818D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00013225 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 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 0.00000 -0.00000 -0.00000 2.51658 R32 2.79248 -0.00000 0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 0.00000 0.00000 -0.00000 -0.00000 2.58539 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 0.00000 0.00000 0.00000 0.00000 2.78759 R37 2.64801 0.00000 0.00000 0.00000 0.00000 2.64801 R38 2.64685 0.00000 0.00000 0.00000 0.00000 2.64685 R39 2.61856 -0.00000 0.00000 -0.00000 -0.00000 2.61856 R40 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R41 2.64585 -0.00000 0.00000 0.00000 0.00000 2.64585 R42 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 -0.00000 0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 -0.00000 0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 A1 1.55344 0.00000 0.00000 0.00000 0.00000 1.55344 A2 1.87034 -0.00000 0.00000 -0.00000 -0.00000 1.87033 A3 1.79467 -0.00000 0.00000 -0.00000 -0.00000 1.79467 A4 1.79475 -0.00000 0.00000 -0.00000 -0.00000 1.79475 A5 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A6 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A7 2.27403 -0.00000 0.00000 -0.00000 -0.00000 2.27402 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99894 0.00000 0.00000 0.00000 0.00000 1.99894 A10 2.15931 0.00000 0.00000 0.00000 0.00000 2.15931 A11 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21673 -0.00000 0.00000 -0.00000 -0.00000 2.21672 A14 2.14194 0.00000 0.00000 0.00000 0.00000 2.14195 A15 1.92480 -0.00000 0.00000 0.00000 0.00000 1.92480 A16 1.88779 -0.00000 0.00000 -0.00000 -0.00000 1.88779 A17 1.90383 0.00000 0.00000 0.00000 0.00000 1.90383 A18 1.96234 0.00000 0.00000 0.00000 0.00000 1.96234 A19 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A20 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A21 1.97927 0.00000 0.00000 -0.00000 -0.00000 1.97927 A22 2.00717 -0.00000 0.00000 -0.00000 -0.00000 2.00717 A23 2.00148 -0.00000 0.00000 -0.00000 -0.00000 2.00147 A24 2.11791 0.00000 0.00000 0.00000 0.00000 2.11792 A25 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A26 2.03335 -0.00000 0.00000 0.00000 0.00000 2.03335 A27 2.14713 0.00000 0.00000 -0.00000 -0.00000 2.14713 A28 1.94625 0.00000 0.00000 -0.00000 -0.00000 1.94625 A29 2.07684 -0.00000 0.00000 0.00001 0.00001 2.07684 A30 2.10631 0.00000 0.00000 -0.00000 -0.00000 2.10631 A31 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A32 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A33 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A34 2.11021 -0.00000 0.00000 -0.00000 -0.00000 2.11021 A35 2.07440 0.00000 0.00000 0.00000 0.00000 2.07440 A36 2.08110 0.00000 0.00000 0.00000 0.00000 2.08110 A37 2.01416 -0.00000 0.00000 -0.00001 -0.00001 2.01415 A38 2.06650 0.00000 0.00000 0.00000 0.00000 2.06650 A39 2.18219 0.00000 0.00000 0.00000 0.00000 2.18219 A40 2.15857 0.00000 0.00000 0.00001 0.00001 2.15858 A41 2.06166 -0.00000 0.00000 0.00000 0.00000 2.06167 A42 2.13118 0.00000 0.00000 0.00000 0.00000 2.13119 A43 2.08110 -0.00000 0.00000 -0.00001 -0.00001 2.08109 A44 2.18367 -0.00000 0.00000 -0.00000 -0.00000 2.18367 A45 2.03266 0.00000 0.00000 -0.00000 -0.00000 2.03266 A46 2.13050 -0.00000 0.00000 -0.00000 -0.00000 2.13050 A47 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A48 1.94832 0.00000 0.00000 0.00000 0.00000 1.94833 A49 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A50 2.19254 -0.00000 0.00000 0.00000 0.00000 2.19254 A51 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A52 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.10095 0.00000 0.00000 0.00000 0.00000 2.10096 A54 2.25007 0.00000 0.00000 0.00000 0.00000 2.25007 A55 1.99661 0.00000 0.00000 0.00000 0.00000 1.99662 A56 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A57 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20811 A58 2.11656 -0.00000 0.00000 -0.00000 -0.00000 2.11656 A59 2.08734 0.00000 0.00000 -0.00000 -0.00000 2.08734 A60 2.07928 -0.00000 0.00000 0.00000 0.00000 2.07929 A61 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A62 2.10061 -0.00000 0.00000 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-2.56093 D41 2.45235 -0.00000 0.00000 -0.00001 -0.00001 2.45234 D42 -0.06735 -0.00000 0.00000 -0.00000 -0.00000 -0.06736 D43 0.07413 0.00000 0.00000 -0.00000 -0.00000 0.07413 D44 2.66745 0.00000 0.00000 0.00000 0.00000 2.66745 D45 -2.39449 0.00000 0.00000 -0.00000 -0.00000 -2.39449 D46 0.19883 0.00000 0.00000 0.00000 0.00000 0.19883 D47 -2.87590 -0.00000 0.00000 -0.00000 -0.00000 -2.87590 D48 0.28044 -0.00000 0.00000 0.00000 0.00000 0.28044 D49 -0.28707 -0.00000 0.00000 -0.00001 -0.00001 -0.28707 D50 2.86927 -0.00000 0.00000 -0.00001 -0.00001 2.86926 D51 2.29126 -0.00000 0.00000 -0.00000 -0.00000 2.29125 D52 -0.83559 0.00000 0.00000 -0.00000 -0.00000 -0.83559 D53 0.07328 0.00000 0.00000 0.00001 0.00001 0.07329 D54 3.07234 0.00000 0.00000 0.00000 0.00000 3.07234 D55 -2.47346 0.00000 0.00000 0.00001 0.00001 -2.47344 D56 0.52560 0.00000 0.00000 0.00001 0.00001 0.52560 D57 1.24221 0.00000 0.00000 0.00001 0.00001 1.24222 D58 -2.04192 0.00000 0.00000 0.00000 0.00000 -2.04192 D59 -0.20288 0.00000 0.00000 0.00000 0.00000 -0.20288 D60 -2.55640 0.00000 0.00000 -0.00000 -0.00000 -2.55640 D61 2.32291 0.00000 0.00000 0.00001 0.00001 2.32291 D62 -0.03062 0.00000 0.00000 0.00000 0.00000 -0.03061 D63 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D64 -0.20872 -0.00000 0.00000 0.00000 0.00000 -0.20872 D65 -0.02157 -0.00000 0.00000 -0.00000 -0.00000 -0.02157 D66 2.91802 -0.00000 0.00000 -0.00000 -0.00000 2.91802 D67 -2.83055 -0.00000 0.00000 0.00000 0.00000 -2.83055 D68 0.51542 -0.00000 0.00000 0.00001 0.00001 0.51543 D69 0.50887 0.00000 0.00000 0.00000 0.00000 0.50887 D70 -2.42834 0.00000 0.00000 0.00001 0.00001 -2.42833 D71 -0.27323 -0.00000 0.00000 0.00000 0.00000 -0.27323 D72 2.64857 -0.00000 0.00000 -0.00001 -0.00001 2.64856 D73 2.73958 -0.00000 0.00000 -0.00001 -0.00001 2.73957 D74 -0.25356 -0.00000 0.00000 -0.00001 -0.00001 -0.25357 D75 -0.12376 0.00000 0.00000 0.00001 0.00001 -0.12376 D76 3.00473 0.00000 0.00000 0.00000 0.00000 3.00473 D77 1.19504 0.00000 0.00000 0.00000 0.00000 1.19504 D78 -1.95966 0.00000 0.00000 0.00000 0.00000 -1.95966 D79 -2.73950 0.00000 0.00000 0.00000 0.00000 -2.73950 D80 0.38899 0.00000 0.00000 0.00000 0.00000 0.38899 D81 0.00978 -0.00000 0.00000 0.00000 0.00000 0.00978 D82 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D83 -3.12743 0.00000 0.00000 0.00003 0.00003 -3.12741 D84 0.00656 -0.00000 0.00000 0.00002 0.00002 0.00658 D85 -3.02180 0.00000 0.00000 0.00022 0.00022 -3.02158 D86 0.12075 0.00000 0.00000 0.00022 0.00022 0.12096 D87 0.12771 0.00000 0.00000 0.00023 0.00023 0.12794 D88 -3.01293 0.00000 0.00000 0.00023 0.00023 -3.01270 D89 -3.13370 0.00000 0.00000 0.00001 0.00001 -3.13369 D90 0.01646 0.00000 0.00000 0.00002 0.00002 0.01649 D91 0.00695 0.00000 0.00000 0.00001 0.00001 0.00696 D92 -3.12608 0.00000 0.00000 0.00003 0.00003 -3.12605 D93 3.13518 -0.00000 0.00000 -0.00001 -0.00001 3.13517 D94 -0.00504 -0.00000 0.00000 -0.00001 -0.00001 -0.00504 D95 -0.00548 -0.00000 0.00000 -0.00001 -0.00001 -0.00549 D96 3.13749 0.00000 0.00000 -0.00001 -0.00001 3.13748 D97 -0.00358 0.00000 0.00000 -0.00001 -0.00001 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12957 0.00000 0.00000 -0.00002 -0.00002 3.12954 D100 -0.00785 0.00000 0.00000 -0.00001 -0.00001 -0.00787 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14058 D103 3.13611 -0.00000 0.00000 -0.00001 -0.00001 3.13610 D104 -0.00315 -0.00000 0.00000 -0.00001 -0.00001 -0.00315 D105 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13958 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000766 0.000006 NO RMS Displacement 0.000132 0.000004 NO Predicted change in Energy=-6.713547D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618106 5.312591 7.284424 2 9 0 -1.113980 7.942209 3.832628 3 9 0 3.890644 9.618361 3.870335 4 8 0 3.106197 5.627721 4.901540 5 1 0 3.255389 5.388007 3.965255 6 7 0 5.272902 7.439824 0.955622 7 7 0 4.363201 6.039333 2.465082 8 7 0 4.956399 7.080615 3.087585 9 7 0 2.048755 7.544100 8.478212 10 7 0 -0.372971 9.400894 15.457645 11 6 0 4.576158 6.301047 1.187987 12 6 0 5.490174 7.904674 2.173838 13 6 0 4.935432 7.172697 4.539295 14 6 0 3.532499 6.929885 5.061230 15 6 0 2.417103 8.010130 4.922033 16 6 0 1.059383 7.519500 4.584770 17 6 0 0.115859 8.375135 4.148265 18 6 0 0.349456 9.806039 4.257585 19 6 0 1.638468 10.186049 4.202745 20 6 0 2.662395 9.349267 4.360373 21 6 0 3.065481 7.581990 6.293764 22 6 0 2.282568 6.923112 7.359868 23 6 0 0.985092 5.532058 8.862334 24 6 0 1.313414 6.768396 9.347570 25 6 0 0.950690 7.317981 10.667570 26 6 0 0.329506 6.523546 11.640476 27 6 0 -0.014527 7.054562 12.873270 28 6 0 0.265945 8.398115 13.149927 29 6 0 0.891029 9.200953 12.189797 30 6 0 1.229353 8.659406 10.958686 31 6 0 -0.087968 8.953643 14.428284 32 1 0 4.215987 5.648253 0.406175 33 1 0 6.011194 8.812899 2.439993 34 1 0 0.827455 6.468548 4.705272 35 1 0 -0.477317 10.443567 4.565448 36 1 0 3.693295 8.374065 6.689700 37 1 0 0.411186 4.748253 9.334497 38 1 0 0.117644 5.478674 11.441429 39 1 0 -0.494481 6.436475 13.623485 40 1 0 1.106461 10.240223 12.411296 41 1 0 1.713155 9.271490 10.206951 42 1 0 5.320216 8.149209 4.822494 43 1 0 5.578053 6.392504 4.956263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127775 0.000000 3 F 5.946434 5.277989 0.000000 4 O 2.826987 4.930449 4.195706 0.000000 5 H 3.701792 5.062896 4.278837 0.977932 0.000000 6 N 7.611596 7.022950 3.892585 4.852690 4.163917 7 N 5.593724 5.957402 3.873950 2.772329 1.975346 8 N 5.646553 6.176320 2.861588 2.970620 2.555125 9 N 2.567143 5.634078 5.378443 4.193242 5.145045 10 N 9.353083 11.739586 12.348743 11.737666 12.702098 11 C 6.847895 6.485770 4.320821 4.050263 3.208004 12 C 6.915916 6.809394 2.893669 4.278811 3.812749 13 C 4.690456 6.138967 2.742328 2.421626 2.517377 14 C 3.350093 4.911622 2.962162 1.379443 1.911894 15 C 3.673691 3.695939 2.421527 2.480150 2.914391 16 C 3.531395 2.338355 3.596063 2.805106 3.122420 17 C 4.633725 1.341475 3.983949 4.130112 4.337404 18 C 5.564378 2.407508 3.567240 5.047043 5.296122 19 C 5.766087 3.570403 2.346287 4.839515 5.068732 20 C 5.092678 4.064398 1.349498 3.786784 4.024841 21 C 2.868183 4.863625 3.271194 2.399815 3.204931 22 C 1.743840 5.001651 4.693305 2.898237 3.850496 23 C 1.714256 5.959268 7.075320 4.494010 5.399665 24 C 2.543380 6.138783 6.690628 4.927717 5.886090 25 C 3.989075 7.167214 7.754836 6.383596 7.345575 26 C 4.701286 8.065900 9.090361 7.343417 8.292120 27 C 6.077430 9.150405 10.142793 8.678897 9.634442 28 C 6.764092 9.429958 10.036846 9.153033 10.117101 29 C 6.301642 8.686010 8.853551 8.413896 9.368663 30 C 4.985229 7.535667 7.631958 7.028704 7.982165 31 C 8.197724 10.693157 11.302278 10.584106 11.548453 32 H 7.360160 6.738795 5.279016 4.630374 3.695609 33 H 7.417539 7.312020 2.681674 4.964230 4.653039 34 H 2.934858 2.588890 4.472310 2.436837 2.758633 35 H 6.173374 2.683125 4.499248 6.012230 6.312845 36 H 3.746029 5.608855 3.088047 3.329355 4.065822 37 H 2.444981 6.542021 8.104421 5.261906 6.109626 38 H 4.422631 8.091956 9.417749 7.191927 8.108443 39 H 6.775680 9.925316 11.156955 9.470549 10.413559 40 H 7.129387 9.154494 9.004799 9.037176 9.974844 41 H 4.921695 7.098709 6.709283 6.585211 7.511238 42 H 5.273814 6.513183 2.260241 3.356491 3.552831 43 H 4.718869 6.960419 3.799044 2.588041 2.717697 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350430 0.000000 9 N 8.185070 6.616549 6.142318 0.000000 10 N 15.685355 14.231589 13.667636 7.617409 0.000000 11 C 1.355086 1.320916 2.088249 7.815391 15.418369 12 C 1.321871 2.198725 1.341240 7.191559 14.597078 13 C 3.609427 2.431938 1.454779 4.897542 12.343191 14 C 4.488326 2.867601 2.438337 3.775516 11.377347 15 C 4.920696 3.702424 3.267601 3.605451 10.987169 16 C 5.561548 4.195139 4.197728 4.017257 11.127025 17 C 6.137008 5.131178 5.121684 4.814057 11.366319 18 C 6.382966 5.788894 5.479120 5.081110 11.230645 19 C 5.594164 5.257271 4.679313 5.042604 11.460154 20 C 4.696068 4.176187 3.468317 4.537817 11.505024 21 C 5.778294 4.326971 3.755866 2.409768 9.955304 22 C 7.086851 5.391570 5.042477 1.300381 8.874982 23 C 9.194617 7.252157 7.177537 2.308082 7.765974 24 C 9.303395 7.563159 7.249568 1.377761 6.863451 25 C 10.631007 8.975577 8.576609 2.459708 5.388453 26 C 11.808592 10.034590 9.740144 3.741291 4.831500 27 C 13.043606 11.336911 10.975901 4.879888 3.508954 28 C 13.216998 11.684061 11.179754 5.072738 2.596024 29 C 12.186430 10.799162 10.191827 4.226269 3.509488 30 C 10.858129 9.424813 8.850858 2.840436 4.832999 31 C 14.578862 13.092910 12.552503 6.477326 1.157949 32 H 2.151439 2.100884 3.128870 8.570234 16.176761 33 H 2.152619 3.226326 2.129032 7.332862 14.510774 34 H 5.896206 4.207633 4.476574 4.108949 11.209515 35 H 7.424173 6.873095 6.558872 5.486135 10.942487 36 H 6.020600 4.873104 4.030344 2.567515 9.719350 37 H 10.054173 8.029581 8.069869 3.351360 7.730131 38 H 11.847994 9.945547 9.786035 4.095830 5.635114 39 H 13.955077 12.176401 11.879907 5.845401 3.488078 40 H 12.507356 11.277456 10.570560 4.860673 3.489045 41 H 10.080372 8.798075 8.124281 2.466788 5.651412 42 H 3.931688 3.305275 2.069823 4.942964 12.127883 43 H 4.146700 2.794024 2.086122 5.117250 12.439620 11 12 13 14 15 11 C 0.000000 12 C 2.092593 0.000000 13 C 3.481396 2.537503 0.000000 14 C 4.060379 3.622119 1.516442 0.000000 15 C 4.639567 4.124010 2.681373 1.558978 0.000000 16 C 5.038896 5.058939 3.891799 2.586690 1.482521 17 C 5.741024 5.744820 4.982674 3.820429 2.455131 18 C 6.290661 5.863802 5.295756 4.364616 2.818146 19 C 5.728179 4.914954 4.479233 3.863542 2.420387 20 C 4.797725 3.855401 3.152169 2.664901 1.472725 21 C 5.476488 4.791352 2.596613 1.470540 1.576498 22 C 6.613595 6.176335 3.880156 2.616506 2.672592 23 C 8.507803 8.406013 6.081574 4.784516 4.870059 24 C 8.800154 8.378478 6.033405 4.829402 4.727093 25 C 10.200033 9.648555 7.311295 6.184448 5.969978 26 C 11.284418 10.870016 8.488976 7.328761 7.190652 27 C 12.577281 12.062432 9.693873 8.580495 8.369474 28 C 12.886569 12.165961 9.871613 8.846078 8.513300 29 C 11.959493 11.097383 8.888262 7.934203 7.521128 30 C 10.593844 9.792741 7.560020 6.563209 6.186558 31 C 14.286210 13.505090 11.233807 10.244270 9.875951 32 H 1.080321 3.136817 4.463655 4.876400 5.404388 33 H 3.152181 1.080358 2.873082 4.069467 4.440996 34 H 5.143163 5.496505 4.171193 2.767092 2.224958 35 H 7.355633 6.912072 6.324329 5.354474 3.798216 36 H 5.945225 4.882839 2.758701 2.182527 2.210376 37 H 9.280290 9.329210 7.024293 5.723890 5.842378 38 H 11.211054 10.983525 8.586050 7.380663 7.361950 39 H 13.430240 13.002543 10.608887 9.474821 9.309618 40 H 12.390262 11.378809 9.275728 8.418282 7.923394 41 H 9.917764 8.981368 6.849111 5.938987 5.478772 42 H 4.144752 2.665345 1.087123 2.177081 2.908146 43 H 3.900264 3.168007 1.093400 2.117566 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346434 0.000000 18 C 2.416465 1.453962 0.000000 19 C 2.755316 2.366584 1.344979 0.000000 20 C 2.442959 2.734733 2.359850 1.331719 0.000000 21 C 2.636095 3.732628 4.058228 3.631784 2.650236 22 C 3.090797 4.137316 4.655357 4.585744 3.876528 23 C 4.717308 5.573248 6.314639 6.618029 6.136130 24 C 4.828348 5.572119 6.005367 6.185081 5.775187 25 C 6.087107 6.657015 6.902161 7.105830 6.843741 26 C 7.162934 7.720572 8.079742 8.393280 8.150274 27 C 8.370703 8.825339 9.051692 9.365714 9.214174 28 C 8.646584 9.002942 9.003498 9.226733 9.159909 29 C 7.790511 8.120905 7.973671 8.082208 8.028675 30 C 6.477274 6.906700 6.855198 6.938354 6.787286 31 C 10.013388 10.298301 10.215725 10.443230 10.444322 32 H 5.561149 6.184672 6.860802 6.453615 5.634433 33 H 5.549178 6.153438 6.028702 4.910556 3.897435 34 H 1.082964 2.109905 3.401140 3.837980 3.432856 35 H 3.303330 2.191874 1.088474 2.162040 3.331267 36 H 3.478290 4.388273 4.375728 3.700074 2.727552 37 H 5.537135 6.335494 7.166592 7.576986 7.139971 38 H 7.215651 7.847275 8.389722 8.767601 8.461596 39 H 9.235031 9.690754 9.989308 10.361425 10.210557 40 H 8.286076 8.528630 8.200280 8.225951 8.248158 41 H 5.925015 6.329493 6.127020 6.073919 5.923646 42 H 4.313669 5.252709 5.269977 4.253007 2.952576 43 H 4.671884 5.866791 6.283200 5.520788 4.195068 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424022 0.000000 24 C 3.613503 2.216790 1.368131 0.000000 25 C 4.865410 3.587578 2.539603 1.475132 0.000000 26 C 6.098622 4.722045 3.021740 2.507079 1.401264 27 C 7.283853 5.974238 4.405095 3.778343 2.422012 28 C 7.450533 6.306124 5.207198 4.267446 2.792429 29 C 6.489413 5.518438 4.953953 3.764837 2.422048 30 C 5.127737 4.132248 3.772885 2.485695 1.400650 31 C 8.831539 7.726901 6.621064 5.705509 4.230504 32 H 6.302913 7.329203 9.053110 9.467216 10.897081 33 H 5.004390 6.455936 8.790454 8.600218 9.774278 34 H 2.961726 3.061186 4.264157 4.677285 6.023764 35 H 4.871050 5.274405 6.687660 6.291446 7.003170 36 H 1.085495 2.131793 4.486837 3.912324 4.945771 37 H 4.931673 3.482993 1.080118 2.212502 2.944767 38 H 6.293817 4.840707 2.721589 2.734501 2.162377 39 H 8.228629 6.868895 5.067116 4.654257 3.406318 40 H 6.951846 6.156572 5.897176 4.634957 3.406514 41 H 4.471714 3.734300 4.039978 2.676529 2.147025 42 H 2.751400 4.143535 6.477892 6.199792 7.344972 43 H 3.084932 4.113281 6.090406 6.132864 7.408646 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790263 2.427789 1.398974 0.000000 30 C 2.415876 2.790769 2.407897 1.386856 0.000000 31 C 3.721764 2.455600 1.438075 2.455692 3.722905 32 H 11.919747 13.240219 13.622327 12.748755 11.372885 33 H 11.053126 12.175973 12.160700 11.019317 9.770245 34 H 6.953275 8.232165 8.680480 7.967948 6.638266 35 H 8.128564 8.984399 8.856049 7.845200 6.853426 36 H 6.264956 7.329772 7.313128 6.227962 4.937274 37 H 2.911336 4.245374 5.282055 5.311264 4.313294 38 H 1.084557 2.133321 3.385867 3.874731 3.403820 39 H 2.149154 1.084071 2.156510 3.408436 3.874813 40 H 3.874469 3.408587 2.155320 1.084230 2.150386 41 H 3.394211 3.874133 3.393863 2.147683 1.083428 42 H 8.604350 9.719708 9.744422 8.660313 7.392450 43 H 8.499595 9.715671 9.968807 9.065296 7.751072 31 32 33 34 35 31 C 0.000000 32 H 15.035596 0.000000 33 H 13.451346 4.168233 0.000000 34 H 10.077235 5.535093 6.123611 0.000000 35 H 9.982334 7.894409 7.019787 4.186020 0.000000 36 H 8.632470 6.869202 4.860580 3.972655 5.117548 37 H 6.624283 9.746868 9.768092 4.956049 7.481301 38 H 4.586827 11.772935 11.263962 6.845400 8.501956 39 H 2.673777 14.053721 13.154531 9.015713 9.904803 40 H 2.673984 13.224155 11.203595 8.584066 8.006687 41 H 4.600513 10.744637 8.888705 6.237742 6.164292 42 H 11.052908 5.194033 2.567926 4.798256 6.240316 43 H 11.330596 4.807538 3.518173 4.757831 7.295982 36 37 38 39 40 36 H 0.000000 37 H 5.560009 0.000000 38 H 6.614189 2.249188 0.000000 39 H 8.328811 4.697419 2.460376 0.000000 40 H 6.550643 6.333390 4.958906 4.301269 0.000000 41 H 4.134898 4.787063 4.295933 4.958192 2.483074 42 H 2.486743 7.484868 8.832260 10.686515 8.928493 43 H 3.237854 6.969147 8.526930 10.582927 9.506714 41 42 43 41 H 0.000000 42 H 6.577445 0.000000 43 H 7.127112 1.780558 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): 0.3272182 0.0637438 0.0618388 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 2865.8985535323 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000148 0.000113 -0.000075 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1935. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3319 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1935. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3008 2932. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000426 -0.000000673 -0.000000818 2 9 0.000000292 0.000001722 0.000000426 3 9 0.000000158 0.000001781 0.000000737 4 8 0.000000160 0.000001649 -0.000001786 5 1 -0.000000086 0.000001155 -0.000000927 6 7 -0.000000160 0.000003219 -0.000000131 7 7 -0.000000155 0.000002153 -0.000001481 8 7 -0.000000314 0.000002580 0.000000737 9 7 -0.000000073 -0.000001140 -0.000000369 10 7 0.000000572 -0.000003869 0.000000802 11 6 -0.000000804 0.000001612 -0.000000274 12 6 0.000000090 0.000001417 -0.000000554 13 6 -0.000000133 0.000001084 -0.000000607 14 6 -0.000000722 -0.000000148 -0.000000313 15 6 0.000001113 0.000001015 -0.000000081 16 6 -0.000000501 0.000001486 0.000000151 17 6 -0.000000839 0.000000544 0.000000437 18 6 0.000000637 0.000001016 0.000001275 19 6 0.000000140 0.000002225 0.000000858 20 6 -0.000001339 0.000000538 0.000001144 21 6 -0.000000068 0.000000662 -0.000000398 22 6 0.000000230 0.000000298 0.000000342 23 6 0.000000436 -0.000000499 -0.000001523 24 6 -0.000000076 -0.000001086 0.000000339 25 6 0.000000235 -0.000001734 -0.000000161 26 6 0.000000551 -0.000001863 -0.000000998 27 6 0.000000274 -0.000002508 0.000000061 28 6 0.000000422 -0.000003031 0.000000219 29 6 0.000000393 -0.000002387 0.000000652 30 6 0.000000094 -0.000002412 0.000000446 31 6 0.000000091 -0.000003393 0.000001562 32 1 -0.000000353 0.000003019 -0.000001216 33 1 -0.000000358 0.000002160 0.000000543 34 1 -0.000000123 0.000000942 -0.000000457 35 1 -0.000000208 0.000001133 0.000001448 36 1 -0.000000050 0.000000121 0.000000616 37 1 0.000000022 -0.000001047 -0.000001051 38 1 0.000000142 -0.000002115 -0.000000848 39 1 0.000000268 -0.000003042 -0.000000341 40 1 0.000000346 -0.000002528 0.000001395 41 1 0.000000277 -0.000001541 0.000000719 42 1 -0.000000193 0.000000835 0.000000257 43 1 0.000000038 0.000000648 -0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003869 RMS 0.000001214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000666 RMS 0.000000206 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 132 164 174 179 193 DE= 3.05D-11 DEPred=-6.71D-11 R=-4.54D-01 Trust test=-4.54D-01 RLast= 4.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02558 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-3.82048034D-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: 0.46033 0.53967 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 0.00000 -0.00000 0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 -0.00000 0.00000 -0.00000 2.80156 R24 2.78305 0.00000 -0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51658 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 -0.00000 0.00000 -0.00000 3.14088 D111 -3.13958 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000411 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-7.295247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618136 5.312582 7.284434 2 9 0 -1.113994 7.942145 3.832638 3 9 0 3.890606 9.618376 3.870330 4 8 0 3.106219 5.627725 4.901539 5 1 0 3.255424 5.388008 3.965257 6 7 0 5.272903 7.439835 0.955617 7 7 0 4.363223 6.039341 2.465087 8 7 0 4.956398 7.080641 3.087583 9 7 0 2.048755 7.544102 8.478211 10 7 0 -0.372961 9.400907 15.457645 11 6 0 4.576180 6.301047 1.187990 12 6 0 5.490163 7.904700 2.173830 13 6 0 4.935431 7.172727 4.539293 14 6 0 3.532502 6.929894 5.061229 15 6 0 2.417092 8.010124 4.922029 16 6 0 1.059377 7.519473 4.584775 17 6 0 0.115839 8.375090 4.148268 18 6 0 0.349416 9.805997 4.257577 19 6 0 1.638422 10.186033 4.202731 20 6 0 2.662359 9.349264 4.360364 21 6 0 3.065477 7.581998 6.293762 22 6 0 2.282576 6.923113 7.359870 23 6 0 0.985121 5.532049 8.862344 24 6 0 1.313424 6.768395 9.347574 25 6 0 0.950696 7.317982 10.667572 26 6 0 0.329393 6.523585 11.640432 27 6 0 -0.014638 7.054602 12.873225 28 6 0 0.265953 8.398121 13.149929 29 6 0 0.891153 9.200922 12.189843 30 6 0 1.229473 8.659373 10.958732 31 6 0 -0.087960 8.953651 14.428285 32 1 0 4.216024 5.648239 0.406182 33 1 0 6.011161 8.812939 2.439980 34 1 0 0.827466 6.468518 4.705285 35 1 0 -0.477368 10.443514 4.565434 36 1 0 3.693281 8.374082 6.689695 37 1 0 0.411235 4.748234 9.334515 38 1 0 0.117427 5.478741 11.441349 39 1 0 -0.494686 6.436544 13.623404 40 1 0 1.106676 10.240166 12.411377 41 1 0 1.713364 9.271429 10.207032 42 1 0 5.320199 8.149246 4.822490 43 1 0 5.578065 6.392545 4.956260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127771 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701803 5.062906 4.278841 0.977932 0.000000 6 N 7.611600 7.022964 3.892600 4.852686 4.163910 7 N 5.593728 5.957413 3.873960 2.772325 1.975338 8 N 5.646555 6.176322 2.861591 2.970616 2.555118 9 N 2.567143 5.634072 5.378438 4.193247 5.145051 10 N 9.353088 11.739587 12.348731 11.737673 12.702107 11 C 6.847899 6.485788 4.320837 4.050258 3.207997 12 C 6.915920 6.809401 2.893679 4.278808 3.812742 13 C 4.690458 6.138967 2.742329 2.421625 2.517372 14 C 3.350095 4.911620 2.962164 1.379442 1.911894 15 C 3.673694 3.695939 2.421526 2.480149 2.914396 16 C 3.531393 2.338355 3.596066 2.805104 3.122430 17 C 4.633723 1.341475 3.983952 4.130109 4.337412 18 C 5.564378 2.407507 3.567238 5.047040 5.296127 19 C 5.766093 3.570406 2.346286 4.839517 5.068740 20 C 5.092680 4.064397 1.349498 3.786783 4.024845 21 C 2.868184 4.863622 3.271192 2.399817 3.204934 22 C 1.743842 5.001647 4.693303 2.898242 3.850504 23 C 1.714256 5.959260 7.075317 4.494017 5.399675 24 C 2.543381 6.138775 6.690625 4.927724 5.886100 25 C 3.989076 7.167206 7.754829 6.383603 7.345584 26 C 4.701287 8.065812 9.090349 7.343433 8.292135 27 C 6.077431 9.150330 10.142780 8.678912 9.634456 28 C 6.764095 9.429957 10.036836 9.153040 10.117111 29 C 6.301645 8.686082 8.853546 8.413895 9.368667 30 C 4.985232 7.535746 7.631956 7.028702 7.982168 31 C 8.197729 10.693158 11.302268 10.584113 11.548463 32 H 7.360166 6.738820 5.279035 4.630369 3.695603 33 H 7.417541 7.312019 2.681675 4.964226 4.653032 34 H 2.934852 2.588891 4.472313 2.436835 2.758645 35 H 6.173376 2.683120 4.499247 6.012228 6.312852 36 H 3.746029 5.608854 3.088045 3.329357 4.065824 37 H 2.444980 6.542020 8.104420 5.261912 6.109636 38 H 4.422632 8.091801 9.417738 7.191953 8.108466 39 H 6.775681 9.925194 11.156939 9.470567 10.413576 40 H 7.129391 9.154618 9.004797 9.037170 9.974843 41 H 4.921698 7.098862 6.709288 6.585201 7.511235 42 H 5.273814 6.513182 2.260240 3.356489 3.552827 43 H 4.718872 6.960420 3.799046 2.588042 2.717690 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616550 6.142317 0.000000 10 N 15.685356 14.231589 13.667631 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815394 15.418372 12 C 1.321871 2.198724 1.341240 7.191561 14.597075 13 C 3.609427 2.431937 1.454778 4.897540 12.343186 14 C 4.488328 2.867601 2.438336 3.775517 11.377346 15 C 4.920702 3.702428 3.267599 3.605452 10.987169 16 C 5.561558 4.195148 4.197729 4.017253 11.127025 17 C 6.137021 5.131188 5.121685 4.814054 11.366321 18 C 6.382976 5.788900 5.479118 5.081110 11.230648 19 C 5.594176 5.257281 4.679314 5.042609 11.460156 20 C 4.696079 4.176194 3.468318 4.537817 11.505020 21 C 5.778298 4.326971 3.755864 2.409768 9.955303 22 C 7.086855 5.391572 5.042477 1.300380 8.874982 23 C 9.194621 7.252159 7.177537 2.308080 7.765980 24 C 9.303399 7.563162 7.249568 1.377761 6.863453 25 C 10.631010 8.975579 8.576608 2.459708 5.388455 26 C 11.808601 10.034601 9.740159 3.741296 4.831501 27 C 13.043614 11.336920 10.975913 4.879892 3.508955 28 C 13.217000 11.684062 11.179751 5.072738 2.596025 29 C 12.186427 10.799155 10.191808 4.226264 3.509488 30 C 10.858126 9.424805 8.850838 2.840428 4.833000 31 C 14.578864 13.092912 12.552499 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570239 16.176768 33 H 2.152619 3.226325 2.129031 7.332861 14.510766 34 H 5.896217 4.207642 4.476576 4.108942 11.209513 35 H 7.424183 6.873102 6.558870 5.486138 10.942495 36 H 6.020604 4.873105 4.030343 2.567513 9.719344 37 H 10.054176 8.029583 8.069868 3.351359 7.730139 38 H 11.848012 9.945569 9.786068 4.095843 5.635114 39 H 13.955089 12.176416 11.879928 5.845407 3.488080 40 H 12.507347 11.277442 10.570529 4.860665 3.489044 41 H 10.080363 8.798059 8.124245 2.466772 5.651412 42 H 3.931692 3.305276 2.069823 4.942959 12.127871 43 H 4.146696 2.794018 2.086121 5.117251 12.439616 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060381 3.622120 1.516442 0.000000 15 C 4.639575 4.124012 2.681372 1.558978 0.000000 16 C 5.038910 5.058944 3.891799 2.586688 1.482521 17 C 5.741039 5.744826 4.982674 3.820428 2.455131 18 C 6.290673 5.863805 5.295754 4.364615 2.818145 19 C 5.728193 4.914959 4.479236 3.863547 2.420391 20 C 4.797738 3.855408 3.152171 2.664903 1.472724 21 C 5.476491 4.791354 2.596611 1.470540 1.576499 22 C 6.613598 6.176337 3.880155 2.616507 2.672594 23 C 8.507806 8.406015 6.081574 4.784516 4.870059 24 C 8.800159 8.378481 6.033406 4.829404 4.727095 25 C 10.200037 9.648557 7.311294 6.184449 5.969978 26 C 11.284425 10.870031 8.489002 7.328772 7.190635 27 C 12.577288 12.062444 9.693893 8.580503 8.369460 28 C 12.886573 12.165960 9.871610 8.846078 8.513300 29 C 11.959493 11.097369 8.888233 7.934194 7.521145 30 C 10.593844 9.792727 7.559989 6.563199 6.186578 31 C 14.286214 13.505089 11.233803 10.244270 9.875952 32 H 1.080321 3.136817 4.463655 4.876402 5.404399 33 H 3.152182 1.080358 2.873083 4.069466 4.440992 34 H 5.143176 5.496510 4.171192 2.767089 2.224958 35 H 7.355645 6.912075 6.324329 5.354475 3.798216 36 H 5.945229 4.882842 2.758699 2.182529 2.210378 37 H 9.280294 9.329212 7.024292 5.723890 5.842381 38 H 11.211067 10.983555 8.586101 7.380685 7.361922 39 H 13.430248 13.002563 10.608922 9.474834 9.309594 40 H 12.390259 11.378784 9.275681 8.418266 7.923422 41 H 9.917761 8.981341 6.849053 5.938967 5.478812 42 H 4.144755 2.665350 1.087123 2.177080 2.908143 43 H 3.900257 3.168006 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442959 2.734733 2.359847 1.331720 0.000000 21 C 2.636092 3.732627 4.058228 3.631790 2.650238 22 C 3.090794 4.137314 4.655357 4.585750 3.876529 23 C 4.717304 5.573243 6.314636 6.618033 6.136129 24 C 4.828344 5.572115 6.005365 6.185085 5.775186 25 C 6.087103 6.657010 6.902159 7.105832 6.843739 26 C 7.162888 7.720505 8.079677 8.393240 8.150250 27 C 8.370664 8.825282 9.051636 9.365679 9.214151 28 C 8.646583 9.002943 9.003500 9.226736 9.159906 29 C 7.790547 8.120964 7.973735 8.082253 8.028693 30 C 6.477317 6.906767 6.855270 6.938406 6.787309 31 C 10.013388 10.298302 10.215728 10.443233 10.444319 32 H 5.561166 6.184693 6.860819 6.453633 5.634448 33 H 5.549177 6.153436 6.028696 4.910552 3.897434 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388273 4.375730 3.700081 2.727556 37 H 5.537136 6.335495 7.166595 7.576994 7.139972 38 H 7.215570 7.847157 8.389610 8.767532 8.461559 39 H 9.234969 9.690661 9.989217 10.361366 10.210523 40 H 8.286139 8.528730 8.200390 8.226029 8.248192 41 H 5.925100 6.329623 6.127163 6.074022 5.923696 42 H 4.313668 5.252708 5.269975 4.253009 2.952578 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098629 4.722050 3.021737 2.507079 1.401264 27 C 7.283859 5.974242 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489405 5.518434 4.953959 3.764837 2.422049 30 C 5.127728 4.132243 3.772891 2.485695 1.400650 31 C 8.831539 7.726902 6.621070 5.705511 4.230506 32 H 6.302917 7.329208 9.053115 9.467223 10.897088 33 H 5.004388 6.455936 8.790454 8.600218 9.774276 34 H 2.961721 3.061180 4.264149 4.677278 6.023756 35 H 4.871052 5.274408 6.687660 6.291446 7.003171 36 H 1.085495 2.131792 4.486835 3.912323 4.945768 37 H 4.931673 3.482993 1.080118 2.212501 2.944769 38 H 6.293834 4.840718 2.721581 2.734504 2.162378 39 H 8.228638 6.868901 5.067114 4.654258 3.406319 40 H 6.951833 6.156566 5.897184 4.634957 3.406515 41 H 4.471697 3.734289 4.039986 2.676528 2.147024 42 H 2.751396 4.143532 6.477889 6.199789 7.344967 43 H 3.084932 4.113282 6.090408 6.132867 7.408647 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919752 13.240223 13.622334 12.748764 11.372894 33 H 11.053142 12.175985 12.160695 11.019294 9.770223 34 H 6.953228 8.232125 8.680477 7.967980 6.638303 35 H 8.128487 8.984333 8.856055 7.845285 6.853519 36 H 6.264972 7.329784 7.313124 6.227938 4.937248 37 H 2.911326 4.245371 5.282061 5.311276 4.313305 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604374 9.719726 9.744413 8.660275 7.392410 43 H 8.499640 9.715708 9.968805 9.065255 7.751027 31 32 33 34 35 31 C 0.000000 32 H 15.035604 0.000000 33 H 13.451340 4.168234 0.000000 34 H 10.077233 5.535112 6.123611 0.000000 35 H 9.982343 7.894426 7.019782 4.186019 0.000000 36 H 8.632466 6.869208 4.860580 3.972651 5.117553 37 H 6.624290 9.746874 9.768091 4.956046 7.481307 38 H 4.586826 11.772940 11.263997 6.845318 8.501821 39 H 2.673777 14.053724 13.154554 9.015651 9.904692 40 H 2.673985 13.224165 11.203558 8.584122 8.006832 41 H 4.600514 10.744648 8.888665 6.237816 6.164472 42 H 11.052898 5.194036 2.567931 4.798253 6.240315 43 H 11.330594 4.807531 3.518174 4.757830 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614224 2.249158 0.000000 39 H 8.328832 4.697410 2.460373 0.000000 40 H 6.550606 6.333406 4.958905 4.301268 0.000000 41 H 4.134847 4.787078 4.295933 4.958191 2.483075 42 H 2.486739 7.484863 8.832312 10.686549 8.928434 43 H 3.237854 6.969146 8.527015 10.582987 9.506643 41 42 43 41 H 0.000000 42 H 6.577374 0.000000 43 H 7.127025 1.780559 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): 0.3272175 0.0637438 0.0618389 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 2865.8979863174 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000084 -0.000063 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2239 183. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2488 1745. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 5 cycles NFock= 5 Conv=0.17D-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 -0.000000225 -0.000001003 2 9 -0.000000076 0.000001547 0.000000347 3 9 0.000000036 0.000001447 0.000000799 4 8 -0.000000127 0.000001033 -0.000001004 5 1 -0.000000160 0.000001318 -0.000001067 6 7 -0.000000262 0.000002778 -0.000000235 7 7 -0.000000251 0.000001994 -0.000000890 8 7 -0.000000223 0.000001764 -0.000000293 9 7 0.000000113 -0.000000747 -0.000000042 10 7 0.000000493 -0.000003914 0.000000944 11 6 -0.000000364 0.000002511 -0.000000597 12 6 -0.000000233 0.000002105 -0.000000122 13 6 -0.000000136 0.000001052 -0.000000372 14 6 -0.000000225 0.000000623 -0.000000392 15 6 0.000000070 0.000000984 0.000000191 16 6 -0.000000153 0.000001132 0.000000044 17 6 -0.000000213 0.000001225 0.000000460 18 6 -0.000000008 0.000001265 0.000001134 19 6 -0.000000096 0.000001380 0.000001208 20 6 -0.000000367 0.000001046 0.000000881 21 6 -0.000000010 0.000000301 -0.000000181 22 6 -0.000000023 -0.000000138 -0.000000208 23 6 0.000000073 -0.000000907 -0.000000980 24 6 0.000000098 -0.000001093 -0.000000310 25 6 0.000000176 -0.000001749 -0.000000044 26 6 0.000000218 -0.000002140 -0.000000474 27 6 0.000000281 -0.000002760 -0.000000136 28 6 0.000000341 -0.000002856 0.000000471 29 6 0.000000345 -0.000002398 0.000000758 30 6 0.000000256 -0.000001880 0.000000541 31 6 0.000000377 -0.000003433 0.000000868 32 1 -0.000000369 0.000002978 -0.000001020 33 1 -0.000000206 0.000002015 0.000000385 34 1 -0.000000126 0.000001060 -0.000000448 35 1 -0.000000075 0.000001133 0.000001446 36 1 0.000000014 0.000000060 0.000000333 37 1 0.000000071 -0.000001073 -0.000001215 38 1 0.000000191 -0.000002054 -0.000000864 39 1 0.000000326 -0.000003066 -0.000000379 40 1 0.000000334 -0.000002522 0.000001296 41 1 0.000000196 -0.000001525 0.000000796 42 1 -0.000000101 0.000000897 0.000000113 43 1 -0.000000120 0.000000832 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003914 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000030 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 194 DE= 1.46D-11 DEPred=-7.30D-11 R=-1.99D-01 Trust test=-1.99D-01 RLast= 2.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.13438764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.04952579D-04 Quartic linear search produced a step of -0.73991. Iteration 1 RMS(Cart)= 0.00014596 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 3.29538 0.00000 -0.00000 0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 0.00000 2.60677 R7 2.56074 0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 0.00000 2.49797 R9 2.55194 0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 -0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 -0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 0.00000 -0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 0.00000 0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 -0.00000 0.00000 0.00000 2.51659 R32 2.79248 0.00000 -0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 0.00000 -0.00000 0.00000 -0.00000 2.05129 R34 2.58539 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09725 A7 2.27402 0.00000 -0.00000 0.00000 0.00000 2.27402 A8 1.94955 0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99894 0.00000 0.00000 -0.00000 -0.00000 1.99894 A10 2.15931 -0.00000 0.00000 -0.00000 -0.00000 2.15931 A11 2.12493 0.00000 -0.00000 0.00000 0.00000 2.12493 A12 1.92450 -0.00000 -0.00000 0.00000 -0.00000 1.92450 A13 2.21673 0.00000 -0.00000 0.00000 0.00000 2.21673 A14 2.14194 -0.00000 0.00000 -0.00000 0.00000 2.14195 A15 1.92480 0.00000 0.00000 -0.00000 -0.00000 1.92480 A16 1.88779 0.00000 -0.00000 0.00000 0.00000 1.88779 A17 1.90383 -0.00000 0.00000 -0.00000 -0.00000 1.90383 A18 1.96234 -0.00000 0.00000 -0.00000 0.00000 1.96234 A19 1.87363 0.00000 -0.00000 0.00000 -0.00000 1.87363 A20 1.91090 0.00000 -0.00000 0.00000 -0.00000 1.91090 A21 1.97927 -0.00000 -0.00000 0.00000 0.00000 1.97927 A22 2.00717 0.00000 -0.00000 -0.00000 -0.00000 2.00717 A23 2.00148 0.00000 -0.00000 0.00000 -0.00000 2.00148 A24 2.11792 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 -0.04122 D40 -2.56092 0.00000 -0.00000 -0.00000 -0.00001 -2.56093 D41 2.45235 0.00000 -0.00000 -0.00000 -0.00001 2.45235 D42 -0.06735 0.00000 -0.00000 -0.00000 -0.00001 -0.06736 D43 0.07413 0.00000 -0.00000 0.00001 0.00001 0.07414 D44 2.66745 -0.00000 -0.00000 0.00000 0.00000 2.66745 D45 -2.39449 0.00000 -0.00000 0.00001 0.00001 -2.39448 D46 0.19883 -0.00000 0.00000 0.00000 0.00000 0.19884 D47 -2.87590 -0.00000 -0.00000 0.00000 0.00000 -2.87590 D48 0.28044 -0.00000 0.00000 -0.00000 -0.00000 0.28043 D49 -0.28707 0.00000 -0.00000 0.00001 0.00000 -0.28707 D50 2.86927 0.00000 -0.00000 0.00000 -0.00000 2.86927 D51 2.29126 0.00000 -0.00000 0.00000 0.00000 2.29126 D52 -0.83559 0.00000 -0.00000 -0.00000 -0.00000 -0.83559 D53 0.07328 -0.00000 0.00001 -0.00001 -0.00000 0.07328 D54 3.07234 -0.00000 0.00000 -0.00000 -0.00000 3.07234 D55 -2.47345 -0.00000 0.00001 -0.00001 -0.00000 -2.47346 D56 0.52560 -0.00000 0.00000 -0.00001 -0.00000 0.52560 D57 1.24221 -0.00000 0.00000 -0.00001 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D94 -0.00504 0.00000 -0.00000 -0.00001 -0.00001 -0.00505 D95 -0.00549 0.00000 -0.00000 -0.00001 -0.00001 -0.00550 D96 3.13748 0.00000 -0.00000 -0.00001 -0.00001 3.13747 D97 -0.00358 0.00000 -0.00000 -0.00001 -0.00001 -0.00359 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12956 -0.00000 -0.00001 -0.00002 -0.00003 3.12953 D100 -0.00786 -0.00000 -0.00000 -0.00001 -0.00002 -0.00788 D101 -0.00133 0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D103 3.13611 -0.00000 -0.00000 -0.00001 -0.00001 3.13610 D104 -0.00315 -0.00000 -0.00000 -0.00000 -0.00001 -0.00315 D105 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00278 D106 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13958 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000856 0.000006 NO RMS Displacement 0.000146 0.000004 NO Predicted change in Energy=-9.025593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.617982 5.312635 7.284383 2 9 0 -1.113971 7.942250 3.832540 3 9 0 3.890669 9.618364 3.870360 4 8 0 3.106159 5.627727 4.901531 5 1 0 3.255379 5.388006 3.965252 6 7 0 5.272958 7.439794 0.955654 7 7 0 4.363229 6.039311 2.465105 8 7 0 4.956410 7.080600 3.087614 9 7 0 2.048732 7.544103 8.478213 10 7 0 -0.372878 9.400853 15.457699 11 6 0 4.576212 6.301016 1.188012 12 6 0 5.490204 7.904653 2.173872 13 6 0 4.935418 7.172682 4.539323 14 6 0 3.532473 6.929885 5.061232 15 6 0 2.417091 8.010141 4.922012 16 6 0 1.059373 7.519523 4.584727 17 6 0 0.115865 8.375165 4.148201 18 6 0 0.349473 9.806066 4.257521 19 6 0 1.638490 10.186073 4.202707 20 6 0 2.662403 9.349278 4.360360 21 6 0 3.065441 7.581996 6.293757 22 6 0 2.282511 6.923128 7.359854 23 6 0 0.984988 5.532098 8.862302 24 6 0 1.313369 6.768411 9.347562 25 6 0 0.950680 7.317982 10.667576 26 6 0 0.329629 6.523506 11.640531 27 6 0 -0.014381 7.054510 12.873337 28 6 0 0.265988 8.398093 13.149958 29 6 0 0.890948 9.200970 12.189779 30 6 0 1.229245 8.659435 10.958656 31 6 0 -0.087898 8.953608 14.428328 32 1 0 4.216059 5.648217 0.406196 33 1 0 6.011212 8.812883 2.440033 34 1 0 0.827434 6.468573 4.705224 35 1 0 -0.477303 10.443601 4.565362 36 1 0 3.693257 8.374066 6.689702 37 1 0 0.411040 4.748315 9.334451 38 1 0 0.117861 5.478608 11.441517 39 1 0 -0.494233 6.436392 13.623592 40 1 0 1.106303 10.240262 12.411251 41 1 0 1.712951 9.271549 10.206884 42 1 0 5.320207 8.149190 4.822530 43 1 0 5.578023 6.392481 4.956300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127734 0.000000 3 F 5.946425 5.277993 0.000000 4 O 2.827001 4.930442 4.195706 0.000000 5 H 3.701807 5.062904 4.278846 0.977932 0.000000 6 N 7.611600 7.022948 3.892608 4.852684 4.163909 7 N 5.593736 5.957413 3.873974 2.772327 1.975341 8 N 5.646563 6.176316 2.861598 2.970616 2.555118 9 N 2.567143 5.634136 5.378438 4.193244 5.145052 10 N 9.353082 11.739721 12.348748 11.737668 12.702107 11 C 6.847902 6.485781 4.320851 4.050259 3.207998 12 C 6.915922 6.809385 2.893681 4.278806 3.812741 13 C 4.690471 6.138965 2.742330 2.421625 2.517371 14 C 3.350101 4.911619 2.962162 1.379442 1.911895 15 C 3.673678 3.695938 2.421526 2.480147 2.914397 16 C 3.531366 2.338355 3.596066 2.805101 3.122428 17 C 4.633690 1.341475 3.983953 4.130106 4.337411 18 C 5.564344 2.407507 3.567238 5.047037 5.296127 19 C 5.766068 3.570407 2.346286 4.839517 5.068744 20 C 5.092662 4.064397 1.349498 3.786783 4.024848 21 C 2.868184 4.863626 3.271185 2.399816 3.204934 22 C 1.743841 5.001664 4.693297 2.898242 3.850505 23 C 1.714256 5.959275 7.075312 4.494020 5.399679 24 C 2.543380 6.138838 6.690624 4.927722 5.886100 25 C 3.989074 7.167301 7.754834 6.383598 7.345583 26 C 4.701286 8.066073 9.090364 7.343410 8.292122 27 C 6.077429 9.150584 10.142798 8.678892 9.634445 28 C 6.764090 9.430077 10.036848 9.153034 10.117109 29 C 6.301639 8.686053 8.853547 8.413905 9.368675 30 C 4.985225 7.535684 7.631950 7.028714 7.982178 31 C 8.197723 10.693287 11.302283 10.584108 11.548462 32 H 7.360168 6.738816 5.279051 4.630371 3.695605 33 H 7.417542 7.311998 2.681667 4.964224 4.653030 34 H 2.934829 2.588891 4.472314 2.436831 2.758641 35 H 6.173339 2.683120 4.499247 6.012226 6.312852 36 H 3.746034 5.608858 3.088032 3.329356 4.065823 37 H 2.444983 6.542010 8.104411 5.261921 6.109645 38 H 4.422632 8.092185 9.417754 7.191911 8.108438 39 H 6.775681 9.925541 11.156964 9.470539 10.413560 40 H 7.129383 9.154494 9.004792 9.037190 9.974859 41 H 4.921690 7.098646 6.709268 6.585228 7.511255 42 H 5.273825 6.513183 2.260239 3.356490 3.552826 43 H 4.718895 6.960417 3.799046 2.588041 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251088 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185071 6.616552 6.142311 0.000000 10 N 15.685360 14.231591 13.667622 7.617411 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418380 12 C 1.321871 2.198724 1.341240 7.191553 14.597068 13 C 3.609427 2.431936 1.454778 4.897526 12.343164 14 C 4.488325 2.867604 2.438335 3.775514 11.377345 15 C 4.920698 3.702434 3.267599 3.605474 10.987206 16 C 5.561548 4.195151 4.197726 4.017296 11.127096 17 C 6.137008 5.131191 5.121681 4.814109 11.366426 18 C 6.382967 5.788906 5.479116 5.081161 11.230760 19 C 5.594172 5.257290 4.679315 5.042643 11.460236 20 C 4.696078 4.176204 3.468321 4.537836 11.505064 21 C 5.778295 4.326975 3.755864 2.409767 9.955305 22 C 7.086853 5.391575 5.042476 1.300380 8.874982 23 C 9.194621 7.252166 7.177539 2.308081 7.765972 24 C 9.303397 7.563164 7.249562 1.377761 6.863451 25 C 10.631009 8.975579 8.576599 2.459708 5.388453 26 C 11.808585 10.034582 9.740116 3.741282 4.831502 27 C 13.043602 11.336904 10.975874 4.879883 3.508955 28 C 13.217001 11.684063 11.179741 5.072739 2.596025 29 C 12.186440 10.799172 10.191829 4.226275 3.509488 30 C 10.858139 9.424824 8.850863 2.840444 4.833000 31 C 14.578866 13.092913 12.552490 6.477327 1.157949 32 H 2.151439 2.100885 3.128872 8.570247 16.176784 33 H 2.152620 3.226326 2.129031 7.332848 14.510753 34 H 5.896204 4.207641 4.476570 4.108987 11.209582 35 H 7.424173 6.873107 6.558869 5.486197 10.942634 36 H 6.020600 4.873106 4.030341 2.567503 9.719337 37 H 10.054180 8.029594 8.069877 3.351359 7.730123 38 H 11.847978 9.945527 9.785992 4.095816 5.635117 39 H 13.955069 12.176389 11.879871 5.845393 3.488080 40 H 12.507371 11.277473 10.570573 4.860683 3.489044 41 H 10.080388 8.798095 8.124302 2.466804 5.651412 42 H 3.931692 3.305276 2.069823 4.942943 12.127847 43 H 4.146697 2.794013 2.086120 5.117225 12.439570 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060381 3.622117 1.516442 0.000000 15 C 4.639576 4.124006 2.681373 1.558978 0.000000 16 C 5.038907 5.058934 3.891798 2.586688 1.482520 17 C 5.741036 5.744812 4.982673 3.820427 2.455131 18 C 6.290674 5.863793 5.295754 4.364614 2.818144 19 C 5.728199 4.914952 4.479238 3.863547 2.420392 20 C 4.797745 3.855403 3.152173 2.664902 1.472724 21 C 5.476493 4.791350 2.596612 1.470540 1.576499 22 C 6.613601 6.176333 3.880153 2.616508 2.672598 23 C 8.507811 8.406015 6.081576 4.784519 4.870061 24 C 8.800162 8.378474 6.033393 4.829401 4.727111 25 C 10.200041 9.648548 7.311275 6.184446 5.970004 26 C 11.284420 10.869993 8.488927 7.328747 7.190694 27 C 12.577285 12.062411 9.693826 8.580483 8.369519 28 C 12.886579 12.165952 9.871588 8.846075 8.513333 29 C 11.959506 11.097387 8.888261 7.934209 7.521145 30 C 10.593857 9.792747 7.560026 6.563217 6.186568 31 C 14.286222 13.505082 11.233781 10.244268 9.875988 32 H 1.080321 3.136818 4.463654 4.876404 5.404403 33 H 3.152183 1.080358 2.873084 4.069461 4.440982 34 H 5.143169 5.496498 4.171190 2.767089 2.224958 35 H 7.355645 6.912064 6.324330 5.354474 3.798216 36 H 5.945228 4.882836 2.758699 2.182528 2.210377 37 H 9.280302 9.329216 7.024301 5.723896 5.842376 38 H 11.211049 10.983488 8.585979 7.380638 7.362001 39 H 13.430241 13.002514 10.608825 9.474803 9.309671 40 H 12.390280 11.378823 9.275744 8.418295 7.923402 41 H 9.917781 8.981388 6.849145 5.939005 5.478762 42 H 4.144756 2.665350 1.087123 2.177080 2.908146 43 H 3.900254 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366589 1.344980 0.000000 20 C 2.442959 2.734732 2.359846 1.331720 0.000000 21 C 2.636096 3.732630 4.058229 3.631790 2.650235 22 C 3.090806 4.137327 4.655366 4.585755 3.876529 23 C 4.717313 5.573253 6.314640 6.618033 6.136127 24 C 4.828383 5.572165 6.005410 6.185114 5.775200 25 C 6.087158 6.657087 6.902232 7.105882 6.843765 26 C 7.163027 7.720709 8.079878 8.393375 8.150319 27 C 8.370797 8.825480 9.051836 9.365815 9.214222 28 C 8.646649 9.003038 9.003599 9.226805 9.159944 29 C 7.790537 8.120942 7.973710 8.082238 8.028689 30 C 6.477286 6.906716 6.855215 6.938368 6.787292 31 C 10.013457 10.298404 10.215835 10.443309 10.444361 32 H 5.561167 6.184693 6.860824 6.453642 5.634458 33 H 5.549162 6.153417 6.028678 4.910537 3.897422 34 H 1.082964 2.109904 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162040 3.331265 36 H 3.478292 4.388276 4.375731 3.700079 2.727551 37 H 5.537130 6.335484 7.166578 7.576980 7.139962 38 H 7.215771 7.847452 8.389894 8.767719 8.461652 39 H 9.235147 9.690928 9.989485 10.361548 10.210617 40 H 8.286079 8.528632 8.200282 8.225956 8.248160 41 H 5.924982 6.329441 6.126965 6.073882 5.923625 42 H 4.313669 5.252709 5.269978 4.253012 2.952581 43 H 4.671883 5.866790 6.283198 5.520794 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477717 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613502 2.216790 1.368130 0.000000 25 C 4.865409 3.587577 2.539601 1.475131 0.000000 26 C 6.098612 4.722039 3.021745 2.507077 1.401264 27 C 7.283846 5.974234 4.405097 3.778342 2.422012 28 C 7.450533 6.306124 5.207195 4.267445 2.792429 29 C 6.489420 5.518442 4.953945 3.764836 2.422048 30 C 5.127745 4.132252 3.772876 2.485694 1.400650 31 C 8.831541 7.726902 6.621062 5.705508 4.230505 32 H 6.302920 7.329213 9.053122 9.467231 10.897098 33 H 5.004382 6.455929 8.790450 8.600206 9.774261 34 H 2.961727 3.061197 4.264165 4.677321 6.023814 35 H 4.871055 5.274419 6.687664 6.291500 7.003260 36 H 1.085495 2.131790 4.486835 3.912315 4.945758 37 H 4.931674 3.482994 1.080119 2.212500 2.944762 38 H 6.293799 4.840695 2.721603 2.734498 2.162376 39 H 8.228618 6.868889 5.067122 4.654256 3.406318 40 H 6.951858 6.156579 5.897166 4.634956 3.406514 41 H 4.471731 3.734309 4.039966 2.676528 2.147025 42 H 2.751397 4.143529 6.477889 6.199775 7.344946 43 H 3.084932 4.113278 6.090409 6.132844 7.408612 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790263 2.427789 1.398974 0.000000 30 C 2.415876 2.790769 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919763 13.240237 13.622347 12.748775 11.372902 33 H 11.053091 12.175939 12.160680 11.019314 9.770245 34 H 6.953367 8.232256 8.680542 7.967973 6.638278 35 H 8.128734 8.984581 8.856178 7.845253 6.853450 36 H 6.264924 7.329744 7.313115 6.227966 4.937282 37 H 2.911346 4.245378 5.282046 5.311247 4.313277 38 H 1.084557 2.133322 3.385868 3.874731 3.403819 39 H 2.149154 1.084071 2.156510 3.408436 3.874813 40 H 3.874468 3.408587 2.155320 1.084230 2.150387 41 H 3.394211 3.874133 3.393864 2.147684 1.083428 42 H 8.604293 9.719652 9.744390 8.660308 7.392453 43 H 8.499516 9.715593 9.968763 9.065292 7.751079 31 32 33 34 35 31 C 0.000000 32 H 15.035619 0.000000 33 H 13.451326 4.168234 0.000000 34 H 10.077301 5.535107 6.123596 0.000000 35 H 9.982476 7.894430 7.019764 4.186019 0.000000 36 H 8.632458 6.869208 4.860573 3.972656 5.117556 37 H 6.624274 9.746883 9.768093 4.956048 7.481287 38 H 4.586829 11.772948 11.263911 6.845522 8.502170 39 H 2.673777 14.053740 13.154486 9.015826 9.905026 40 H 2.673984 13.224175 11.203604 8.584070 8.006694 41 H 4.600515 10.744653 8.888723 6.237714 6.164227 42 H 11.052875 5.194037 2.567931 4.798254 6.240319 43 H 11.330550 4.807527 3.518181 4.757828 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560010 0.000000 38 H 6.614142 2.249224 0.000000 39 H 8.328774 4.697430 2.460378 0.000000 40 H 6.550660 6.333369 4.958906 4.301268 0.000000 41 H 4.134931 4.787040 4.295932 4.958192 2.483075 42 H 2.486738 7.484871 8.832180 10.686443 8.928508 43 H 3.237855 6.969161 8.526815 10.582824 9.506735 41 42 43 41 H 0.000000 42 H 6.577480 0.000000 43 H 7.127163 1.780559 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): 0.3272159 0.0637436 0.0618387 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 2865.8967906272 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000273 0.000195 -0.000130 Rot= 1.000000 -0.000004 0.000001 0.000011 Ang= -0.00 deg. B after Tr= -0.000237 0.000165 -0.000110 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2267 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3328 325. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000102 -0.000000260 -0.000001045 2 9 -0.000000059 0.000001577 0.000000368 3 9 0.000000002 0.000001440 0.000000818 4 8 -0.000000052 0.000000977 -0.000000991 5 1 -0.000000171 0.000001379 -0.000001002 6 7 -0.000000198 0.000002887 -0.000000291 7 7 -0.000000275 0.000001905 -0.000000817 8 7 -0.000000338 0.000001736 -0.000000400 9 7 -0.000000026 -0.000000638 -0.000000056 10 7 0.000000477 -0.000003860 0.000001046 11 6 -0.000000287 0.000002717 -0.000000497 12 6 -0.000000227 0.000001978 -0.000000287 13 6 -0.000000058 0.000001071 -0.000000356 14 6 -0.000000355 0.000000204 -0.000000384 15 6 0.000000211 0.000001337 0.000000399 16 6 -0.000000191 0.000001083 0.000000034 17 6 -0.000000232 0.000001121 0.000000413 18 6 -0.000000007 0.000001494 0.000001141 19 6 -0.000000053 0.000001191 0.000001258 20 6 -0.000000426 0.000001104 0.000000756 21 6 0.000000030 0.000000356 -0.000000367 22 6 -0.000000066 -0.000000198 -0.000000184 23 6 0.000000201 -0.000000964 -0.000000911 24 6 0.000000076 -0.000001086 -0.000000351 25 6 0.000000235 -0.000001753 -0.000000093 26 6 0.000000070 -0.000002132 -0.000000449 27 6 0.000000311 -0.000002746 -0.000000074 28 6 0.000000340 -0.000002783 0.000000525 29 6 0.000000294 -0.000002416 0.000000784 30 6 0.000000377 -0.000001858 0.000000661 31 6 0.000000446 -0.000003596 0.000000595 32 1 -0.000000382 0.000002987 -0.000000972 33 1 -0.000000225 0.000001970 0.000000387 34 1 -0.000000144 0.000001099 -0.000000456 35 1 -0.000000088 0.000001102 0.000001440 36 1 0.000000007 0.000000041 0.000000378 37 1 0.000000117 -0.000001072 -0.000001219 38 1 0.000000169 -0.000002034 -0.000000869 39 1 0.000000335 -0.000003044 -0.000000404 40 1 0.000000340 -0.000002559 0.000001295 41 1 0.000000185 -0.000001530 0.000000799 42 1 -0.000000126 0.000000915 0.000000104 43 1 -0.000000133 0.000000856 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003860 RMS 0.000001153 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 0.000000054 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 195 DE= -9.78D-11 DEPred=-9.03D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.23578264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.00325 0.99675 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014660 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 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 0.00000 2.74913 R13 2.45736 0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 0.00000 0.00000 -0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 0.00000 0.00000 -0.00000 0.00000 2.80156 R24 2.78305 -0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 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-0.00000 -0.00003 0.01648 D91 0.00697 -0.00000 -0.00001 -0.00000 -0.00001 0.00695 D92 -3.12603 -0.00000 -0.00003 -0.00000 -0.00003 -3.12606 D93 3.13517 0.00000 0.00001 0.00000 0.00001 3.13518 D94 -0.00505 0.00000 0.00001 0.00000 0.00001 -0.00504 D95 -0.00550 0.00000 0.00001 0.00000 0.00001 -0.00549 D96 3.13747 0.00000 0.00001 0.00000 0.00001 3.13748 D97 -0.00359 0.00000 0.00001 0.00000 0.00001 -0.00358 D98 -3.14099 0.00000 -0.00000 0.00000 -0.00000 -3.14099 D99 3.12953 0.00000 0.00003 -0.00000 0.00003 3.12956 D100 -0.00788 0.00000 0.00002 0.00000 0.00002 -0.00786 D101 -0.00133 -0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D103 3.13610 0.00000 0.00001 -0.00000 0.00001 3.13611 D104 -0.00315 0.00000 0.00001 -0.00000 0.00001 -0.00315 D105 0.00278 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 0.00000 -0.00000 0.00000 -3.14116 D108 -0.00089 -0.00000 0.00000 -0.00000 0.00000 -0.00089 D109 0.00068 0.00000 -0.00000 0.00000 -0.00000 0.00068 D110 3.14088 0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13958 0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00062 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000855 0.000006 NO RMS Displacement 0.000147 0.000004 NO Predicted change in Energy=-7.294614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618119 5.312589 7.284428 2 9 0 -1.113996 7.942140 3.832619 3 9 0 3.890602 9.618380 3.870331 4 8 0 3.106217 5.627729 4.901539 5 1 0 3.255431 5.388008 3.965260 6 7 0 5.272911 7.439830 0.955623 7 7 0 4.363239 6.039333 2.465095 8 7 0 4.956401 7.080642 3.087589 9 7 0 2.048749 7.544105 8.478211 10 7 0 -0.372938 9.400898 15.457658 11 6 0 4.576198 6.301035 1.187998 12 6 0 5.490161 7.904703 2.173834 13 6 0 4.935428 7.172732 4.539298 14 6 0 3.532497 6.929898 5.061229 15 6 0 2.417086 8.010127 4.922024 16 6 0 1.059373 7.519472 4.584766 17 6 0 0.115836 8.375087 4.148253 18 6 0 0.349410 9.805995 4.257560 19 6 0 1.638416 10.186034 4.202720 20 6 0 2.662353 9.349266 4.360359 21 6 0 3.065468 7.582002 6.293759 22 6 0 2.282565 6.923118 7.359867 23 6 0 0.985107 5.532055 8.862339 24 6 0 1.313416 6.768398 9.347572 25 6 0 0.950694 7.317983 10.667573 26 6 0 0.329389 6.523585 11.640432 27 6 0 -0.014635 7.054600 12.873228 28 6 0 0.265964 8.398117 13.149936 29 6 0 0.891166 9.200917 12.189852 30 6 0 1.229481 8.659371 10.958738 31 6 0 -0.087942 8.953644 14.428296 32 1 0 4.216052 5.648221 0.406192 33 1 0 6.011149 8.812948 2.439983 34 1 0 0.827464 6.468517 4.705276 35 1 0 -0.477377 10.443511 4.565412 36 1 0 3.693270 8.374088 6.689694 37 1 0 0.411219 4.748241 9.334509 38 1 0 0.117416 5.478743 11.441345 39 1 0 -0.494685 6.436543 13.623406 40 1 0 1.106696 10.240159 12.411389 41 1 0 1.713373 9.271426 10.207038 42 1 0 5.320193 8.149253 4.822495 43 1 0 5.578062 6.392553 4.956270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127765 0.000000 3 F 5.946434 5.277992 0.000000 4 O 2.826996 4.930445 4.195706 0.000000 5 H 3.701805 5.062912 4.278844 0.977932 0.000000 6 N 7.611599 7.022962 3.892606 4.852683 4.163906 7 N 5.593730 5.957424 3.873971 2.772325 1.975337 8 N 5.646556 6.176323 2.861595 2.970615 2.555115 9 N 2.567143 5.634085 5.378438 4.193247 5.145053 10 N 9.353088 11.739619 12.348733 11.737673 12.702109 11 C 6.847899 6.485796 4.320848 4.050256 3.207994 12 C 6.915919 6.809395 2.893680 4.278805 3.812738 13 C 4.690460 6.138967 2.742330 2.421625 2.517370 14 C 3.350096 4.911620 2.962164 1.379442 1.911894 15 C 3.673692 3.695938 2.421526 2.480149 2.914400 16 C 3.531388 2.338355 3.596066 2.805104 3.122435 17 C 4.633718 1.341475 3.983953 4.130108 4.337417 18 C 5.564373 2.407507 3.567238 5.047039 5.296132 19 C 5.766090 3.570406 2.346286 4.839518 5.068746 20 C 5.092677 4.064397 1.349499 3.786784 4.024849 21 C 2.868184 4.863623 3.271190 2.399817 3.204935 22 C 1.743842 5.001650 4.693302 2.898243 3.850506 23 C 1.714255 5.959264 7.075316 4.494018 5.399677 24 C 2.543381 6.138787 6.690625 4.927725 5.886101 25 C 3.989076 7.167225 7.754830 6.383603 7.345585 26 C 4.701287 8.065829 9.090350 7.343433 8.292137 27 C 6.077431 9.150351 10.142781 8.678911 9.634458 28 C 6.764095 9.429984 10.036838 9.153040 10.117112 29 C 6.301645 8.686111 8.853548 8.413895 9.368668 30 C 4.985232 7.535772 7.631958 7.028701 7.982169 31 C 8.197729 10.693189 11.302270 10.584113 11.548464 32 H 7.360166 6.738834 5.279048 4.630368 3.695601 33 H 7.417539 7.312006 2.681667 4.964224 4.653028 34 H 2.934847 2.588891 4.472314 2.436834 2.758651 35 H 6.173371 2.683119 4.499247 6.012229 6.312857 36 H 3.746029 5.608855 3.088043 3.329357 4.065824 37 H 2.444980 6.542023 8.104419 5.261913 6.109639 38 H 4.422632 8.091811 9.417738 7.191953 8.108467 39 H 6.775681 9.925214 11.156940 9.470567 10.413578 40 H 7.129391 9.154652 9.004799 9.037170 9.974845 41 H 4.921698 7.098889 6.709289 6.585201 7.511237 42 H 5.273815 6.513181 2.260239 3.356489 3.552825 43 H 4.718876 6.960420 3.799046 2.588043 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616552 6.142315 0.000000 10 N 15.685357 14.231591 13.667627 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191559 14.597072 13 C 3.609427 2.431936 1.454778 4.897537 12.343178 14 C 4.488327 2.867604 2.438336 3.775516 11.377345 15 C 4.920702 3.702437 3.267601 3.605456 10.987177 16 C 5.561558 4.195158 4.197730 4.017261 11.127041 17 C 6.137020 5.131198 5.121686 4.814065 11.366346 18 C 6.382977 5.788911 5.479119 5.081121 11.230676 19 C 5.594178 5.257293 4.679316 5.042617 11.460175 20 C 4.696082 4.176205 3.468321 4.537821 11.505029 21 C 5.778297 4.326974 3.755864 2.409768 9.955303 22 C 7.086854 5.391574 5.042476 1.300380 8.874982 23 C 9.194620 7.252161 7.177536 2.308080 7.765981 24 C 9.303399 7.563164 7.249567 1.377761 6.863453 25 C 10.631010 8.975581 8.576606 2.459708 5.388455 26 C 11.808601 10.034602 9.740157 3.741296 4.831502 27 C 13.043614 11.336921 10.975910 4.879892 3.508956 28 C 13.217001 11.684064 11.179748 5.072738 2.596025 29 C 12.186427 10.799157 10.191805 4.226263 3.509488 30 C 10.858127 9.424808 8.850836 2.840428 4.833000 31 C 14.578864 13.092914 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176775 33 H 2.152620 3.226325 2.129031 7.332856 14.510759 34 H 5.896215 4.207650 4.476576 4.108949 11.209529 35 H 7.424183 6.873113 6.558872 5.486152 10.942530 36 H 6.020604 4.873107 4.030343 2.567511 9.719340 37 H 10.054175 8.029585 8.069869 3.351359 7.730140 38 H 11.848011 9.945569 9.786066 4.095843 5.635114 39 H 13.955088 12.176416 11.879926 5.845407 3.488080 40 H 12.507348 11.277445 10.570526 4.860664 3.489044 41 H 10.080364 8.798062 8.124243 2.466771 5.651412 42 H 3.931693 3.305276 2.069824 4.942955 12.127862 43 H 4.146696 2.794013 2.086120 5.117244 12.439601 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622119 1.516442 0.000000 15 C 4.639581 4.124009 2.681372 1.558979 0.000000 16 C 5.038916 5.058940 3.891799 2.586688 1.482521 17 C 5.741048 5.744820 4.982674 3.820428 2.455131 18 C 6.290683 5.863800 5.295754 4.364615 2.818145 19 C 5.728205 4.914956 4.479237 3.863548 2.420392 20 C 4.797748 3.855406 3.152172 2.664904 1.472724 21 C 5.476493 4.791352 2.596611 1.470540 1.576499 22 C 6.613600 6.176335 3.880154 2.616507 2.672595 23 C 8.507807 8.406014 6.081574 4.784516 4.870060 24 C 8.800160 8.378479 6.033403 4.829403 4.727098 25 C 10.200039 9.648554 7.311290 6.184449 5.969984 26 C 11.284427 10.870029 8.488998 7.328772 7.190639 27 C 12.577289 12.062441 9.693888 8.580503 8.369465 28 C 12.886576 12.165957 9.871603 8.846077 8.513307 29 C 11.959497 11.097366 8.888226 7.934193 7.521152 30 C 10.593848 9.792724 7.559983 6.563198 6.186585 31 C 14.286218 13.505086 11.233796 10.244270 9.875960 32 H 1.080321 3.136817 4.463654 4.876404 5.404407 33 H 3.152183 1.080358 2.873084 4.069463 4.440984 34 H 5.143181 5.496506 4.171192 2.767089 2.224958 35 H 7.355655 6.912070 6.324329 5.354475 3.798217 36 H 5.945231 4.882841 2.758698 2.182529 2.210378 37 H 9.280294 9.329210 7.024292 5.723890 5.842382 38 H 11.211067 10.983553 8.586099 7.380685 7.361925 39 H 13.430249 13.002561 10.608917 9.474833 9.309599 40 H 12.390264 11.378781 9.275673 8.418265 7.923431 41 H 9.917766 8.981338 6.849046 5.938966 5.478820 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900254 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650237 22 C 3.090796 4.137317 4.655360 4.585752 3.876529 23 C 4.717306 5.573246 6.314639 6.618035 6.136129 24 C 4.828351 5.572124 6.005375 6.185092 5.775189 25 C 6.087113 6.657026 6.902174 7.105843 6.843744 26 C 7.162896 7.720518 8.079691 8.393249 8.150254 27 C 8.370675 8.825299 9.051654 9.365691 9.214157 28 C 8.646598 9.002965 9.003523 9.226752 9.159914 29 C 7.790563 8.120988 7.973761 8.082271 8.028703 30 C 6.477331 6.906788 6.855294 6.938422 6.787318 31 C 10.013403 10.298327 10.215754 10.443251 10.444328 32 H 5.561177 6.184706 6.860834 6.453649 5.634461 33 H 5.549168 6.153424 6.028683 4.910540 3.897425 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388274 4.375732 3.700083 2.727556 37 H 5.537137 6.335496 7.166596 7.576995 7.139972 38 H 7.215576 7.847165 8.389618 8.767538 8.461561 39 H 9.234979 9.690677 9.989233 10.361377 10.210528 40 H 8.286157 8.528758 8.200420 8.226050 8.248202 41 H 5.925116 6.329647 6.127189 6.074040 5.923705 42 H 4.313667 5.252707 5.269974 4.253008 2.952577 43 H 4.671885 5.866792 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098629 4.722050 3.021737 2.507079 1.401264 27 C 7.283859 5.974242 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489405 5.518434 4.953960 3.764837 2.422049 30 C 5.127728 4.132243 3.772891 2.485695 1.400650 31 C 8.831539 7.726902 6.621071 5.705511 4.230507 32 H 6.302921 7.329211 9.053117 9.467227 10.897092 33 H 5.004384 6.455932 8.790450 8.600214 9.774271 34 H 2.961721 3.061182 4.264151 4.677284 6.023766 35 H 4.871054 5.274413 6.687664 6.291459 7.003191 36 H 1.085495 2.131791 4.486834 3.912322 4.945766 37 H 4.931673 3.482993 1.080118 2.212501 2.944768 38 H 6.293834 4.840719 2.721581 2.734504 2.162378 39 H 8.228638 6.868901 5.067114 4.654258 3.406319 40 H 6.951832 6.156565 5.897184 4.634957 3.406515 41 H 4.471696 3.734289 4.039986 2.676527 2.147024 42 H 2.751396 4.143531 6.477888 6.199786 7.344962 43 H 3.084931 4.113280 6.090407 6.132862 7.408639 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919755 13.240227 13.622340 12.748771 11.372900 33 H 11.053137 12.175979 12.160688 11.019287 9.770216 34 H 6.953236 8.232136 8.680491 7.967995 6.638316 35 H 8.128505 8.984356 8.856086 7.845319 6.853549 36 H 6.264971 7.329782 7.313120 6.227934 4.937244 37 H 2.911326 4.245371 5.282061 5.311276 4.313305 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604370 9.719720 9.744406 8.660267 7.392403 43 H 8.499632 9.715698 9.968793 9.065242 7.751015 31 32 33 34 35 31 C 0.000000 32 H 15.035611 0.000000 33 H 13.451333 4.168234 0.000000 34 H 10.077248 5.535119 6.123602 0.000000 35 H 9.982376 7.894441 7.019769 4.186018 0.000000 36 H 8.632462 6.869211 4.860577 3.972651 5.117556 37 H 6.624291 9.746875 9.768089 4.956047 7.481309 38 H 4.586826 11.772942 11.263993 6.845323 8.501833 39 H 2.673777 14.053728 13.154549 9.015661 9.904714 40 H 2.673985 13.224173 11.203550 8.584138 8.006871 41 H 4.600515 10.744655 8.888658 6.237830 6.164504 42 H 11.052890 5.194037 2.567932 4.798252 6.240315 43 H 11.330580 4.807527 3.518179 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614223 2.249158 0.000000 39 H 8.328830 4.697410 2.460373 0.000000 40 H 6.550601 6.333406 4.958905 4.301268 0.000000 41 H 4.134842 4.787078 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832310 10.686544 8.928424 43 H 3.237852 6.969146 8.527010 10.582979 9.506628 41 42 43 41 H 0.000000 42 H 6.577365 0.000000 43 H 7.127012 1.780559 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): 0.3272168 0.0637437 0.0618389 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 2865.8974465086 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000224 -0.000158 0.000106 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2178 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2011 1920. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 5 cycles NFock= 5 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 -0.000000030 -0.000000152 -0.000001036 2 9 -0.000000176 0.000001481 0.000000329 3 9 -0.000000118 0.000001368 0.000000851 4 8 -0.000000154 0.000000909 -0.000000951 5 1 -0.000000193 0.000001350 -0.000001075 6 7 -0.000000307 0.000002683 -0.000000288 7 7 -0.000000237 0.000002053 -0.000000817 8 7 -0.000000234 0.000001662 -0.000000403 9 7 0.000000097 -0.000000722 -0.000000032 10 7 0.000000491 -0.000003929 0.000000955 11 6 -0.000000304 0.000002635 -0.000000711 12 6 -0.000000255 0.000002124 0.000000006 13 6 -0.000000135 0.000001059 -0.000000336 14 6 -0.000000118 0.000000788 -0.000000350 15 6 -0.000000093 0.000000965 0.000000209 16 6 -0.000000117 0.000001081 0.000000020 17 6 -0.000000097 0.000001396 0.000000471 18 6 -0.000000113 0.000001252 0.000001122 19 6 -0.000000090 0.000001258 0.000001239 20 6 -0.000000084 0.000001179 0.000000788 21 6 -0.000000003 0.000000256 -0.000000052 22 6 0.000000003 -0.000000193 -0.000000315 23 6 0.000000039 -0.000000899 -0.000000879 24 6 0.000000121 -0.000001134 -0.000000370 25 6 0.000000171 -0.000001726 -0.000000036 26 6 0.000000219 -0.000002174 -0.000000388 27 6 0.000000282 -0.000002761 -0.000000153 28 6 0.000000349 -0.000002878 0.000000439 29 6 0.000000332 -0.000002405 0.000000791 30 6 0.000000234 -0.000001829 0.000000541 31 6 0.000000388 -0.000003407 0.000000822 32 1 -0.000000372 0.000002982 -0.000001005 33 1 -0.000000203 0.000001996 0.000000364 34 1 -0.000000137 0.000001047 -0.000000446 35 1 -0.000000047 0.000001138 0.000001455 36 1 0.000000002 0.000000056 0.000000278 37 1 0.000000062 -0.000001084 -0.000001235 38 1 0.000000189 -0.000002054 -0.000000875 39 1 0.000000324 -0.000003061 -0.000000390 40 1 0.000000336 -0.000002530 0.000001289 41 1 0.000000203 -0.000001524 0.000000809 42 1 -0.000000095 0.000000901 0.000000094 43 1 -0.000000130 0.000000843 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003929 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000012 Search for a local minimum. Step number 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 196 DE= 8.28D-11 DEPred=-7.29D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 5.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.06395121D-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: 0.95084 0.04916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 -0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 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D90 0.01648 -0.00000 0.00000 -0.00000 0.00000 0.01648 D91 0.00695 -0.00000 0.00000 -0.00000 0.00000 0.00695 D92 -3.12606 0.00000 0.00000 -0.00000 0.00000 -3.12606 D93 3.13518 0.00000 -0.00000 0.00000 -0.00000 3.13518 D94 -0.00504 0.00000 -0.00000 0.00000 -0.00000 -0.00504 D95 -0.00549 0.00000 -0.00000 0.00000 -0.00000 -0.00549 D96 3.13748 0.00000 -0.00000 0.00000 -0.00000 3.13748 D97 -0.00358 -0.00000 -0.00000 0.00000 -0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12956 -0.00000 -0.00000 -0.00000 -0.00000 3.12955 D100 -0.00786 0.00000 -0.00000 0.00000 -0.00000 -0.00786 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D103 3.13611 -0.00000 -0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 -0.00000 -0.00000 0.00000 -0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 -0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.026592D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618110 5.312593 7.284425 2 9 0 -1.113995 7.942144 3.832614 3 9 0 3.890605 9.618380 3.870332 4 8 0 3.106214 5.627729 4.901539 5 1 0 3.255430 5.388008 3.965260 6 7 0 5.272915 7.439828 0.955625 7 7 0 4.363241 6.039331 2.465096 8 7 0 4.956402 7.080640 3.087591 9 7 0 2.048748 7.544105 8.478211 10 7 0 -0.372931 9.400894 15.457662 11 6 0 4.576201 6.301033 1.188000 12 6 0 5.490163 7.904700 2.173836 13 6 0 4.935427 7.172731 4.539300 14 6 0 3.532495 6.929898 5.061230 15 6 0 2.417085 8.010128 4.922023 16 6 0 1.059373 7.519475 4.584764 17 6 0 0.115837 8.375090 4.148249 18 6 0 0.349412 9.805998 4.257556 19 6 0 1.638418 10.186036 4.202718 20 6 0 2.662354 9.349267 4.360358 21 6 0 3.065466 7.582003 6.293759 22 6 0 2.282561 6.923120 7.359866 23 6 0 0.985099 5.532058 8.862337 24 6 0 1.313413 6.768399 9.347572 25 6 0 0.950693 7.317983 10.667574 26 6 0 0.329400 6.523582 11.640436 27 6 0 -0.014623 7.054596 12.873234 28 6 0 0.265967 8.398115 13.149938 29 6 0 0.891158 9.200919 12.189850 30 6 0 1.229470 8.659374 10.958735 31 6 0 -0.087937 8.953641 14.428299 32 1 0 4.216056 5.648219 0.406193 33 1 0 6.011151 8.812946 2.439985 34 1 0 0.827462 6.468520 4.705273 35 1 0 -0.477375 10.443515 4.565407 36 1 0 3.693268 8.374088 6.689694 37 1 0 0.411208 4.748246 9.334506 38 1 0 0.117436 5.478737 11.441353 39 1 0 -0.494663 6.436535 13.623416 40 1 0 1.106680 10.240163 12.411384 41 1 0 1.713353 9.271432 10.207032 42 1 0 5.320192 8.149251 4.822496 43 1 0 5.578060 6.392551 4.956273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127762 0.000000 3 F 5.946433 5.277992 0.000000 4 O 2.826997 4.930444 4.195706 0.000000 5 H 3.701806 5.062912 4.278844 0.977932 0.000000 6 N 7.611599 7.022962 3.892607 4.852683 4.163906 7 N 5.593731 5.957425 3.873972 2.772325 1.975337 8 N 5.646557 6.176323 2.861596 2.970615 2.555115 9 N 2.567143 5.634088 5.378439 4.193246 5.145053 10 N 9.353088 11.739629 12.348735 11.737673 12.702109 11 C 6.847899 6.485797 4.320849 4.050256 3.207994 12 C 6.915919 6.809394 2.893680 4.278805 3.812738 13 C 4.690461 6.138966 2.742330 2.421625 2.517370 14 C 3.350096 4.911620 2.962164 1.379442 1.911894 15 C 3.673690 3.695938 2.421526 2.480150 2.914401 16 C 3.531386 2.338355 3.596066 2.805104 3.122435 17 C 4.633715 1.341475 3.983952 4.130108 4.337417 18 C 5.564371 2.407507 3.567238 5.047039 5.296132 19 C 5.766089 3.570406 2.346286 4.839518 5.068746 20 C 5.092676 4.064397 1.349499 3.786784 4.024849 21 C 2.868184 4.863623 3.271190 2.399817 3.204935 22 C 1.743842 5.001651 4.693302 2.898243 3.850506 23 C 1.714255 5.959264 7.075316 4.494018 5.399677 24 C 2.543381 6.138791 6.690625 4.927724 5.886102 25 C 3.989076 7.167230 7.754831 6.383602 7.345585 26 C 4.701287 8.065842 9.090351 7.343431 8.292136 27 C 6.077431 9.150365 10.142782 8.678910 9.634457 28 C 6.764095 9.429992 10.036839 9.153040 10.117112 29 C 6.301645 8.686112 8.853549 8.413895 9.368669 30 C 4.985231 7.535771 7.631958 7.028702 7.982170 31 C 8.197729 10.693197 11.302272 10.584113 11.548465 32 H 7.360167 6.738835 5.279049 4.630368 3.695601 33 H 7.417539 7.312004 2.681666 4.964223 4.653027 34 H 2.934845 2.588891 4.472314 2.436834 2.758651 35 H 6.173369 2.683119 4.499247 6.012229 6.312857 36 H 3.746030 5.608855 3.088043 3.329357 4.065824 37 H 2.444980 6.542021 8.104418 5.261914 6.109639 38 H 4.422632 8.091830 9.417739 7.191951 8.108465 39 H 6.775681 9.925232 11.156942 9.470565 10.413577 40 H 7.129391 9.154648 9.004800 9.037171 9.974846 41 H 4.921698 7.098881 6.709289 6.585202 7.511239 42 H 5.273816 6.513181 2.260238 3.356490 3.552825 43 H 4.718878 6.960420 3.799046 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616553 6.142315 0.000000 10 N 15.685357 14.231591 13.667627 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418376 12 C 1.321871 2.198724 1.341240 7.191558 14.597071 13 C 3.609427 2.431936 1.454778 4.897536 12.343177 14 C 4.488327 2.867604 2.438336 3.775516 11.377345 15 C 4.920703 3.702438 3.267601 3.605457 10.987179 16 C 5.561558 4.195159 4.197730 4.017263 11.127046 17 C 6.137020 5.131200 5.121686 4.814068 11.366354 18 C 6.382977 5.788913 5.479119 5.081125 11.230684 19 C 5.594179 5.257294 4.679317 5.042619 11.460181 20 C 4.696083 4.176207 3.468322 4.537822 11.505033 21 C 5.778297 4.326975 3.755864 2.409768 9.955303 22 C 7.086854 5.391575 5.042476 1.300380 8.874982 23 C 9.194620 7.252162 7.177537 2.308080 7.765981 24 C 9.303399 7.563164 7.249567 1.377761 6.863453 25 C 10.631011 8.975581 8.576606 2.459708 5.388455 26 C 11.808600 10.034602 9.740155 3.741296 4.831502 27 C 13.043614 11.336921 10.975908 4.879892 3.508956 28 C 13.217001 11.684064 11.179747 5.072739 2.596025 29 C 12.186429 10.799158 10.191806 4.226264 3.509488 30 C 10.858128 9.424809 8.850837 2.840429 4.833000 31 C 14.578865 13.092914 12.552495 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570245 16.176777 33 H 2.152620 3.226325 2.129031 7.332855 14.510758 34 H 5.896215 4.207651 4.476576 4.108951 11.209533 35 H 7.424183 6.873114 6.558872 5.486157 10.942541 36 H 6.020604 4.873108 4.030343 2.567510 9.719340 37 H 10.054175 8.029586 8.069869 3.351359 7.730139 38 H 11.848010 9.945567 9.786063 4.095842 5.635114 39 H 13.955087 12.176415 11.879923 5.845407 3.488081 40 H 12.507350 11.277447 10.570528 4.860665 3.489044 41 H 10.080366 8.798065 8.124246 2.466773 5.651412 42 H 3.931693 3.305276 2.069824 4.942954 12.127861 43 H 4.146696 2.794013 2.086120 5.117242 12.439598 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622119 1.516442 0.000000 15 C 4.639582 4.124009 2.681372 1.558979 0.000000 16 C 5.038918 5.058940 3.891799 2.586688 1.482521 17 C 5.741049 5.744820 4.982674 3.820428 2.455131 18 C 6.290684 5.863799 5.295754 4.364615 2.818145 19 C 5.728206 4.914956 4.479237 3.863548 2.420392 20 C 4.797749 3.855406 3.152172 2.664904 1.472724 21 C 5.476494 4.791352 2.596611 1.470540 1.576498 22 C 6.613601 6.176335 3.880154 2.616507 2.672595 23 C 8.507807 8.406014 6.081574 4.784516 4.870060 24 C 8.800161 8.378478 6.033403 4.829403 4.727099 25 C 10.200040 9.648554 7.311288 6.184449 5.969985 26 C 11.284427 10.870027 8.488994 7.328770 7.190642 27 C 12.577290 12.062440 9.693885 8.580501 8.369468 28 C 12.886577 12.165957 9.871602 8.846077 8.513309 29 C 11.959498 11.097367 8.888227 7.934194 7.521153 30 C 10.593849 9.792726 7.559984 6.563199 6.186585 31 C 14.286219 13.505085 11.233794 10.244269 9.875962 32 H 1.080321 3.136817 4.463654 4.876405 5.404409 33 H 3.152183 1.080358 2.873084 4.069463 4.440984 34 H 5.143181 5.496505 4.171192 2.767089 2.224958 35 H 7.355656 6.912069 6.324329 5.354476 3.798217 36 H 5.945231 4.882840 2.758698 2.182528 2.210378 37 H 9.280295 9.329211 7.024292 5.723891 5.842381 38 H 11.211067 10.983550 8.586093 7.380683 7.361928 39 H 13.430249 13.002558 10.608912 9.474832 9.309603 40 H 12.390266 11.378783 9.275675 8.418266 7.923430 41 H 9.917767 8.981340 6.849050 5.938968 5.478818 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900254 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058229 3.631791 2.650237 22 C 3.090797 4.137318 4.655361 4.585753 3.876529 23 C 4.717305 5.573246 6.314639 6.618035 6.136129 24 C 4.828353 5.572127 6.005378 6.185094 5.775190 25 C 6.087116 6.657030 6.902179 7.105847 6.843746 26 C 7.162903 7.720529 8.079702 8.393257 8.150258 27 C 8.370682 8.825310 9.051665 9.365699 9.214161 28 C 8.646602 9.002971 9.003530 9.226757 9.159917 29 C 7.790564 8.120989 7.973762 8.082272 8.028703 30 C 6.477330 6.906787 6.855293 6.938422 6.787318 31 C 10.013408 10.298333 10.215762 10.443257 10.444331 32 H 5.561179 6.184708 6.860836 6.453650 5.634463 33 H 5.549167 6.153422 6.028682 4.910539 3.897424 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375732 3.700083 2.727556 37 H 5.537136 6.335495 7.166595 7.576994 7.139971 38 H 7.215585 7.847180 8.389633 8.767548 8.461566 39 H 9.234988 9.690691 9.989248 10.361387 10.210534 40 H 8.286155 8.528755 8.200418 8.226049 8.248202 41 H 5.925111 6.329640 6.127182 6.074035 5.923703 42 H 4.313666 5.252706 5.269973 4.253008 2.952577 43 H 4.671885 5.866792 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098628 4.722050 3.021738 2.507079 1.401264 27 C 7.283858 5.974242 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489406 5.518434 4.953959 3.764837 2.422049 30 C 5.127729 4.132243 3.772890 2.485695 1.400650 31 C 8.831539 7.726902 6.621070 5.705511 4.230507 32 H 6.302921 7.329212 9.053118 9.467228 10.897093 33 H 5.004384 6.455932 8.790450 8.600213 9.774270 34 H 2.961721 3.061182 4.264151 4.677286 6.023769 35 H 4.871055 5.274414 6.687664 6.291463 7.003198 36 H 1.085495 2.131791 4.486835 3.912321 4.945766 37 H 4.931673 3.482993 1.080118 2.212501 2.944768 38 H 6.293833 4.840717 2.721582 2.734504 2.162378 39 H 8.228638 6.868900 5.067114 4.654258 3.406319 40 H 6.951834 6.156566 5.897183 4.634957 3.406515 41 H 4.471698 3.734290 4.039985 2.676527 2.147024 42 H 2.751395 4.143530 6.477888 6.199785 7.344961 43 H 3.084930 4.113280 6.090408 6.132860 7.408637 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919756 13.240229 13.622342 12.748772 11.372902 33 H 11.053135 12.175977 12.160688 11.019288 9.770217 34 H 6.953243 8.232142 8.680494 7.967995 6.638315 35 H 8.128519 8.984370 8.856094 7.845321 6.853549 36 H 6.264968 7.329780 7.313120 6.227936 4.937245 37 H 2.911327 4.245371 5.282061 5.311275 4.313304 38 H 1.084557 2.133319 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604366 9.719717 9.744404 8.660268 7.392405 43 H 8.499626 9.715692 9.968790 9.065242 7.751017 31 32 33 34 35 31 C 0.000000 32 H 15.035612 0.000000 33 H 13.451332 4.168234 0.000000 34 H 10.077252 5.535121 6.123602 0.000000 35 H 9.982386 7.894443 7.019768 4.186018 0.000000 36 H 8.632462 6.869211 4.860577 3.972651 5.117557 37 H 6.624290 9.746876 9.768089 4.956047 7.481308 38 H 4.586827 11.772943 11.263989 6.845332 8.501851 39 H 2.673777 14.053729 13.154545 9.015669 9.904732 40 H 2.673985 13.224175 11.203552 8.584136 8.006868 41 H 4.600515 10.744656 8.888661 6.237825 6.164496 42 H 11.052889 5.194037 2.567932 4.798252 6.240315 43 H 11.330577 4.807527 3.518179 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614219 2.249161 0.000000 39 H 8.328828 4.697411 2.460374 0.000000 40 H 6.550604 6.333404 4.958905 4.301268 0.000000 41 H 4.134846 4.787076 4.295933 4.958191 2.483075 42 H 2.486737 7.484864 8.832303 10.686539 8.928427 43 H 3.237851 6.969147 8.527000 10.582970 9.506631 41 42 43 41 H 0.000000 42 H 6.577370 0.000000 43 H 7.127018 1.780559 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): 0.3272167 0.0637437 0.0618389 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 2865.8973323116 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000013 0.000008 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2297. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2854 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2297. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1794 1302. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000001 -0.000000174 -0.000001041 2 9 -0.000000188 0.000001491 0.000000323 3 9 -0.000000144 0.000001368 0.000000868 4 8 -0.000000139 0.000000908 -0.000000957 5 1 -0.000000198 0.000001342 -0.000001081 6 7 -0.000000327 0.000002696 -0.000000202 7 7 -0.000000271 0.000001991 -0.000000830 8 7 -0.000000206 0.000001726 -0.000000379 9 7 0.000000022 -0.000000727 -0.000000006 10 7 0.000000464 -0.000003897 0.000001006 11 6 -0.000000310 0.000002633 -0.000000748 12 6 -0.000000219 0.000002133 -0.000000049 13 6 -0.000000128 0.000001042 -0.000000315 14 6 -0.000000131 0.000000834 -0.000000383 15 6 -0.000000112 0.000000957 0.000000162 16 6 -0.000000091 0.000001085 0.000000039 17 6 -0.000000101 0.000001296 0.000000491 18 6 -0.000000095 0.000001300 0.000001114 19 6 -0.000000014 0.000001242 0.000001237 20 6 -0.000000099 0.000001182 0.000000763 21 6 -0.000000023 0.000000260 -0.000000046 22 6 0.000000008 -0.000000226 -0.000000330 23 6 0.000000080 -0.000000854 -0.000000872 24 6 0.000000100 -0.000001100 -0.000000314 25 6 0.000000198 -0.000001714 -0.000000085 26 6 0.000000218 -0.000002143 -0.000000395 27 6 0.000000289 -0.000002666 -0.000000129 28 6 0.000000329 -0.000002830 0.000000516 29 6 0.000000293 -0.000002468 0.000000866 30 6 0.000000233 -0.000001875 0.000000563 31 6 0.000000462 -0.000003513 0.000000605 32 1 -0.000000380 0.000002980 -0.000001000 33 1 -0.000000211 0.000001984 0.000000370 34 1 -0.000000140 0.000001070 -0.000000456 35 1 -0.000000079 0.000001159 0.000001474 36 1 0.000000009 0.000000069 0.000000286 37 1 0.000000065 -0.000001099 -0.000001225 38 1 0.000000160 -0.000002062 -0.000000889 39 1 0.000000294 -0.000003053 -0.000000421 40 1 0.000000367 -0.000002551 0.000001290 41 1 0.000000235 -0.000001530 0.000000817 42 1 -0.000000094 0.000000902 0.000000094 43 1 -0.000000124 0.000000831 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003897 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000029 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 197 Trust test= 0.00D+00 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.54562448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.05281 0.94719 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 0.00000 3.29538 R2 3.23947 0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 0.00000 2.55194 R10 2.49617 0.00000 -0.00000 0.00000 -0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 0.00000 2.05436 R20 2.06623 0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 -0.00000 0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 -0.00000 0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 0.00000 -0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 0.00000 2.74759 R29 2.54164 0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 0.00000 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-0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.105615D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618116 5.312591 7.284427 2 9 0 -1.113996 7.942139 3.832618 3 9 0 3.890601 9.618381 3.870330 4 8 0 3.106217 5.627729 4.901540 5 1 0 3.255432 5.388008 3.965260 6 7 0 5.272912 7.439829 0.955623 7 7 0 4.363241 6.039332 2.465096 8 7 0 4.956401 7.080642 3.087590 9 7 0 2.048749 7.544105 8.478211 10 7 0 -0.372934 9.400897 15.457660 11 6 0 4.576201 6.301034 1.187999 12 6 0 5.490161 7.904703 2.173834 13 6 0 4.935428 7.172733 4.539299 14 6 0 3.532497 6.929898 5.061229 15 6 0 2.417085 8.010127 4.922024 16 6 0 1.059373 7.519472 4.584766 17 6 0 0.115836 8.375087 4.148252 18 6 0 0.349409 9.805995 4.257559 19 6 0 1.638415 10.186034 4.202719 20 6 0 2.662352 9.349266 4.360358 21 6 0 3.065467 7.582003 6.293759 22 6 0 2.282564 6.923119 7.359867 23 6 0 0.985105 5.532056 8.862338 24 6 0 1.313415 6.768398 9.347572 25 6 0 0.950694 7.317983 10.667573 26 6 0 0.329389 6.523586 11.640432 27 6 0 -0.014635 7.054600 12.873228 28 6 0 0.265966 8.398116 13.149937 29 6 0 0.891168 9.200917 12.189853 30 6 0 1.229482 8.659371 10.958739 31 6 0 -0.087940 8.953643 14.428297 32 1 0 4.216056 5.648219 0.406193 33 1 0 6.011148 8.812949 2.439983 34 1 0 0.827464 6.468517 4.705276 35 1 0 -0.477378 10.443511 4.565410 36 1 0 3.693269 8.374089 6.689694 37 1 0 0.411216 4.748243 9.334508 38 1 0 0.117414 5.478744 11.441345 39 1 0 -0.494685 6.436542 13.623406 40 1 0 1.106699 10.240158 12.411390 41 1 0 1.713374 9.271426 10.207039 42 1 0 5.320192 8.149254 4.822495 43 1 0 5.578062 6.392554 4.956271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127762 0.000000 3 F 5.946434 5.277992 0.000000 4 O 2.826997 4.930444 4.195706 0.000000 5 H 3.701805 5.062912 4.278844 0.977932 0.000000 6 N 7.611599 7.022963 3.892606 4.852683 4.163906 7 N 5.593730 5.957425 3.873972 2.772325 1.975337 8 N 5.646556 6.176323 2.861596 2.970615 2.555115 9 N 2.567143 5.634086 5.378439 4.193247 5.145053 10 N 9.353088 11.739623 12.348734 11.737673 12.702109 11 C 6.847899 6.485798 4.320849 4.050256 3.207994 12 C 6.915919 6.809394 2.893679 4.278805 3.812738 13 C 4.690460 6.138967 2.742330 2.421625 2.517370 14 C 3.350096 4.911620 2.962164 1.379442 1.911894 15 C 3.673691 3.695938 2.421526 2.480150 2.914401 16 C 3.531386 2.338355 3.596066 2.805104 3.122436 17 C 4.633716 1.341475 3.983952 4.130108 4.337418 18 C 5.564371 2.407507 3.567238 5.047039 5.296132 19 C 5.766089 3.570406 2.346286 4.839518 5.068746 20 C 5.092676 4.064397 1.349499 3.786784 4.024849 21 C 2.868184 4.863623 3.271191 2.399817 3.204935 22 C 1.743842 5.001651 4.693302 2.898243 3.850506 23 C 1.714255 5.959262 7.075316 4.494018 5.399677 24 C 2.543381 6.138788 6.690625 4.927725 5.886102 25 C 3.989076 7.167226 7.754831 6.383603 7.345585 26 C 4.701287 8.065830 9.090350 7.343432 8.292137 27 C 6.077431 9.150353 10.142782 8.678911 9.634458 28 C 6.764095 9.429987 10.036839 9.153040 10.117112 29 C 6.301645 8.686114 8.853549 8.413895 9.368669 30 C 4.985232 7.535775 7.631958 7.028701 7.982170 31 C 8.197729 10.693192 11.302271 10.584113 11.548465 32 H 7.360166 6.738836 5.279049 4.630368 3.695601 33 H 7.417539 7.312005 2.681666 4.964223 4.653027 34 H 2.934845 2.588891 4.472314 2.436834 2.758651 35 H 6.173370 2.683119 4.499247 6.012229 6.312857 36 H 3.746030 5.608855 3.088044 3.329357 4.065824 37 H 2.444980 6.542021 8.104419 5.261914 6.109639 38 H 4.422632 8.091812 9.417738 7.191953 8.108467 39 H 6.775681 9.925216 11.156941 9.470567 10.413578 40 H 7.129391 9.154655 9.004800 9.037170 9.974845 41 H 4.921698 7.098892 6.709290 6.585201 7.511238 42 H 5.273816 6.513181 2.260238 3.356490 3.552825 43 H 4.718877 6.960420 3.799046 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616553 6.142315 0.000000 10 N 15.685357 14.231591 13.667627 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418376 12 C 1.321871 2.198724 1.341240 7.191558 14.597072 13 C 3.609427 2.431936 1.454778 4.897536 12.343178 14 C 4.488327 2.867604 2.438336 3.775516 11.377345 15 C 4.920703 3.702438 3.267601 3.605457 10.987178 16 C 5.561558 4.195159 4.197730 4.017261 11.127043 17 C 6.137021 5.131200 5.121686 4.814066 11.366349 18 C 6.382977 5.788913 5.479120 5.081122 11.230679 19 C 5.594179 5.257295 4.679317 5.042618 11.460177 20 C 4.696083 4.176207 3.468322 4.537822 11.505031 21 C 5.778297 4.326975 3.755864 2.409768 9.955303 22 C 7.086854 5.391575 5.042476 1.300380 8.874982 23 C 9.194620 7.252161 7.177537 2.308080 7.765981 24 C 9.303399 7.563164 7.249567 1.377761 6.863454 25 C 10.631011 8.975581 8.576606 2.459708 5.388455 26 C 11.808601 10.034603 9.740157 3.741297 4.831502 27 C 13.043614 11.336922 10.975910 4.879892 3.508956 28 C 13.217001 11.684065 11.179748 5.072739 2.596025 29 C 12.186428 10.799158 10.191805 4.226263 3.509488 30 C 10.858127 9.424808 8.850836 2.840428 4.833000 31 C 14.578865 13.092914 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176776 33 H 2.152620 3.226325 2.129031 7.332856 14.510758 34 H 5.896215 4.207651 4.476576 4.108950 11.209530 35 H 7.424184 6.873115 6.558872 5.486154 10.942535 36 H 6.020604 4.873108 4.030343 2.567511 9.719340 37 H 10.054175 8.029585 8.069869 3.351359 7.730140 38 H 11.848011 9.945569 9.786066 4.095843 5.635114 39 H 13.955088 12.176416 11.879926 5.845407 3.488081 40 H 12.507349 11.277446 10.570526 4.860664 3.489044 41 H 10.080365 8.798063 8.124243 2.466771 5.651412 42 H 3.931693 3.305276 2.069824 4.942955 12.127862 43 H 4.146696 2.794013 2.086120 5.117243 12.439600 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622119 1.516442 0.000000 15 C 4.639582 4.124009 2.681372 1.558979 0.000000 16 C 5.038918 5.058940 3.891799 2.586688 1.482521 17 C 5.741049 5.744820 4.982674 3.820428 2.455131 18 C 6.290685 5.863800 5.295754 4.364615 2.818145 19 C 5.728206 4.914956 4.479237 3.863548 2.420392 20 C 4.797749 3.855406 3.152172 2.664904 1.472724 21 C 5.476494 4.791352 2.596611 1.470540 1.576498 22 C 6.613601 6.176335 3.880154 2.616507 2.672594 23 C 8.507807 8.406014 6.081574 4.784516 4.870060 24 C 8.800161 8.378479 6.033403 4.829403 4.727098 25 C 10.200040 9.648554 7.311289 6.184449 5.969984 26 C 11.284427 10.870028 8.488998 7.328772 7.190639 27 C 12.577290 12.062441 9.693888 8.580502 8.369465 28 C 12.886576 12.165957 9.871603 8.846077 8.513308 29 C 11.959497 11.097366 8.888225 7.934193 7.521153 30 C 10.593849 9.792724 7.559982 6.563198 6.186586 31 C 14.286218 13.505086 11.233795 10.244270 9.875961 32 H 1.080321 3.136817 4.463654 4.876405 5.404409 33 H 3.152183 1.080358 2.873084 4.069463 4.440984 34 H 5.143182 5.496506 4.171192 2.767089 2.224958 35 H 7.355656 6.912070 6.324329 5.354476 3.798217 36 H 5.945231 4.882840 2.758698 2.182528 2.210378 37 H 9.280294 9.329210 7.024292 5.723890 5.842381 38 H 11.211068 10.983553 8.586099 7.380685 7.361925 39 H 13.430250 13.002560 10.608917 9.474833 9.309599 40 H 12.390265 11.378781 9.275672 8.418265 7.923431 41 H 9.917767 8.981338 6.849046 5.938966 5.478820 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900254 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058229 3.631791 2.650238 22 C 3.090796 4.137317 4.655360 4.585752 3.876529 23 C 4.717305 5.573245 6.314638 6.618034 6.136128 24 C 4.828351 5.572125 6.005376 6.185093 5.775189 25 C 6.087114 6.657027 6.902176 7.105844 6.843745 26 C 7.162897 7.720519 8.079692 8.393250 8.150255 27 C 8.370676 8.825300 9.051655 9.365692 9.214158 28 C 8.646599 9.002967 9.003526 9.226754 9.159915 29 C 7.790565 8.120990 7.973764 8.082274 8.028704 30 C 6.477332 6.906790 6.855296 6.938424 6.787319 31 C 10.013405 10.298329 10.215757 10.443253 10.444329 32 H 5.561179 6.184709 6.860837 6.453651 5.634463 33 H 5.549167 6.153423 6.028682 4.910539 3.897424 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375732 3.700083 2.727556 37 H 5.537135 6.335495 7.166595 7.576994 7.139971 38 H 7.215576 7.847166 8.389619 8.767538 8.461561 39 H 9.234980 9.690678 9.989235 10.361378 10.210529 40 H 8.286159 8.528761 8.200424 8.226053 8.248204 41 H 5.925118 6.329649 6.127192 6.074042 5.923706 42 H 4.313666 5.252706 5.269973 4.253008 2.952577 43 H 4.671885 5.866792 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098629 4.722050 3.021737 2.507079 1.401264 27 C 7.283859 5.974242 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489405 5.518434 4.953960 3.764837 2.422049 30 C 5.127728 4.132243 3.772891 2.485695 1.400650 31 C 8.831539 7.726902 6.621071 5.705511 4.230507 32 H 6.302921 7.329212 9.053118 9.467227 10.897093 33 H 5.004384 6.455932 8.790450 8.600213 9.774271 34 H 2.961721 3.061182 4.264150 4.677285 6.023767 35 H 4.871055 5.274413 6.687663 6.291460 7.003193 36 H 1.085495 2.131791 4.486835 3.912322 4.945766 37 H 4.931673 3.482993 1.080118 2.212501 2.944768 38 H 6.293834 4.840719 2.721581 2.734504 2.162378 39 H 8.228639 6.868901 5.067114 4.654258 3.406319 40 H 6.951832 6.156565 5.897184 4.634957 3.406515 41 H 4.471696 3.734289 4.039986 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199786 7.344962 43 H 3.084930 4.113280 6.090408 6.132861 7.408638 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919756 13.240228 13.622341 12.748772 11.372901 33 H 11.053137 12.175979 12.160688 11.019287 9.770216 34 H 6.953236 8.232136 8.680492 7.967996 6.638317 35 H 8.128507 8.984359 8.856089 7.845323 6.853552 36 H 6.264971 7.329782 7.313120 6.227934 4.937244 37 H 2.911326 4.245371 5.282061 5.311276 4.313305 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604370 9.719720 9.744405 8.660266 7.392403 43 H 8.499632 9.715697 9.968792 9.065240 7.751014 31 32 33 34 35 31 C 0.000000 32 H 15.035612 0.000000 33 H 13.451333 4.168234 0.000000 34 H 10.077249 5.535121 6.123602 0.000000 35 H 9.982380 7.894444 7.019768 4.186018 0.000000 36 H 8.632462 6.869211 4.860577 3.972651 5.117557 37 H 6.624291 9.746875 9.768088 4.956046 7.481308 38 H 4.586826 11.772942 11.263993 6.845323 8.501834 39 H 2.673777 14.053728 13.154548 9.015661 9.904716 40 H 2.673985 13.224174 11.203549 8.584139 8.006876 41 H 4.600515 10.744657 8.888657 6.237831 6.164508 42 H 11.052890 5.194037 2.567932 4.798252 6.240314 43 H 11.330579 4.807527 3.518179 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614223 2.249158 0.000000 39 H 8.328830 4.697410 2.460373 0.000000 40 H 6.550601 6.333406 4.958905 4.301268 0.000000 41 H 4.134842 4.787078 4.295933 4.958191 2.483075 42 H 2.486737 7.484864 8.832310 10.686544 8.928423 43 H 3.237851 6.969147 8.527010 10.582978 9.506626 41 42 43 41 H 0.000000 42 H 6.577365 0.000000 43 H 7.127011 1.780559 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): 0.3272167 0.0637437 0.0618389 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 2865.8973907407 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 920 278. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3418 2676. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 2 cycles NFock= 2 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 -0.000000026 -0.000000158 -0.000001047 2 9 -0.000000182 0.000001492 0.000000315 3 9 -0.000000125 0.000001370 0.000000870 4 8 -0.000000143 0.000000905 -0.000000955 5 1 -0.000000196 0.000001341 -0.000001083 6 7 -0.000000315 0.000002678 -0.000000205 7 7 -0.000000280 0.000002000 -0.000000828 8 7 -0.000000216 0.000001724 -0.000000372 9 7 0.000000076 -0.000000729 -0.000000002 10 7 0.000000468 -0.000003894 0.000001038 11 6 -0.000000299 0.000002638 -0.000000753 12 6 -0.000000225 0.000002135 -0.000000051 13 6 -0.000000133 0.000001043 -0.000000315 14 6 -0.000000120 0.000000841 -0.000000377 15 6 -0.000000116 0.000000948 0.000000174 16 6 -0.000000097 0.000001086 0.000000044 17 6 -0.000000099 0.000001310 0.000000484 18 6 -0.000000092 0.000001300 0.000001108 19 6 -0.000000037 0.000001232 0.000001243 20 6 -0.000000107 0.000001185 0.000000767 21 6 -0.000000016 0.000000258 -0.000000043 22 6 -0.000000003 -0.000000222 -0.000000331 23 6 0.000000052 -0.000000870 -0.000000888 24 6 0.000000118 -0.000001115 -0.000000333 25 6 0.000000191 -0.000001716 -0.000000082 26 6 0.000000247 -0.000002180 -0.000000336 27 6 0.000000374 -0.000002564 -0.000000066 28 6 0.000000310 -0.000002802 0.000000593 29 6 0.000000178 -0.000002511 0.000000931 30 6 0.000000181 -0.000001811 0.000000561 31 6 0.000000508 -0.000003591 0.000000402 32 1 -0.000000376 0.000002978 -0.000000999 33 1 -0.000000208 0.000001987 0.000000371 34 1 -0.000000140 0.000001068 -0.000000456 35 1 -0.000000074 0.000001157 0.000001465 36 1 0.000000006 0.000000069 0.000000283 37 1 0.000000056 -0.000001094 -0.000001227 38 1 0.000000218 -0.000002084 -0.000000875 39 1 0.000000363 -0.000003073 -0.000000420 40 1 0.000000317 -0.000002550 0.000001249 41 1 0.000000183 -0.000001513 0.000000781 42 1 -0.000000094 0.000000901 0.000000094 43 1 -0.000000124 0.000000831 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003894 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000054 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 198 DE= 2.23D-11 DEPred=-7.11D-12 R=-3.14D+00 Trust test=-3.14D+00 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-7.59368163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.40201 0.59799 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 -0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 -0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.597113D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618116 5.312590 7.284428 2 9 0 -1.113995 7.942144 3.832617 3 9 0 3.890605 9.618379 3.870332 4 8 0 3.106214 5.627729 4.901539 5 1 0 3.255428 5.388008 3.965259 6 7 0 5.272913 7.439829 0.955624 7 7 0 4.363237 6.039333 2.465095 8 7 0 4.956401 7.080640 3.087590 9 7 0 2.048748 7.544106 8.478211 10 7 0 -0.372936 9.400896 15.457659 11 6 0 4.576197 6.301035 1.187998 12 6 0 5.490163 7.904700 2.173835 13 6 0 4.935428 7.172730 4.539299 14 6 0 3.532496 6.929897 5.061230 15 6 0 2.417086 8.010128 4.922024 16 6 0 1.059373 7.519475 4.584766 17 6 0 0.115837 8.375090 4.148251 18 6 0 0.349413 9.805998 4.257558 19 6 0 1.638419 10.186035 4.202718 20 6 0 2.662355 9.349266 4.360359 21 6 0 3.065467 7.582002 6.293759 22 6 0 2.282564 6.923119 7.359867 23 6 0 0.985105 5.532056 8.862339 24 6 0 1.313415 6.768398 9.347572 25 6 0 0.950694 7.317983 10.667573 26 6 0 0.329397 6.523583 11.640435 27 6 0 -0.014626 7.054597 12.873232 28 6 0 0.265964 8.398116 13.149937 29 6 0 0.891158 9.200919 12.189849 30 6 0 1.229472 8.659373 10.958735 31 6 0 -0.087941 8.953642 14.428297 32 1 0 4.216050 5.648222 0.406191 33 1 0 6.011153 8.812945 2.439984 34 1 0 0.827462 6.468520 4.705277 35 1 0 -0.477374 10.443516 4.565408 36 1 0 3.693270 8.374087 6.689694 37 1 0 0.411216 4.748243 9.334509 38 1 0 0.117432 5.478738 11.441351 39 1 0 -0.494670 6.436537 13.623413 40 1 0 1.106681 10.240163 12.411384 41 1 0 1.713357 9.271431 10.207033 42 1 0 5.320193 8.149250 4.822496 43 1 0 5.578060 6.392549 4.956271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127766 0.000000 3 F 5.946434 5.277993 0.000000 4 O 2.826996 4.930444 4.195706 0.000000 5 H 3.701805 5.062911 4.278844 0.977932 0.000000 6 N 7.611599 7.022962 3.892606 4.852683 4.163906 7 N 5.593730 5.957422 3.873970 2.772325 1.975337 8 N 5.646556 6.176322 2.861595 2.970615 2.555115 9 N 2.567143 5.634086 5.378438 4.193247 5.145053 10 N 9.353088 11.739622 12.348734 11.737672 12.702109 11 C 6.847899 6.485795 4.320847 4.050257 3.207994 12 C 6.915919 6.809395 2.893680 4.278806 3.812739 13 C 4.690459 6.138966 2.742329 2.421625 2.517370 14 C 3.350096 4.911620 2.962164 1.379442 1.911894 15 C 3.673692 3.695939 2.421526 2.480150 2.914400 16 C 3.531389 2.338355 3.596066 2.805104 3.122435 17 C 4.633719 1.341475 3.983953 4.130108 4.337416 18 C 5.564375 2.407507 3.567238 5.047039 5.296131 19 C 5.766092 3.570407 2.346286 4.839518 5.068745 20 C 5.092678 4.064397 1.349499 3.786783 4.024849 21 C 2.868184 4.863623 3.271190 2.399817 3.204935 22 C 1.743842 5.001651 4.693302 2.898243 3.850506 23 C 1.714255 5.959266 7.075316 4.494017 5.399677 24 C 2.543381 6.138789 6.690625 4.927724 5.886101 25 C 3.989076 7.167227 7.754830 6.383602 7.345585 26 C 4.701287 8.065837 9.090351 7.343432 8.292136 27 C 6.077431 9.150359 10.142782 8.678911 9.634457 28 C 6.764095 9.429987 10.036839 9.153040 10.117112 29 C 6.301645 8.686109 8.853549 8.413895 9.368669 30 C 4.985232 7.535769 7.631958 7.028702 7.982170 31 C 8.197729 10.693191 11.302271 10.584113 11.548464 32 H 7.360166 6.738832 5.279047 4.630368 3.695602 33 H 7.417539 7.312007 2.681667 4.964224 4.653028 34 H 2.934847 2.588891 4.472314 2.436834 2.758651 35 H 6.173374 2.683119 4.499247 6.012229 6.312856 36 H 3.746029 5.608855 3.088043 3.329357 4.065824 37 H 2.444980 6.542025 8.104419 5.261913 6.109639 38 H 4.422632 8.091824 9.417739 7.191952 8.108466 39 H 6.775681 9.925225 11.156941 9.470566 10.413577 40 H 7.129391 9.154646 9.004800 9.037170 9.974846 41 H 4.921698 7.098880 6.709289 6.585202 7.511238 42 H 5.273815 6.513181 2.260238 3.356489 3.552825 43 H 4.718875 6.960420 3.799045 2.588043 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616552 6.142315 0.000000 10 N 15.685357 14.231591 13.667627 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191559 14.597072 13 C 3.609427 2.431936 1.454778 4.897537 12.343178 14 C 4.488327 2.867604 2.438336 3.775516 11.377345 15 C 4.920703 3.702437 3.267601 3.605456 10.987177 16 C 5.561558 4.195157 4.197730 4.017261 11.127042 17 C 6.137020 5.131197 5.121685 4.814066 11.366349 18 C 6.382975 5.788910 5.479118 5.081123 11.230680 19 C 5.594177 5.257291 4.679315 5.042618 11.460178 20 C 4.696081 4.176204 3.468321 4.537822 11.505031 21 C 5.778297 4.326974 3.755864 2.409768 9.955303 22 C 7.086854 5.391574 5.042476 1.300380 8.874982 23 C 9.194620 7.252161 7.177536 2.308080 7.765980 24 C 9.303399 7.563164 7.249567 1.377761 6.863453 25 C 10.631011 8.975581 8.576606 2.459708 5.388455 26 C 11.808600 10.034602 9.740156 3.741296 4.831501 27 C 13.043614 11.336921 10.975909 4.879892 3.508956 28 C 13.217001 11.684064 11.179748 5.072738 2.596025 29 C 12.186428 10.799158 10.191806 4.226264 3.509488 30 C 10.858127 9.424808 8.850837 2.840429 4.833000 31 C 14.578865 13.092913 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176775 33 H 2.152620 3.226325 2.129031 7.332856 14.510759 34 H 5.896216 4.207650 4.476576 4.108948 11.209528 35 H 7.424182 6.873111 6.558871 5.486155 10.942536 36 H 6.020604 4.873107 4.030342 2.567511 9.719340 37 H 10.054175 8.029585 8.069868 3.351359 7.730139 38 H 11.848010 9.945568 9.786064 4.095843 5.635114 39 H 13.955088 12.176415 11.879924 5.845407 3.488080 40 H 12.507350 11.277446 10.570528 4.860665 3.489044 41 H 10.080366 8.798064 8.124245 2.466772 5.651412 42 H 3.931693 3.305276 2.069824 4.942955 12.127862 43 H 4.146696 2.794014 2.086120 5.117244 12.439601 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060382 3.622119 1.516442 0.000000 15 C 4.639581 4.124010 2.681372 1.558979 0.000000 16 C 5.038916 5.058941 3.891799 2.586688 1.482521 17 C 5.741046 5.744820 4.982674 3.820428 2.455131 18 C 6.290681 5.863800 5.295754 4.364615 2.818145 19 C 5.728202 4.914956 4.479237 3.863548 2.420392 20 C 4.797747 3.855406 3.152172 2.664904 1.472724 21 C 5.476493 4.791352 2.596611 1.470540 1.576498 22 C 6.613600 6.176335 3.880154 2.616507 2.672595 23 C 8.507807 8.406014 6.081573 4.784516 4.870060 24 C 8.800161 8.378479 6.033403 4.829403 4.727098 25 C 10.200039 9.648555 7.311289 6.184449 5.969984 26 C 11.284426 10.870028 8.488995 7.328771 7.190640 27 C 12.577289 12.062440 9.693886 8.580502 8.369467 28 C 12.886576 12.165957 9.871603 8.846077 8.513308 29 C 11.959497 11.097367 8.888228 7.934194 7.521152 30 C 10.593848 9.792726 7.559985 6.563199 6.186584 31 C 14.286218 13.505086 11.233795 10.244269 9.875961 32 H 1.080321 3.136817 4.463654 4.876404 5.404407 33 H 3.152182 1.080358 2.873083 4.069463 4.440985 34 H 5.143181 5.496507 4.171192 2.767089 2.224958 35 H 7.355653 6.912069 6.324329 5.354476 3.798217 36 H 5.945230 4.882840 2.758698 2.182528 2.210378 37 H 9.280295 9.329210 7.024291 5.723890 5.842382 38 H 11.211067 10.983551 8.586095 7.380683 7.361927 39 H 13.430249 13.002559 10.608914 9.474832 9.309601 40 H 12.390265 11.378783 9.275676 8.418266 7.923429 41 H 9.917766 8.981340 6.849050 5.938968 5.478817 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900254 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631791 2.650238 22 C 3.090796 4.137318 4.655361 4.585753 3.876530 23 C 4.717306 5.573248 6.314642 6.618037 6.136130 24 C 4.828351 5.572126 6.005378 6.185094 5.775190 25 C 6.087114 6.657028 6.902178 7.105846 6.843746 26 C 7.162900 7.720525 8.079699 8.393255 8.150257 27 C 8.370678 8.825305 9.051661 9.365697 9.214160 28 C 8.646598 9.002967 9.003527 9.226755 9.159916 29 C 7.790561 8.120986 7.973760 8.082272 8.028703 30 C 6.477328 6.906786 6.855292 6.938422 6.787317 31 C 10.013404 10.298329 10.215758 10.443254 10.444330 32 H 5.561177 6.184705 6.860832 6.453646 5.634460 33 H 5.549168 6.153424 6.028683 4.910540 3.897425 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375733 3.700084 2.727556 37 H 5.537137 6.335498 7.166599 7.576997 7.139973 38 H 7.215582 7.847176 8.389630 8.767546 8.461565 39 H 9.234984 9.690686 9.989243 10.361384 10.210532 40 H 8.286153 8.528753 8.200417 8.226048 8.248201 41 H 5.925110 6.329639 6.127182 6.074036 5.923703 42 H 4.313667 5.252707 5.269974 4.253008 2.952577 43 H 4.671885 5.866791 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098629 4.722050 3.021737 2.507079 1.401264 27 C 7.283858 5.974242 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489406 5.518434 4.953959 3.764837 2.422049 30 C 5.127729 4.132243 3.772891 2.485695 1.400650 31 C 8.831539 7.726902 6.621070 5.705511 4.230506 32 H 6.302921 7.329211 9.053118 9.467227 10.897092 33 H 5.004384 6.455932 8.790450 8.600214 9.774271 34 H 2.961720 3.061181 4.264151 4.677284 6.023766 35 H 4.871055 5.274415 6.687667 6.291463 7.003196 36 H 1.085495 2.131791 4.486834 3.912322 4.945766 37 H 4.931673 3.482993 1.080118 2.212501 2.944768 38 H 6.293833 4.840718 2.721582 2.734504 2.162378 39 H 8.228638 6.868900 5.067114 4.654258 3.406319 40 H 6.951834 6.156566 5.897183 4.634957 3.406515 41 H 4.471698 3.734290 4.039985 2.676527 2.147024 42 H 2.751395 4.143530 6.477888 6.199786 7.344962 43 H 3.084931 4.113280 6.090407 6.132861 7.408638 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919755 13.240228 13.622340 12.748771 11.372900 33 H 11.053136 12.175979 12.160689 11.019289 9.770218 34 H 6.953239 8.232138 8.680490 7.967992 6.638312 35 H 8.128515 8.984366 8.856091 7.845319 6.853547 36 H 6.264969 7.329781 7.313121 6.227936 4.937246 37 H 2.911327 4.245371 5.282061 5.311275 4.313304 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604367 9.719718 9.744406 8.660269 7.392405 43 H 8.499628 9.715695 9.968792 9.065244 7.751018 31 32 33 34 35 31 C 0.000000 32 H 15.035611 0.000000 33 H 13.451333 4.168234 0.000000 34 H 10.077247 5.535120 6.123604 0.000000 35 H 9.982382 7.894438 7.019770 4.186018 0.000000 36 H 8.632462 6.869210 4.860577 3.972651 5.117558 37 H 6.624290 9.746876 9.768089 4.956047 7.481313 38 H 4.586826 11.772942 11.263991 6.845328 8.501847 39 H 2.673777 14.053728 13.154547 9.015665 9.904727 40 H 2.673985 13.224173 11.203553 8.584133 8.006867 41 H 4.600514 10.744655 8.888661 6.237824 6.164496 42 H 11.052890 5.194037 2.567932 4.798252 6.240315 43 H 11.330580 4.807527 3.518178 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614220 2.249160 0.000000 39 H 8.328829 4.697410 2.460373 0.000000 40 H 6.550604 6.333405 4.958905 4.301268 0.000000 41 H 4.134846 4.787076 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832305 10.686541 8.928428 43 H 3.237852 6.969145 8.527003 10.582973 9.506633 41 42 43 41 H 0.000000 42 H 6.577370 0.000000 43 H 7.127018 1.780559 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): 0.3272168 0.0637437 0.0618389 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 2865.8974124350 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2854 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2928 1772. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 Conv=0.10D-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 -0.000000032 -0.000000161 -0.000001028 2 9 -0.000000151 0.000001501 0.000000337 3 9 -0.000000119 0.000001373 0.000000848 4 8 -0.000000149 0.000000932 -0.000000961 5 1 -0.000000191 0.000001341 -0.000001081 6 7 -0.000000304 0.000002713 -0.000000220 7 7 -0.000000258 0.000002009 -0.000000842 8 7 -0.000000201 0.000001727 -0.000000389 9 7 0.000000075 -0.000000736 -0.000000005 10 7 0.000000485 -0.000003921 0.000000961 11 6 -0.000000335 0.000002582 -0.000000708 12 6 -0.000000234 0.000002138 -0.000000018 13 6 -0.000000131 0.000001046 -0.000000342 14 6 -0.000000130 0.000000819 -0.000000385 15 6 -0.000000086 0.000000921 0.000000164 16 6 -0.000000133 0.000001110 0.000000025 17 6 -0.000000109 0.000001323 0.000000472 18 6 -0.000000094 0.000001248 0.000001130 19 6 -0.000000103 0.000001311 0.000001218 20 6 -0.000000069 0.000001154 0.000000819 21 6 -0.000000037 0.000000263 -0.000000038 22 6 0.000000013 -0.000000216 -0.000000319 23 6 0.000000068 -0.000000869 -0.000000897 24 6 0.000000096 -0.000001108 -0.000000317 25 6 0.000000194 -0.000001716 -0.000000076 26 6 0.000000225 -0.000002150 -0.000000431 27 6 0.000000278 -0.000002812 -0.000000165 28 6 0.000000349 -0.000002874 0.000000437 29 6 0.000000354 -0.000002383 0.000000742 30 6 0.000000238 -0.000001894 0.000000532 31 6 0.000000374 -0.000003385 0.000000895 32 1 -0.000000375 0.000002974 -0.000001012 33 1 -0.000000208 0.000001996 0.000000370 34 1 -0.000000136 0.000001049 -0.000000449 35 1 -0.000000058 0.000001145 0.000001458 36 1 0.000000014 0.000000068 0.000000289 37 1 0.000000061 -0.000001088 -0.000001232 38 1 0.000000184 -0.000002055 -0.000000870 39 1 0.000000312 -0.000003063 -0.000000385 40 1 0.000000343 -0.000002522 0.000001298 41 1 0.000000204 -0.000001522 0.000000810 42 1 -0.000000095 0.000000900 0.000000097 43 1 -0.000000128 0.000000833 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003921 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000016 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 199 DE= -3.64D-11 DEPred=-8.60D-12 R= 4.23D+00 Trust test= 4.23D+00 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.49079060D-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: 0.90304 0.09696 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 0.00000 -0.00000 0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 0.00000 -0.00000 2.06623 R21 2.94604 -0.00000 -0.00000 0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 -0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 -0.00000 0.00000 0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 0.00000 -0.00000 2.05692 R31 2.51659 0.00000 0.00000 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-3.13370 D90 0.01648 -0.00000 -0.00000 -0.00000 -0.00000 0.01648 D91 0.00695 0.00000 -0.00000 -0.00000 -0.00000 0.00695 D92 -3.12606 -0.00000 -0.00000 -0.00000 -0.00000 -3.12606 D93 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D96 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12955 -0.00000 0.00000 -0.00000 0.00000 3.12955 D100 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 -0.00000 0.00000 0.00000 -3.14059 D103 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 -0.00000 0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 -0.00000 0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 -0.00000 0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.530666D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618113 5.312592 7.284427 2 9 0 -1.113995 7.942143 3.832615 3 9 0 3.890604 9.618380 3.870332 4 8 0 3.106214 5.627729 4.901539 5 1 0 3.255430 5.388008 3.965260 6 7 0 5.272914 7.439828 0.955625 7 7 0 4.363241 6.039331 2.465096 8 7 0 4.956402 7.080641 3.087591 9 7 0 2.048747 7.544106 8.478211 10 7 0 -0.372932 9.400895 15.457661 11 6 0 4.576201 6.301033 1.187999 12 6 0 5.490162 7.904701 2.173836 13 6 0 4.935427 7.172732 4.539300 14 6 0 3.532495 6.929898 5.061230 15 6 0 2.417085 8.010128 4.922023 16 6 0 1.059373 7.519474 4.584765 17 6 0 0.115837 8.375090 4.148249 18 6 0 0.349412 9.805998 4.257556 19 6 0 1.638417 10.186035 4.202717 20 6 0 2.662354 9.349266 4.360358 21 6 0 3.065466 7.582003 6.293759 22 6 0 2.282562 6.923120 7.359866 23 6 0 0.985103 5.532057 8.862338 24 6 0 1.313414 6.768399 9.347572 25 6 0 0.950693 7.317983 10.667573 26 6 0 0.329396 6.523583 11.640435 27 6 0 -0.014627 7.054597 12.873232 28 6 0 0.265966 8.398115 13.149938 29 6 0 0.891161 9.200918 12.189851 30 6 0 1.229474 8.659372 10.958736 31 6 0 -0.087938 8.953641 14.428298 32 1 0 4.216057 5.648218 0.406193 33 1 0 6.011149 8.812947 2.439984 34 1 0 0.827462 6.468520 4.705275 35 1 0 -0.477376 10.443515 4.565406 36 1 0 3.693268 8.374088 6.689694 37 1 0 0.411213 4.748244 9.334507 38 1 0 0.117428 5.478740 11.441350 39 1 0 -0.494671 6.436537 13.623412 40 1 0 1.106686 10.240161 12.411386 41 1 0 1.713360 9.271430 10.207035 42 1 0 5.320192 8.149252 4.822496 43 1 0 5.578060 6.392551 4.956273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127764 0.000000 3 F 5.946434 5.277993 0.000000 4 O 2.826996 4.930444 4.195706 0.000000 5 H 3.701805 5.062912 4.278844 0.977932 0.000000 6 N 7.611599 7.022962 3.892606 4.852683 4.163906 7 N 5.593731 5.957425 3.873972 2.772325 1.975337 8 N 5.646556 6.176323 2.861595 2.970615 2.555115 9 N 2.567143 5.634087 5.378439 4.193247 5.145053 10 N 9.353088 11.739627 12.348735 11.737672 12.702109 11 C 6.847899 6.485797 4.320849 4.050256 3.207994 12 C 6.915919 6.809394 2.893679 4.278805 3.812738 13 C 4.690460 6.138966 2.742329 2.421625 2.517370 14 C 3.350096 4.911620 2.962164 1.379442 1.911894 15 C 3.673691 3.695938 2.421526 2.480150 2.914401 16 C 3.531387 2.338355 3.596066 2.805104 3.122436 17 C 4.633717 1.341475 3.983953 4.130108 4.337417 18 C 5.564373 2.407507 3.567238 5.047039 5.296132 19 C 5.766091 3.570407 2.346286 4.839518 5.068746 20 C 5.092677 4.064397 1.349499 3.786783 4.024849 21 C 2.868184 4.863623 3.271190 2.399817 3.204935 22 C 1.743842 5.001651 4.693302 2.898243 3.850506 23 C 1.714255 5.959265 7.075316 4.494018 5.399677 24 C 2.543381 6.138790 6.690625 4.927724 5.886102 25 C 3.989076 7.167229 7.754831 6.383602 7.345585 26 C 4.701287 8.065838 9.090351 7.343432 8.292136 27 C 6.077431 9.150361 10.142782 8.678911 9.634457 28 C 6.764095 9.429991 10.036839 9.153040 10.117112 29 C 6.301645 8.686113 8.853549 8.413895 9.368669 30 C 4.985232 7.535773 7.631958 7.028702 7.982170 31 C 8.197729 10.693196 11.302271 10.584113 11.548464 32 H 7.360167 6.738836 5.279049 4.630368 3.695601 33 H 7.417538 7.312004 2.681665 4.964223 4.653027 34 H 2.934846 2.588891 4.472314 2.436834 2.758652 35 H 6.173372 2.683119 4.499247 6.012229 6.312857 36 H 3.746029 5.608856 3.088043 3.329357 4.065824 37 H 2.444980 6.542024 8.104419 5.261913 6.109639 38 H 4.422632 8.091824 9.417739 7.191952 8.108466 39 H 6.775681 9.925227 11.156941 9.470566 10.413577 40 H 7.129391 9.154651 9.004800 9.037170 9.974846 41 H 4.921698 7.098885 6.709290 6.585201 7.511238 42 H 5.273816 6.513181 2.260238 3.356489 3.552825 43 H 4.718876 6.960420 3.799045 2.588043 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616553 6.142315 0.000000 10 N 15.685357 14.231591 13.667627 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418376 12 C 1.321871 2.198724 1.341240 7.191558 14.597071 13 C 3.609427 2.431936 1.454778 4.897536 12.343177 14 C 4.488327 2.867604 2.438336 3.775516 11.377345 15 C 4.920703 3.702439 3.267601 3.605457 10.987179 16 C 5.561558 4.195160 4.197730 4.017262 11.127045 17 C 6.137020 5.131200 5.121686 4.814067 11.366353 18 C 6.382976 5.788913 5.479119 5.081124 11.230684 19 C 5.594178 5.257294 4.679316 5.042620 11.460181 20 C 4.696082 4.176207 3.468322 4.537822 11.505032 21 C 5.778297 4.326975 3.755864 2.409768 9.955303 22 C 7.086854 5.391575 5.042476 1.300380 8.874982 23 C 9.194620 7.252161 7.177536 2.308080 7.765981 24 C 9.303399 7.563164 7.249567 1.377761 6.863453 25 C 10.631011 8.975581 8.576606 2.459708 5.388455 26 C 11.808600 10.034602 9.740156 3.741296 4.831502 27 C 13.043614 11.336921 10.975909 4.879892 3.508956 28 C 13.217001 11.684065 11.179748 5.072738 2.596025 29 C 12.186428 10.799158 10.191805 4.226264 3.509488 30 C 10.858127 9.424809 8.850837 2.840428 4.833000 31 C 14.578865 13.092914 12.552495 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570245 16.176777 33 H 2.152620 3.226325 2.129031 7.332855 14.510758 34 H 5.896216 4.207652 4.476577 4.108950 11.209531 35 H 7.424182 6.873114 6.558872 5.486157 10.942541 36 H 6.020604 4.873108 4.030343 2.567511 9.719340 37 H 10.054175 8.029585 8.069869 3.351359 7.730139 38 H 11.848010 9.945568 9.786064 4.095843 5.635114 39 H 13.955088 12.176416 11.879924 5.845407 3.488080 40 H 12.507350 11.277447 10.570527 4.860665 3.489044 41 H 10.080366 8.798064 8.124245 2.466772 5.651412 42 H 3.931693 3.305276 2.069824 4.942955 12.127861 43 H 4.146696 2.794013 2.086120 5.117243 12.439598 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639582 4.124009 2.681372 1.558979 0.000000 16 C 5.038918 5.058940 3.891799 2.586688 1.482521 17 C 5.741049 5.744819 4.982674 3.820428 2.455131 18 C 6.290684 5.863799 5.295754 4.364615 2.818145 19 C 5.728205 4.914955 4.479237 3.863548 2.420392 20 C 4.797749 3.855405 3.152172 2.664904 1.472724 21 C 5.476494 4.791352 2.596611 1.470540 1.576498 22 C 6.613601 6.176335 3.880154 2.616507 2.672595 23 C 8.507807 8.406013 6.081573 4.784516 4.870060 24 C 8.800161 8.378478 6.033403 4.829403 4.727099 25 C 10.200040 9.648554 7.311289 6.184449 5.969985 26 C 11.284427 10.870027 8.488995 7.328771 7.190641 27 C 12.577290 12.062440 9.693886 8.580502 8.369467 28 C 12.886577 12.165957 9.871602 8.846077 8.513309 29 C 11.959498 11.097367 8.888226 7.934193 7.521153 30 C 10.593849 9.792725 7.559984 6.563198 6.186585 31 C 14.286219 13.505085 11.233794 10.244269 9.875962 32 H 1.080321 3.136817 4.463654 4.876405 5.404409 33 H 3.152183 1.080358 2.873084 4.069462 4.440983 34 H 5.143183 5.496506 4.171192 2.767089 2.224958 35 H 7.355656 6.912068 6.324329 5.354476 3.798217 36 H 5.945231 4.882840 2.758698 2.182528 2.210378 37 H 9.280295 9.329210 7.024291 5.723890 5.842382 38 H 11.211067 10.983551 8.586095 7.380683 7.361927 39 H 13.430249 13.002559 10.608914 9.474832 9.309601 40 H 12.390266 11.378782 9.275674 8.418266 7.923431 41 H 9.917767 8.981340 6.849049 5.938967 5.478819 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900254 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058229 3.631791 2.650238 22 C 3.090796 4.137318 4.655361 4.585754 3.876530 23 C 4.717306 5.573247 6.314641 6.618036 6.136129 24 C 4.828352 5.572127 6.005379 6.185095 5.775190 25 C 6.087115 6.657030 6.902180 7.105847 6.843746 26 C 7.162901 7.720526 8.079700 8.393256 8.150257 27 C 8.370680 8.825307 9.051663 9.365698 9.214161 28 C 8.646600 9.002970 9.003530 9.226757 9.159917 29 C 7.790564 8.120990 7.973764 8.082274 8.028704 30 C 6.477331 6.906789 6.855295 6.938424 6.787318 31 C 10.013407 10.298333 10.215762 10.443257 10.444331 32 H 5.561179 6.184708 6.860836 6.453650 5.634463 33 H 5.549166 6.153422 6.028680 4.910538 3.897423 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375733 3.700084 2.727556 37 H 5.537137 6.335497 7.166598 7.576997 7.139972 38 H 7.215582 7.847175 8.389629 8.767545 8.461565 39 H 9.234985 9.690687 9.989244 10.361385 10.210532 40 H 8.286156 8.528758 8.200422 8.226052 8.248203 41 H 5.925113 6.329643 6.127187 6.074039 5.923704 42 H 4.313666 5.252706 5.269974 4.253008 2.952577 43 H 4.671885 5.866791 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098629 4.722050 3.021737 2.507079 1.401264 27 C 7.283858 5.974242 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489406 5.518434 4.953959 3.764837 2.422049 30 C 5.127729 4.132243 3.772891 2.485695 1.400650 31 C 8.831539 7.726902 6.621070 5.705511 4.230507 32 H 6.302922 7.329212 9.053118 9.467228 10.897093 33 H 5.004383 6.455931 8.790450 8.600213 9.774270 34 H 2.961720 3.061182 4.264151 4.677285 6.023767 35 H 4.871056 5.274415 6.687667 6.291464 7.003198 36 H 1.085495 2.131791 4.486834 3.912322 4.945766 37 H 4.931673 3.482993 1.080118 2.212501 2.944768 38 H 6.293833 4.840718 2.721582 2.734504 2.162378 39 H 8.228638 6.868900 5.067114 4.654258 3.406319 40 H 6.951833 6.156566 5.897183 4.634957 3.406515 41 H 4.471697 3.734290 4.039985 2.676527 2.147024 42 H 2.751395 4.143530 6.477888 6.199785 7.344961 43 H 3.084930 4.113280 6.090407 6.132860 7.408637 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919756 13.240229 13.622342 12.748773 11.372902 33 H 11.053135 12.175977 12.160687 11.019287 9.770217 34 H 6.953239 8.232139 8.680492 7.967994 6.638315 35 H 8.128517 8.984368 8.856095 7.845324 6.853552 36 H 6.264969 7.329781 7.313120 6.227935 4.937245 37 H 2.911327 4.245371 5.282061 5.311275 4.313304 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604367 9.719718 9.744405 8.660268 7.392404 43 H 8.499628 9.715693 9.968790 9.065241 7.751016 31 32 33 34 35 31 C 0.000000 32 H 15.035612 0.000000 33 H 13.451332 4.168234 0.000000 34 H 10.077250 5.535122 6.123602 0.000000 35 H 9.982386 7.894443 7.019767 4.186018 0.000000 36 H 8.632462 6.869211 4.860576 3.972651 5.117558 37 H 6.624290 9.746876 9.768088 4.956047 7.481312 38 H 4.586826 11.772943 11.263990 6.845328 8.501847 39 H 2.673777 14.053729 13.154546 9.015666 9.904729 40 H 2.673985 13.224175 11.203551 8.584136 8.006873 41 H 4.600515 10.744657 8.888659 6.237826 6.164502 42 H 11.052889 5.194037 2.567932 4.798252 6.240315 43 H 11.330578 4.807526 3.518180 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614221 2.249160 0.000000 39 H 8.328829 4.697410 2.460373 0.000000 40 H 6.550603 6.333405 4.958905 4.301268 0.000000 41 H 4.134845 4.787077 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832306 10.686541 8.928426 43 H 3.237851 6.969146 8.527003 10.582973 9.506630 41 42 43 41 H 0.000000 42 H 6.577368 0.000000 43 H 7.127015 1.780559 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): 0.3272166 0.0637437 0.0618389 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 2865.8973262142 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1794 1302. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2267 208. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 1 cycles NFock= 1 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 0.000000031 -0.000000206 -0.000001001 2 9 -0.000000169 0.000001526 0.000000357 3 9 -0.000000128 0.000001351 0.000000842 4 8 -0.000000137 0.000000888 -0.000000954 5 1 -0.000000237 0.000001360 -0.000001092 6 7 -0.000000287 0.000002683 -0.000000207 7 7 -0.000000488 0.000002139 -0.000000849 8 7 -0.000000115 0.000001645 -0.000000369 9 7 -0.000000029 -0.000000684 -0.000000062 10 7 0.000000375 -0.000003886 0.000000920 11 6 -0.000000458 0.000002745 -0.000000758 12 6 -0.000000037 0.000001990 -0.000000027 13 6 -0.000000095 0.000001007 -0.000000336 14 6 -0.000000112 0.000000830 -0.000000380 15 6 -0.000000076 0.000000948 0.000000195 16 6 -0.000000116 0.000001089 0.000000013 17 6 -0.000000145 0.000001312 0.000000466 18 6 -0.000000070 0.000001315 0.000001136 19 6 -0.000000038 0.000001214 0.000001270 20 6 -0.000000118 0.000001213 0.000000734 21 6 -0.000000002 0.000000262 -0.000000051 22 6 0.000000017 -0.000000208 -0.000000290 23 6 0.000000099 -0.000000902 -0.000000859 24 6 0.000000119 -0.000001107 -0.000000367 25 6 0.000000206 -0.000001723 -0.000000052 26 6 0.000000306 -0.000002183 -0.000000358 27 6 0.000000337 -0.000002715 -0.000000118 28 6 0.000000328 -0.000002861 0.000000453 29 6 0.000000219 -0.000002416 0.000000799 30 6 0.000000187 -0.000001849 0.000000528 31 6 0.000000483 -0.000003465 0.000000775 32 1 -0.000000432 0.000003014 -0.000001006 33 1 -0.000000145 0.000001956 0.000000379 34 1 -0.000000145 0.000001046 -0.000000451 35 1 -0.000000062 0.000001150 0.000001482 36 1 0.000000013 0.000000062 0.000000283 37 1 0.000000076 -0.000001094 -0.000001227 38 1 0.000000231 -0.000002075 -0.000000857 39 1 0.000000344 -0.000003068 -0.000000388 40 1 0.000000297 -0.000002519 0.000001269 41 1 0.000000183 -0.000001516 0.000000797 42 1 -0.000000081 0.000000906 0.000000102 43 1 -0.000000133 0.000000828 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003886 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000529 RMS 0.000000141 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 200 Trust test= 0.00D+00 RLast= 7.51D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-5.88966677D-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: 0.07736 0.92264 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R17 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 -0.00000 0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 -0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 0.00000 2.54439 R27 2.04651 0.00000 -0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 0.00000 -0.00000 2.54164 R30 2.05692 0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 0.00000 -0.00000 2.51659 R32 2.79248 0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 -0.00000 -0.00000 0.00000 -0.00000 2.05129 R34 2.58539 -0.00000 0.00000 -0.00000 -0.00000 2.58539 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 0.00000 0.00000 -0.00000 0.00000 2.78759 R37 2.64801 0.00000 0.00000 0.00000 0.00000 2.64801 R38 2.64685 -0.00000 0.00000 -0.00000 -0.00000 2.64685 R39 2.61856 -0.00000 -0.00000 -0.00000 -0.00000 2.61856 R40 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 -0.00000 -0.00000 0.00000 0.00000 2.64585 R42 2.04860 0.00000 -0.00000 0.00000 -0.00000 2.04860 R43 2.64368 -0.00000 -0.00000 0.00000 -0.00000 2.64368 R44 2.71757 -0.00000 -0.00000 0.00000 -0.00000 2.71757 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 -0.00000 0.00000 -0.00000 2.04890 R47 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 0.00000 0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 -0.00000 -0.00000 -0.00000 -0.00000 1.87034 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-0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.621702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618125 5.312586 7.284431 2 9 0 -1.113994 7.942145 3.832627 3 9 0 3.890606 9.618378 3.870333 4 8 0 3.106216 5.627727 4.901539 5 1 0 3.255426 5.388008 3.965257 6 7 0 5.272909 7.439832 0.955621 7 7 0 4.363230 6.039338 2.465091 8 7 0 4.956399 7.080641 3.087587 9 7 0 2.048751 7.544104 8.478211 10 7 0 -0.372948 9.400902 15.457653 11 6 0 4.576189 6.301041 1.187994 12 6 0 5.490164 7.904700 2.173833 13 6 0 4.935429 7.172728 4.539296 14 6 0 3.532498 6.929895 5.061229 15 6 0 2.417089 8.010126 4.922027 16 6 0 1.059375 7.519474 4.584771 17 6 0 0.115839 8.375090 4.148259 18 6 0 0.349415 9.805998 4.257565 19 6 0 1.638421 10.186035 4.202723 20 6 0 2.662357 9.349265 4.360362 21 6 0 3.065472 7.582000 6.293761 22 6 0 2.282569 6.923116 7.359868 23 6 0 0.985112 5.532052 8.862341 24 6 0 1.313419 6.768396 9.347573 25 6 0 0.950695 7.317982 10.667573 26 6 0 0.329396 6.523583 11.640434 27 6 0 -0.014631 7.054599 12.873229 28 6 0 0.265959 8.398119 13.149933 29 6 0 0.891155 9.200921 12.189846 30 6 0 1.229472 8.659373 10.958733 31 6 0 -0.087950 8.953647 14.428291 32 1 0 4.216038 5.648232 0.406186 33 1 0 6.011158 8.812942 2.439983 34 1 0 0.827464 6.468519 4.705282 35 1 0 -0.477371 10.443515 4.565418 36 1 0 3.693276 8.374084 6.689695 37 1 0 0.411225 4.748239 9.334512 38 1 0 0.117431 5.478739 11.441351 39 1 0 -0.494675 6.436540 13.623410 40 1 0 1.106677 10.240165 12.411380 41 1 0 1.713359 9.271430 10.207032 42 1 0 5.320196 8.149248 4.822493 43 1 0 5.578062 6.392546 4.956266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127769 0.000000 3 F 5.946434 5.277993 0.000000 4 O 2.826996 4.930444 4.195706 0.000000 5 H 3.701804 5.062908 4.278842 0.977932 0.000000 6 N 7.611600 7.022963 3.892604 4.852685 4.163908 7 N 5.593729 5.957417 3.873965 2.772325 1.975338 8 N 5.646556 6.176322 2.861593 2.970615 2.555116 9 N 2.567143 5.634080 5.378437 4.193247 5.145052 10 N 9.353088 11.739606 12.348732 11.737673 12.702109 11 C 6.847899 6.485791 4.320843 4.050257 3.207996 12 C 6.915920 6.809398 2.893680 4.278807 3.812741 13 C 4.690458 6.138966 2.742329 2.421625 2.517371 14 C 3.350096 4.911620 2.962164 1.379442 1.911894 15 C 3.673693 3.695938 2.421526 2.480150 2.914399 16 C 3.531391 2.338355 3.596066 2.805104 3.122432 17 C 4.633722 1.341475 3.983953 4.130108 4.337414 18 C 5.564377 2.407507 3.567238 5.047039 5.296129 19 C 5.766094 3.570407 2.346286 4.839518 5.068743 20 C 5.092679 4.064397 1.349499 3.786783 4.024847 21 C 2.868184 4.863623 3.271190 2.399817 3.204935 22 C 1.743842 5.001650 4.693302 2.898243 3.850505 23 C 1.714255 5.959264 7.075316 4.494017 5.399676 24 C 2.543381 6.138783 6.690624 4.927725 5.886101 25 C 3.989076 7.167218 7.754829 6.383603 7.345585 26 C 4.701287 8.065826 9.090349 7.343432 8.292136 27 C 6.077431 9.150346 10.142780 8.678911 9.634457 28 C 6.764095 9.429973 10.036837 9.153040 10.117112 29 C 6.301645 8.686096 8.853546 8.413895 9.368668 30 C 4.985232 7.535758 7.631956 7.028702 7.982169 31 C 8.197729 10.693176 11.302268 10.584113 11.548464 32 H 7.360167 6.738826 5.279041 4.630369 3.695602 33 H 7.417540 7.312013 2.681672 4.964225 4.653030 34 H 2.934849 2.588891 4.472314 2.436834 2.758649 35 H 6.173377 2.683119 4.499247 6.012229 6.312854 36 H 3.746029 5.608855 3.088043 3.329357 4.065823 37 H 2.444980 6.542023 8.104419 5.261913 6.109638 38 H 4.422632 8.091815 9.417738 7.191953 8.108466 39 H 6.775681 9.925212 11.156940 9.470567 10.413577 40 H 7.129391 9.154632 9.004797 9.037171 9.974845 41 H 4.921698 7.098871 6.709287 6.585202 7.511237 42 H 5.273814 6.513181 2.260239 3.356489 3.552826 43 H 4.718873 6.960419 3.799045 2.588043 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616551 6.142316 0.000000 10 N 15.685357 14.231590 13.667629 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815396 15.418374 12 C 1.321871 2.198724 1.341240 7.191560 14.597074 13 C 3.609427 2.431936 1.454778 4.897538 12.343182 14 C 4.488328 2.867602 2.438336 3.775516 11.377346 15 C 4.920703 3.702433 3.267600 3.605454 10.987173 16 C 5.561559 4.195153 4.197729 4.017257 11.127033 17 C 6.137020 5.131191 5.121684 4.814061 11.366336 18 C 6.382975 5.788904 5.479117 5.081118 11.230666 19 C 5.594176 5.257285 4.679314 5.042615 11.460169 20 C 4.696081 4.176199 3.468320 4.537819 11.505025 21 C 5.778298 4.326973 3.755864 2.409768 9.955303 22 C 7.086855 5.391573 5.042477 1.300380 8.874982 23 C 9.194621 7.252160 7.177537 2.308080 7.765981 24 C 9.303400 7.563163 7.249567 1.377761 6.863453 25 C 10.631011 8.975580 8.576607 2.459708 5.388455 26 C 11.808601 10.034602 9.740157 3.741296 4.831502 27 C 13.043614 11.336921 10.975911 4.879892 3.508956 28 C 13.217001 11.684063 11.179749 5.072738 2.596025 29 C 12.186427 10.799156 10.191807 4.226264 3.509488 30 C 10.858127 9.424807 8.850838 2.840428 4.833000 31 C 14.578865 13.092913 12.552497 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570242 16.176772 33 H 2.152619 3.226325 2.129031 7.332859 14.510762 34 H 5.896218 4.207647 4.476577 4.108944 11.209520 35 H 7.424181 6.873105 6.558870 5.486150 10.942519 36 H 6.020604 4.873106 4.030342 2.567512 9.719342 37 H 10.054176 8.029584 8.069869 3.351359 7.730139 38 H 11.848012 9.945568 9.786066 4.095843 5.635114 39 H 13.955089 12.176416 11.879926 5.845407 3.488080 40 H 12.507348 11.277444 10.570528 4.860665 3.489044 41 H 10.080364 8.798061 8.124245 2.466772 5.651412 42 H 3.931693 3.305276 2.069823 4.942957 12.127866 43 H 4.146695 2.794016 2.086120 5.117247 12.439608 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060381 3.622120 1.516442 0.000000 15 C 4.639578 4.124012 2.681372 1.558979 0.000000 16 C 5.038914 5.058943 3.891799 2.586688 1.482521 17 C 5.741042 5.744823 4.982674 3.820428 2.455131 18 C 6.290676 5.863802 5.295754 4.364615 2.818145 19 C 5.728197 4.914957 4.479236 3.863548 2.420392 20 C 4.797743 3.855407 3.152172 2.664904 1.472724 21 C 5.476493 4.791353 2.596611 1.470540 1.576498 22 C 6.613600 6.176336 3.880155 2.616507 2.672594 23 C 8.507807 8.406015 6.081574 4.784516 4.870060 24 C 8.800160 8.378480 6.033404 4.829403 4.727096 25 C 10.200039 9.648556 7.311291 6.184449 5.969981 26 C 11.284426 10.870029 8.488998 7.328771 7.190637 27 C 12.577289 12.062442 9.693889 8.580502 8.369463 28 C 12.886575 12.165959 9.871606 8.846078 8.513304 29 C 11.959495 11.097368 8.888230 7.934194 7.521148 30 C 10.593847 9.792727 7.559987 6.563199 6.186581 31 C 14.286216 13.505087 11.233799 10.244270 9.875956 32 H 1.080321 3.136817 4.463654 4.876404 5.404404 33 H 3.152182 1.080358 2.873083 4.069465 4.440989 34 H 5.143180 5.496510 4.171192 2.767089 2.224958 35 H 7.355648 6.912072 6.324329 5.354476 3.798217 36 H 5.945229 4.882841 2.758698 2.182528 2.210378 37 H 9.280295 9.329211 7.024291 5.723890 5.842382 38 H 11.211068 10.983553 8.586098 7.380684 7.361925 39 H 13.430249 13.002561 10.608917 9.474833 9.309598 40 H 12.390262 11.378783 9.275678 8.418266 7.923425 41 H 9.917764 8.981341 6.849052 5.938967 5.478814 42 H 4.144755 2.665351 1.087123 2.177080 2.908143 43 H 3.900255 3.168007 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631792 2.650238 22 C 3.090795 4.137317 4.655360 4.585753 3.876529 23 C 4.717305 5.573247 6.314641 6.618036 6.136129 24 C 4.828348 5.572121 6.005373 6.185091 5.775188 25 C 6.087108 6.657020 6.902170 7.105840 6.843742 26 C 7.162894 7.720517 8.079691 8.393250 8.150254 27 C 8.370671 8.825295 9.051651 9.365690 9.214156 28 C 8.646591 9.002956 9.003516 9.226747 9.159911 29 C 7.790554 8.120975 7.973749 8.082263 8.028698 30 C 6.477322 6.906776 6.855283 6.938415 6.787313 31 C 10.013396 10.298317 10.215746 10.443246 10.444324 32 H 5.561172 6.184698 6.860824 6.453639 5.634454 33 H 5.549173 6.153430 6.028690 4.910546 3.897430 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375733 3.700084 2.727557 37 H 5.537137 6.335497 7.166599 7.576997 7.139973 38 H 7.215577 7.847169 8.389623 8.767541 8.461562 39 H 9.234977 9.690676 9.989233 10.361377 10.210528 40 H 8.286145 8.528742 8.200405 8.226039 8.248196 41 H 5.925104 6.329631 6.127173 6.074029 5.923699 42 H 4.313667 5.252707 5.269974 4.253009 2.952578 43 H 4.671885 5.866791 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098629 4.722050 3.021737 2.507079 1.401264 27 C 7.283858 5.974242 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489406 5.518434 4.953959 3.764837 2.422049 30 C 5.127729 4.132243 3.772891 2.485695 1.400650 31 C 8.831539 7.726902 6.621070 5.705511 4.230507 32 H 6.302919 7.329210 9.053117 9.467226 10.897090 33 H 5.004386 6.455934 8.790452 8.600216 9.774273 34 H 2.961720 3.061180 4.264149 4.677280 6.023760 35 H 4.871056 5.274414 6.687666 6.291458 7.003187 36 H 1.085495 2.131791 4.486835 3.912322 4.945767 37 H 4.931673 3.482993 1.080118 2.212501 2.944768 38 H 6.293834 4.840718 2.721581 2.734504 2.162378 39 H 8.228638 6.868901 5.067114 4.654258 3.406319 40 H 6.951833 6.156566 5.897183 4.634957 3.406515 41 H 4.471697 3.734290 4.039985 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199787 7.344964 43 H 3.084931 4.113281 6.090407 6.132864 7.408643 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919754 13.240226 13.622338 12.748768 11.372897 33 H 11.053139 12.175981 12.160692 11.019292 9.770220 34 H 6.953232 8.232131 8.680483 7.967984 6.638306 35 H 8.128506 8.984354 8.856077 7.845305 6.853536 36 H 6.264971 7.329782 7.313122 6.227937 4.937247 37 H 2.911326 4.245371 5.282061 5.311275 4.313304 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604370 9.719721 9.744409 8.660272 7.392408 43 H 8.499633 9.715701 9.968799 9.065250 7.751023 31 32 33 34 35 31 C 0.000000 32 H 15.035608 0.000000 33 H 13.451336 4.168234 0.000000 34 H 10.077239 5.535118 6.123608 0.000000 35 H 9.982366 7.894431 7.019776 4.186018 0.000000 36 H 8.632464 6.869209 4.860579 3.972650 5.117558 37 H 6.624290 9.746875 9.768090 4.956046 7.481313 38 H 4.586826 11.772942 11.263994 6.845323 8.501839 39 H 2.673777 14.053727 13.154550 9.015657 9.904715 40 H 2.673985 13.224169 11.203555 8.584126 8.006852 41 H 4.600515 10.744651 8.888663 6.237818 6.164486 42 H 11.052894 5.194036 2.567932 4.798253 6.240316 43 H 11.330587 4.807529 3.518176 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614222 2.249159 0.000000 39 H 8.328830 4.697410 2.460373 0.000000 40 H 6.550605 6.333405 4.958905 4.301268 0.000000 41 H 4.134847 4.787077 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832308 10.686544 8.928431 43 H 3.237852 6.969146 8.527008 10.582980 9.506639 41 42 43 41 H 0.000000 42 H 6.577372 0.000000 43 H 7.127022 1.780559 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): 0.3272171 0.0637437 0.0618389 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 2865.8976434966 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000011 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2303 1640. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2838 128. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 2 cycles NFock= 2 Conv=0.82D-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 -0.000000204 -0.000001030 2 9 -0.000000087 0.000001513 0.000000331 3 9 -0.000000081 0.000001382 0.000000862 4 8 -0.000000161 0.000000913 -0.000000970 5 1 -0.000000172 0.000001334 -0.000001081 6 7 -0.000000320 0.000002701 -0.000000144 7 7 -0.000000204 0.000001925 -0.000000833 8 7 -0.000000224 0.000001808 -0.000000329 9 7 0.000000103 -0.000000757 0.000000005 10 7 0.000000518 -0.000003937 0.000000970 11 6 -0.000000255 0.000002598 -0.000000747 12 6 -0.000000311 0.000002142 -0.000000134 13 6 -0.000000126 0.000001033 -0.000000366 14 6 -0.000000134 0.000000766 -0.000000381 15 6 0.000000006 0.000000993 0.000000213 16 6 -0.000000150 0.000001080 0.000000037 17 6 -0.000000252 0.000001329 0.000000441 18 6 0.000000016 0.000001313 0.000001112 19 6 -0.000000046 0.000001155 0.000001254 20 6 -0.000000244 0.000001270 0.000000754 21 6 -0.000000018 0.000000285 -0.000000057 22 6 -0.000000006 -0.000000154 -0.000000263 23 6 0.000000037 -0.000000873 -0.000000908 24 6 0.000000140 -0.000001119 -0.000000393 25 6 0.000000182 -0.000001726 -0.000000072 26 6 0.000000194 -0.000002154 -0.000000392 27 6 0.000000309 -0.000002660 -0.000000112 28 6 0.000000351 -0.000002875 0.000000467 29 6 0.000000296 -0.000002463 0.000000852 30 6 0.000000234 -0.000001843 0.000000553 31 6 0.000000396 -0.000003446 0.000000727 32 1 -0.000000355 0.000002961 -0.000001001 33 1 -0.000000235 0.000002006 0.000000379 34 1 -0.000000139 0.000001007 -0.000000450 35 1 -0.000000081 0.000001145 0.000001457 36 1 0.000000003 0.000000077 0.000000294 37 1 0.000000065 -0.000001081 -0.000001233 38 1 0.000000181 -0.000002066 -0.000000881 39 1 0.000000328 -0.000003063 -0.000000402 40 1 0.000000349 -0.000002536 0.000001289 41 1 0.000000203 -0.000001525 0.000000799 42 1 -0.000000095 0.000000920 0.000000107 43 1 -0.000000126 0.000000825 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003937 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000050 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 201 DE= -6.82D-12 DEPred=-2.62D-11 R= 2.60D-01 Trust test= 2.60D-01 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-6.24459336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90901 0.09099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 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0.00000 0.01648 D91 0.00695 -0.00000 -0.00000 -0.00000 -0.00000 0.00695 D92 -3.12606 0.00000 0.00000 0.00000 0.00000 -3.12606 D93 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 0.00000 -0.00000 -0.00000 -0.00549 D96 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12956 -0.00000 -0.00000 -0.00000 -0.00000 3.12955 D100 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D103 3.13611 -0.00000 -0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 0.00000 0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.021148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618082 5.312606 7.284415 2 9 0 -1.113996 7.942145 3.832584 3 9 0 3.890602 9.618384 3.870330 4 8 0 3.106207 5.627734 4.901540 5 1 0 3.255437 5.388007 3.965264 6 7 0 5.272927 7.439817 0.955634 7 7 0 4.363266 6.039316 2.465109 8 7 0 4.956407 7.080638 3.087601 9 7 0 2.048737 7.544111 8.478210 10 7 0 -0.372894 9.400877 15.457683 11 6 0 4.576230 6.301013 1.188012 12 6 0 5.490161 7.904701 2.173844 13 6 0 4.935422 7.172736 4.539309 14 6 0 3.532487 6.929903 5.061230 15 6 0 2.417077 8.010132 4.922015 16 6 0 1.059367 7.519478 4.584749 17 6 0 0.115833 8.375092 4.148227 18 6 0 0.349407 9.806001 4.257533 19 6 0 1.638413 10.186039 4.202701 20 6 0 2.662348 9.349270 4.360349 21 6 0 3.065450 7.582011 6.293756 22 6 0 2.282544 6.923128 7.359861 23 6 0 0.985077 5.532069 8.862329 24 6 0 1.313401 6.768405 9.347569 25 6 0 0.950690 7.317984 10.667575 26 6 0 0.329404 6.523579 11.640440 27 6 0 -0.014608 7.054589 12.873242 28 6 0 0.265984 8.398107 13.149950 29 6 0 0.891167 9.200915 12.189859 30 6 0 1.229470 8.659374 10.958739 31 6 0 -0.087909 8.953627 14.428315 32 1 0 4.216100 5.648188 0.406207 33 1 0 6.011132 8.812957 2.439990 34 1 0 0.827456 6.468523 4.705258 35 1 0 -0.477383 10.443518 4.565376 36 1 0 3.693250 8.374097 6.689692 37 1 0 0.411182 4.748258 9.334497 38 1 0 0.117439 5.478735 11.441355 39 1 0 -0.494643 6.436525 13.623426 40 1 0 1.106691 10.240157 12.411396 41 1 0 1.713347 9.271435 10.207035 42 1 0 5.320183 8.149259 4.822504 43 1 0 5.578053 6.392559 4.956290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127754 0.000000 3 F 5.946432 5.277992 0.000000 4 O 2.826998 4.930444 4.195706 0.000000 5 H 3.701808 5.062921 4.278847 0.977932 0.000000 6 N 7.611596 7.022960 3.892611 4.852679 4.163900 7 N 5.593734 5.957445 3.873988 2.772326 1.975337 8 N 5.646557 6.176325 2.861601 2.970614 2.555111 9 N 2.567143 5.634106 5.378441 4.193246 5.145055 10 N 9.353088 11.739678 12.348743 11.737671 12.702110 11 C 6.847899 6.485812 4.320864 4.050254 3.207991 12 C 6.915916 6.809384 2.893676 4.278801 3.812732 13 C 4.690463 6.138967 2.742330 2.421626 2.517367 14 C 3.350097 4.911620 2.962164 1.379442 1.911895 15 C 3.673687 3.695939 2.421526 2.480149 2.914406 16 C 3.531380 2.338355 3.596066 2.805104 3.122444 17 C 4.633708 1.341475 3.983952 4.130108 4.337426 18 C 5.564364 2.407507 3.567238 5.047039 5.296140 19 C 5.766084 3.570407 2.346286 4.839518 5.068753 20 C 5.092673 4.064396 1.349499 3.786784 4.024855 21 C 2.868184 4.863623 3.271190 2.399817 3.204937 22 C 1.743842 5.001656 4.693302 2.898243 3.850508 23 C 1.714255 5.959271 7.075317 4.494018 5.399679 24 C 2.543381 6.138809 6.690627 4.927724 5.886103 25 C 3.989076 7.167259 7.754835 6.383601 7.345587 26 C 4.701287 8.065875 9.090355 7.343429 8.292136 27 C 6.077431 9.150405 10.142788 8.678908 9.634457 28 C 6.764095 9.430034 10.036846 9.153038 10.117114 29 C 6.301645 8.686151 8.853556 8.413894 9.368671 30 C 4.985231 7.535803 7.631964 7.028702 7.982173 31 C 8.197729 10.693244 11.302279 10.584111 11.548466 32 H 7.360167 6.738860 5.279067 4.630367 3.695599 33 H 7.417534 7.311983 2.681648 4.964218 4.653021 34 H 2.934840 2.588892 4.472314 2.436834 2.758659 35 H 6.173362 2.683119 4.499247 6.012229 6.312865 36 H 3.746031 5.608856 3.088042 3.329357 4.065824 37 H 2.444980 6.542027 8.104419 5.261914 6.109642 38 H 4.422632 8.091861 9.417742 7.191948 8.108464 39 H 6.775681 9.925274 11.156947 9.470563 10.413576 40 H 7.129391 9.154688 9.004808 9.037170 9.974849 41 H 4.921698 7.098908 6.709295 6.585203 7.511242 42 H 5.273819 6.513179 2.260236 3.356490 3.552823 43 H 4.718881 6.960421 3.799046 2.588045 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616557 6.142314 0.000000 10 N 15.685358 14.231594 13.667622 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815401 15.418382 12 C 1.321871 2.198724 1.341240 7.191554 14.597066 13 C 3.609427 2.431935 1.454778 4.897531 12.343165 14 C 4.488325 2.867609 2.438336 3.775515 11.377344 15 C 4.920702 3.702453 3.267603 3.605464 10.987193 16 C 5.561556 4.195176 4.197732 4.017275 11.127072 17 C 6.137019 5.131221 5.121689 4.814083 11.366393 18 C 6.382978 5.788935 5.479123 5.081140 11.230726 19 C 5.594181 5.257315 4.679321 5.042631 11.460212 20 C 4.696085 4.176225 3.468326 4.537829 11.505050 21 C 5.778296 4.326981 3.755865 2.409768 9.955303 22 C 7.086853 5.391580 5.042476 1.300380 8.874982 23 C 9.194617 7.252164 7.177536 2.308080 7.765981 24 C 9.303398 7.563168 7.249565 1.377761 6.863453 25 C 10.631010 8.975585 8.576603 2.459708 5.388455 26 C 11.808598 10.034603 9.740150 3.741295 4.831502 27 C 13.043612 11.336922 10.975903 4.879891 3.508956 28 C 13.217001 11.684068 11.179743 5.072738 2.596025 29 C 12.186430 10.799164 10.191803 4.226264 3.509488 30 C 10.858129 9.424815 8.850836 2.840429 4.833000 31 C 14.578866 13.092917 12.552491 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570252 16.176788 33 H 2.152620 3.226326 2.129031 7.332847 14.510747 34 H 5.896211 4.207665 4.476577 4.108963 11.209557 35 H 7.424184 6.873136 6.558876 5.486174 10.942594 36 H 6.020604 4.873113 4.030343 2.567507 9.719335 37 H 10.054172 8.029588 8.069868 3.351359 7.730139 38 H 11.848005 9.945566 9.786057 4.095841 5.635114 39 H 13.955085 12.176415 11.879917 5.845406 3.488081 40 H 12.507354 11.277454 10.570526 4.860666 3.489044 41 H 10.080369 8.798072 8.124246 2.466774 5.651412 42 H 3.931694 3.305277 2.069824 4.942950 12.127849 43 H 4.146697 2.794006 2.086119 5.117232 12.439575 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060384 3.622115 1.516442 0.000000 15 C 4.639592 4.124003 2.681373 1.558979 0.000000 16 C 5.038929 5.058932 3.891799 2.586688 1.482521 17 C 5.741064 5.744811 4.982675 3.820428 2.455131 18 C 6.290702 5.863791 5.295754 4.364615 2.818145 19 C 5.728224 4.914949 4.479237 3.863549 2.420392 20 C 4.797764 3.855400 3.152173 2.664904 1.472724 21 C 5.476498 4.791349 2.596610 1.470540 1.576499 22 C 6.613603 6.176331 3.880153 2.616507 2.672596 23 C 8.507808 8.406010 6.081572 4.784516 4.870062 24 C 8.800164 8.378474 6.033398 4.829403 4.727105 25 C 10.200044 9.648549 7.311281 6.184447 5.969994 26 C 11.284428 10.870021 8.488985 7.328768 7.190650 27 C 12.577292 12.062433 9.693875 8.580499 8.369479 28 C 12.886582 12.165952 9.871592 8.846076 8.513321 29 C 11.959505 11.097363 8.888218 7.934193 7.521165 30 C 10.593856 9.792722 7.559978 6.563198 6.186596 31 C 14.286224 13.505080 11.233783 10.244268 9.875975 32 H 1.080321 3.136817 4.463653 4.876408 5.404423 33 H 3.152183 1.080358 2.873084 4.069456 4.440969 34 H 5.143189 5.496497 4.171192 2.767089 2.224958 35 H 7.355674 6.912062 6.324330 5.354476 3.798217 36 H 5.945235 4.882838 2.758697 2.182528 2.210378 37 H 9.280295 9.329207 7.024291 5.723891 5.842382 38 H 11.211066 10.983543 8.586084 7.380680 7.361936 39 H 13.430250 13.002551 10.608901 9.474829 9.309613 40 H 12.390275 11.378780 9.275667 8.418266 7.923443 41 H 9.917776 8.981339 6.849045 5.938969 5.478828 42 H 4.144757 2.665352 1.087123 2.177080 2.908141 43 H 3.900249 3.168013 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636093 3.732628 4.058229 3.631791 2.650237 22 C 3.090800 4.137322 4.655364 4.585755 3.876531 23 C 4.717310 5.573251 6.314643 6.618038 6.136130 24 C 4.828364 5.572142 6.005392 6.185105 5.775196 25 C 6.087133 6.657054 6.902203 7.105864 6.843756 26 C 7.162921 7.720555 8.079728 8.393276 8.150269 27 C 8.370703 8.825341 9.051697 9.365722 9.214174 28 C 8.646625 9.003005 9.003566 9.226783 9.159932 29 C 7.790585 8.121020 7.973796 8.082298 8.028718 30 C 6.477349 6.906814 6.855321 6.938443 6.787330 31 C 10.013433 10.298371 10.215802 10.443286 10.444348 32 H 5.561196 6.184732 6.860862 6.453676 5.634483 33 H 5.549149 6.153401 6.028659 4.910517 3.897405 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375732 3.700083 2.727556 37 H 5.537139 6.335499 7.166598 7.576997 7.139972 38 H 7.215601 7.847203 8.389656 8.767564 8.461575 39 H 9.235010 9.690723 9.989281 10.361411 10.210547 40 H 8.286178 8.528788 8.200454 8.226076 8.248218 41 H 5.925128 6.329663 6.127207 6.074055 5.923715 42 H 4.313665 5.252705 5.269972 4.253006 2.952576 43 H 4.671886 5.866792 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098628 4.722049 3.021738 2.507079 1.401264 27 C 7.283858 5.974241 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489406 5.518434 4.953959 3.764837 2.422049 30 C 5.127729 4.132243 3.772890 2.485695 1.400650 31 C 8.831539 7.726902 6.621070 5.705511 4.230507 32 H 6.302927 7.329217 9.053121 9.467233 10.897100 33 H 5.004376 6.455924 8.790444 8.600205 9.774261 34 H 2.961722 3.061187 4.264156 4.677298 6.023786 35 H 4.871055 5.274418 6.687670 6.291480 7.003227 36 H 1.085495 2.131790 4.486834 3.912319 4.945762 37 H 4.931673 3.482993 1.080118 2.212501 2.944768 38 H 6.293831 4.840717 2.721583 2.734504 2.162378 39 H 8.228637 6.868900 5.067115 4.654258 3.406319 40 H 6.951834 6.156567 5.897183 4.634957 3.406515 41 H 4.471699 3.734291 4.039984 2.676527 2.147024 42 H 2.751395 4.143529 6.477887 6.199781 7.344954 43 H 3.084929 4.113277 6.090404 6.132851 7.408622 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919761 13.240235 13.622351 12.748784 11.372912 33 H 11.053124 12.175966 12.160677 11.019278 9.770208 34 H 6.953261 8.232163 8.680516 7.968015 6.638333 35 H 8.128551 8.984411 8.856139 7.845363 6.853583 36 H 6.264964 7.329775 7.313115 6.227931 4.937242 37 H 2.911328 4.245372 5.282060 5.311274 4.313303 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604357 9.719707 9.744394 8.660259 7.392398 43 H 8.499609 9.715672 9.968770 9.065224 7.751002 31 32 33 34 35 31 C 0.000000 32 H 15.035623 0.000000 33 H 13.451321 4.168234 0.000000 34 H 10.077275 5.535133 6.123586 0.000000 35 H 9.982436 7.894470 7.019745 4.186019 0.000000 36 H 8.632457 6.869217 4.860570 3.972652 5.117558 37 H 6.624290 9.746878 9.768082 4.956051 7.481312 38 H 4.586827 11.772945 11.263979 6.845349 8.501879 39 H 2.673777 14.053734 13.154534 9.015691 9.904774 40 H 2.673985 13.224189 11.203543 8.584157 8.006913 41 H 4.600515 10.744669 8.888653 6.237841 6.164526 42 H 11.052877 5.194038 2.567932 4.798252 6.240314 43 H 11.330555 4.807521 3.518188 4.757832 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614215 2.249163 0.000000 39 H 8.328823 4.697412 2.460374 0.000000 40 H 6.550600 6.333403 4.958905 4.301268 0.000000 41 H 4.134843 4.787075 4.295933 4.958191 2.483075 42 H 2.486736 7.484863 8.832295 10.686528 8.928419 43 H 3.237848 6.969145 8.526984 10.582949 9.506614 41 42 43 41 H 0.000000 42 H 6.577365 0.000000 43 H 7.127006 1.780559 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): 0.3272156 0.0637436 0.0618388 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 2865.8965116896 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000044 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2252 179. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3020 2933. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000112 -0.000000000 -0.000001024 2 9 -0.000000300 0.000001449 0.000000326 3 9 -0.000000256 0.000001343 0.000000881 4 8 -0.000000093 0.000000910 -0.000000936 5 1 -0.000000251 0.000001370 -0.000001043 6 7 -0.000000266 0.000002723 -0.000000483 7 7 -0.000000274 0.000002275 -0.000000758 8 7 -0.000000225 0.000001478 -0.000000645 9 7 0.000000071 -0.000000659 -0.000000123 10 7 0.000000434 -0.000003902 0.000000959 11 6 -0.000000424 0.000002566 -0.000000638 12 6 -0.000000173 0.000002112 0.000000352 13 6 -0.000000132 0.000001075 -0.000000312 14 6 -0.000000109 0.000000912 -0.000000314 15 6 -0.000000311 0.000000899 0.000000116 16 6 -0.000000065 0.000001132 -0.000000008 17 6 0.000000190 0.000001374 0.000000545 18 6 -0.000000414 0.000001116 0.000001127 19 6 -0.000000135 0.000001534 0.000001192 20 6 0.000000331 0.000000920 0.000000854 21 6 -0.000000060 0.000000180 0.000000029 22 6 0.000000052 -0.000000330 -0.000000509 23 6 0.000000080 -0.000000929 -0.000000843 24 6 0.000000006 -0.000001149 -0.000000193 25 6 0.000000185 -0.000001676 -0.000000014 26 6 0.000000257 -0.000002154 -0.000000415 27 6 0.000000235 -0.000002908 -0.000000221 28 6 0.000000339 -0.000002872 0.000000409 29 6 0.000000384 -0.000002326 0.000000723 30 6 0.000000235 -0.000001923 0.000000519 31 6 0.000000409 -0.000003373 0.000000909 32 1 -0.000000415 0.000003003 -0.000001038 33 1 -0.000000154 0.000001969 0.000000328 34 1 -0.000000127 0.000001166 -0.000000451 35 1 -0.000000002 0.000001150 0.000001466 36 1 0.000000007 0.000000031 0.000000240 37 1 0.000000052 -0.000001105 -0.000001231 38 1 0.000000183 -0.000002043 -0.000000869 39 1 0.000000291 -0.000003052 -0.000000387 40 1 0.000000339 -0.000002521 0.000001300 41 1 0.000000225 -0.000001514 0.000000835 42 1 -0.000000091 0.000000873 0.000000075 43 1 -0.000000141 0.000000874 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003902 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000082 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 202 DE= -2.73D-11 DEPred=-2.02D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.27500888D-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: 0.14785 0.85215 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 0.00000 0.00000 3.29538 R2 3.23947 0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 0.00000 -0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 0.00000 0.00000 -0.00000 0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 -0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 0.00000 -0.00000 2.06623 R21 2.94604 -0.00000 -0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 -0.00000 0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 0.00000 -0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 0.00000 -0.00000 0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 0.00000 -0.00000 2.05692 R31 2.51659 0.00000 0.00000 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0.00695 0.00000 0.00000 -0.00000 -0.00000 0.00695 D92 -3.12606 -0.00000 -0.00000 -0.00000 -0.00001 -3.12607 D93 3.13518 -0.00000 -0.00000 0.00000 0.00000 3.13518 D94 -0.00504 -0.00000 -0.00000 0.00000 0.00000 -0.00504 D95 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00548 D96 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 -0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D99 3.12955 0.00000 0.00000 0.00000 0.00001 3.12956 D100 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 -0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.14058 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 -0.00000 0.00000 0.00000 0.00000 -0.00315 D105 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 -0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.492129D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618102 5.312600 7.284422 2 9 0 -1.114001 7.942121 3.832595 3 9 0 3.890587 9.618388 3.870323 4 8 0 3.106219 5.627735 4.901542 5 1 0 3.255450 5.388007 3.965267 6 7 0 5.272919 7.439824 0.955630 7 7 0 4.363274 6.039318 2.465110 8 7 0 4.956407 7.080647 3.087598 9 7 0 2.048740 7.544112 8.478209 10 7 0 -0.372898 9.400883 15.457679 11 6 0 4.576233 6.301014 1.188012 12 6 0 5.490152 7.904712 2.173837 13 6 0 4.935424 7.172748 4.539305 14 6 0 3.532491 6.929907 5.061230 15 6 0 2.417075 8.010130 4.922016 16 6 0 1.059366 7.519467 4.584754 17 6 0 0.115827 8.375075 4.148234 18 6 0 0.349393 9.805985 4.257537 19 6 0 1.638396 10.186031 4.202701 20 6 0 2.662337 9.349268 4.360347 21 6 0 3.065453 7.582013 6.293755 22 6 0 2.282552 6.923128 7.359863 23 6 0 0.985095 5.532063 8.862334 24 6 0 1.313407 6.768404 9.347570 25 6 0 0.950692 7.317984 10.667575 26 6 0 0.329355 6.523595 11.640420 27 6 0 -0.014658 7.054606 12.873221 28 6 0 0.265983 8.398110 13.149948 29 6 0 0.891215 9.200903 12.189876 30 6 0 1.229519 8.659360 10.958757 31 6 0 -0.087912 8.953632 14.428312 32 1 0 4.216107 5.648184 0.406209 33 1 0 6.011115 8.812973 2.439981 34 1 0 0.827462 6.468511 4.705266 35 1 0 -0.477400 10.443498 4.565382 36 1 0 3.693250 8.374104 6.689690 37 1 0 0.411209 4.748248 9.334505 38 1 0 0.117347 5.478763 11.441319 39 1 0 -0.494733 6.436555 13.623389 40 1 0 1.106776 10.240135 12.411427 41 1 0 1.713434 9.271410 10.207068 42 1 0 5.320179 8.149274 4.822497 43 1 0 5.578061 6.392576 4.956287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127755 0.000000 3 F 5.946433 5.277992 0.000000 4 O 2.826998 4.930445 4.195707 0.000000 5 H 3.701808 5.062924 4.278848 0.977932 0.000000 6 N 7.611595 7.022962 3.892612 4.852678 4.163898 7 N 5.593733 5.957451 3.873990 2.772326 1.975336 8 N 5.646556 6.176327 2.861601 2.970613 2.555110 9 N 2.567143 5.634099 5.378442 4.193246 5.145055 10 N 9.353089 11.739667 12.348742 11.737671 12.702111 11 C 6.847898 6.485817 4.320866 4.050254 3.207989 12 C 6.915915 6.809384 2.893675 4.278800 3.812731 13 C 4.690462 6.138967 2.742330 2.421626 2.517367 14 C 3.350097 4.911620 2.962165 1.379442 1.911895 15 C 3.673688 3.695939 2.421526 2.480150 2.914407 16 C 3.531381 2.338355 3.596066 2.805104 3.122446 17 C 4.633709 1.341475 3.983952 4.130109 4.337429 18 C 5.564365 2.407507 3.567238 5.047040 5.296142 19 C 5.766085 3.570406 2.346286 4.839519 5.068754 20 C 5.092674 4.064396 1.349499 3.786784 4.024856 21 C 2.868184 4.863623 3.271191 2.399817 3.204937 22 C 1.743842 5.001654 4.693303 2.898243 3.850508 23 C 1.714255 5.959266 7.075317 4.494018 5.399679 24 C 2.543381 6.138801 6.690628 4.927724 5.886104 25 C 3.989076 7.167248 7.754835 6.383602 7.345587 26 C 4.701287 8.065830 9.090353 7.343433 8.292139 27 C 6.077432 9.150364 10.142785 8.678911 9.634460 28 C 6.764096 9.430023 10.036845 9.153039 10.117114 29 C 6.301646 8.686171 8.853558 8.413892 9.368670 30 C 4.985233 7.535828 7.631967 7.028699 7.982171 31 C 8.197730 10.693233 11.302278 10.584112 11.548466 32 H 7.360167 6.738867 5.279069 4.630366 3.695598 33 H 7.417532 7.311980 2.681644 4.964217 4.653019 34 H 2.934840 2.588892 4.472313 2.436834 2.758661 35 H 6.173363 2.683118 4.499247 6.012229 6.312867 36 H 3.746030 5.608856 3.088044 3.329357 4.065824 37 H 2.444980 6.542025 8.104419 5.261913 6.109641 38 H 4.422632 8.091788 9.417739 7.191956 8.108470 39 H 6.775681 9.925213 11.156943 9.470568 10.413580 40 H 7.129392 9.154730 9.004811 9.037166 9.974847 41 H 4.921699 7.098965 6.709301 6.585197 7.511239 42 H 5.273818 6.513179 2.260236 3.356490 3.552822 43 H 4.718881 6.960422 3.799046 2.588046 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616558 6.142314 0.000000 10 N 15.685358 14.231595 13.667622 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815402 15.418382 12 C 1.321871 2.198724 1.341240 7.191554 14.597066 13 C 3.609427 2.431935 1.454778 4.897532 12.343166 14 C 4.488325 2.867610 2.438336 3.775515 11.377343 15 C 4.920703 3.702456 3.267604 3.605462 10.987190 16 C 5.561557 4.195180 4.197733 4.017271 11.127066 17 C 6.137020 5.131226 5.121690 4.814078 11.366384 18 C 6.382980 5.788940 5.479125 5.081135 11.230716 19 C 5.594183 5.257320 4.679323 5.042627 11.460204 20 C 4.696086 4.176229 3.468327 4.537828 11.505046 21 C 5.778297 4.326982 3.755865 2.409768 9.955302 22 C 7.086853 5.391580 5.042476 1.300380 8.874982 23 C 9.194616 7.252164 7.177536 2.308080 7.765982 24 C 9.303398 7.563168 7.249566 1.377761 6.863454 25 C 10.631010 8.975586 8.576604 2.459708 5.388456 26 C 11.808600 10.034607 9.740158 3.741298 4.831502 27 C 13.043614 11.336926 10.975910 4.879893 3.508956 28 C 13.217001 11.684069 11.179744 5.072738 2.596025 29 C 12.186428 10.799162 10.191798 4.226262 3.509488 30 C 10.858127 9.424813 8.850830 2.840426 4.833000 31 C 14.578865 13.092918 12.552491 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570252 16.176788 33 H 2.152620 3.226325 2.129031 7.332847 14.510746 34 H 5.896211 4.207668 4.476577 4.108959 11.209552 35 H 7.424186 6.873141 6.558877 5.486168 10.942582 36 H 6.020605 4.873114 4.030343 2.567508 9.719334 37 H 10.054171 8.029587 8.069867 3.351359 7.730143 38 H 11.848011 9.945574 9.786071 4.095847 5.635114 39 H 13.955088 12.176421 11.879927 5.845409 3.488081 40 H 12.507349 11.277450 10.570516 4.860662 3.489044 41 H 10.080365 8.798067 8.124234 2.466767 5.651412 42 H 3.931694 3.305277 2.069824 4.942951 12.127850 43 H 4.146697 2.794005 2.086119 5.117234 12.439577 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060385 3.622114 1.516442 0.000000 15 C 4.639594 4.124003 2.681372 1.558979 0.000000 16 C 5.038932 5.058932 3.891799 2.586688 1.482521 17 C 5.741069 5.744811 4.982675 3.820428 2.455131 18 C 6.290707 5.863791 5.295754 4.364615 2.818145 19 C 5.728228 4.914949 4.479237 3.863549 2.420392 20 C 4.797767 3.855399 3.152173 2.664904 1.472724 21 C 5.476499 4.791348 2.596610 1.470540 1.576498 22 C 6.613604 6.176331 3.880153 2.616507 2.672596 23 C 8.507808 8.406009 6.081573 4.784516 4.870061 24 C 8.800164 8.378474 6.033400 4.829403 4.727103 25 C 10.200044 9.648550 7.311283 6.184448 5.969991 26 C 11.284430 10.870027 8.488998 7.328773 7.190640 27 C 12.577293 12.062439 9.693886 8.580503 8.369469 28 C 12.886582 12.165952 9.871593 8.846076 8.513318 29 C 11.959504 11.097358 8.888210 7.934189 7.521169 30 C 10.593855 9.792717 7.559968 6.563195 6.186601 31 C 14.286224 13.505080 11.233784 10.244268 9.875972 32 H 1.080321 3.136817 4.463653 4.876409 5.404426 33 H 3.152183 1.080358 2.873085 4.069455 4.440967 34 H 5.143191 5.496497 4.171192 2.767089 2.224958 35 H 7.355679 6.912061 6.324330 5.354476 3.798217 36 H 5.945236 4.882839 2.758697 2.182529 2.210378 37 H 9.280294 9.329206 7.024291 5.723890 5.842382 38 H 11.211069 10.983555 8.586107 7.380689 7.361921 39 H 13.430252 13.002559 10.608919 9.474835 9.309600 40 H 12.390273 11.378771 9.275651 8.418260 7.923451 41 H 9.917774 8.981328 6.849024 5.938961 5.478842 42 H 4.144757 2.665352 1.087123 2.177080 2.908140 43 H 3.900249 3.168013 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636092 3.732628 4.058229 3.631791 2.650238 22 C 3.090798 4.137320 4.655362 4.585755 3.876530 23 C 4.717307 5.573248 6.314640 6.618036 6.136129 24 C 4.828359 5.572136 6.005386 6.185101 5.775194 25 C 6.087127 6.657045 6.902195 7.105858 6.843753 26 C 7.162897 7.720520 8.079693 8.393252 8.150257 27 C 8.370682 8.825309 9.051665 9.365700 9.214163 28 C 8.646619 9.002996 9.003557 9.226776 9.159928 29 C 7.790596 8.121036 7.973813 8.082309 8.028724 30 C 6.477363 6.906834 6.855343 6.938458 6.787338 31 C 10.013427 10.298362 10.215792 10.443279 10.444344 32 H 5.561201 6.184738 6.860869 6.453681 5.634487 33 H 5.549147 6.153399 6.028656 4.910514 3.897402 34 H 1.082964 2.109905 3.401139 3.837986 3.432855 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375733 3.700084 2.727557 37 H 5.537138 6.335498 7.166598 7.576997 7.139972 38 H 7.215564 7.847147 8.389602 8.767528 8.461557 39 H 9.234979 9.690677 9.989234 10.361379 10.210530 40 H 8.286199 8.528821 8.200490 8.226100 8.248230 41 H 5.925160 6.329711 6.127259 6.074091 5.923733 42 H 4.313665 5.252704 5.269971 4.253005 2.952574 43 H 4.671886 5.866793 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098631 4.722051 3.021736 2.507080 1.401264 27 C 7.283860 5.974243 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792432 29 C 6.489403 5.518433 4.953961 3.764837 2.422049 30 C 5.127726 4.132242 3.772893 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302928 7.329217 9.053120 9.467233 10.897100 33 H 5.004375 6.455923 8.790443 8.600205 9.774261 34 H 2.961721 3.061185 4.264153 4.677293 6.023780 35 H 4.871055 5.274416 6.687666 6.291473 7.003217 36 H 1.085495 2.131790 4.486834 3.912320 4.945763 37 H 4.931673 3.482993 1.080118 2.212501 2.944769 38 H 6.293838 4.840721 2.721579 2.734505 2.162378 39 H 8.228641 6.868902 5.067113 4.654258 3.406319 40 H 6.951829 6.156564 5.897186 4.634958 3.406515 41 H 4.471692 3.734287 4.039988 2.676527 2.147024 42 H 2.751395 4.143529 6.477888 6.199783 7.344957 43 H 3.084928 4.113277 6.090405 6.132853 7.408626 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919760 13.240234 13.622351 12.748786 11.372914 33 H 11.053132 12.175973 12.160677 11.019271 9.770201 34 H 6.953237 8.232142 8.680511 7.968025 6.638345 35 H 8.128509 8.984370 8.856128 7.845385 6.853610 36 H 6.264973 7.329782 7.313116 6.227924 4.937233 37 H 2.911324 4.245370 5.282063 5.311279 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604372 9.719719 9.744396 8.660249 7.392386 43 H 8.499630 9.715691 9.968773 9.065211 7.750986 31 32 33 34 35 31 C 0.000000 32 H 15.035623 0.000000 33 H 13.451321 4.168234 0.000000 34 H 10.077270 5.535137 6.123584 0.000000 35 H 9.982425 7.894477 7.019742 4.186019 0.000000 36 H 8.632457 6.869218 4.860570 3.972652 5.117558 37 H 6.624293 9.746876 9.768081 4.956049 7.481312 38 H 4.586826 11.772943 11.263994 6.845311 8.501813 39 H 2.673777 14.053732 13.154545 9.015661 9.904715 40 H 2.673985 13.224191 11.203530 8.584176 8.006959 41 H 4.600515 10.744672 8.888637 6.237869 6.164590 42 H 11.052879 5.194038 2.567932 4.798251 6.240312 43 H 11.330558 4.807520 3.518189 4.757832 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614231 2.249150 0.000000 39 H 8.328833 4.697408 2.460373 0.000000 40 H 6.550587 6.333411 4.958905 4.301268 0.000000 41 H 4.134824 4.787082 4.295933 4.958191 2.483075 42 H 2.486736 7.484863 8.832321 10.686547 8.928400 43 H 3.237847 6.969144 8.527022 10.582978 9.506588 41 42 43 41 H 0.000000 42 H 6.577340 0.000000 43 H 7.126972 1.780559 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): 0.3272157 0.0637436 0.0618388 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 2865.8965770319 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000040 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2863 1783. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2494 1723. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000032 -0.000000132 -0.000001083 2 9 -0.000000260 0.000001447 0.000000314 3 9 -0.000000242 0.000001306 0.000000892 4 8 -0.000000151 0.000000823 -0.000000895 5 1 -0.000000227 0.000001368 -0.000001091 6 7 -0.000000348 0.000002608 -0.000000279 7 7 -0.000000308 0.000002044 -0.000000772 8 7 -0.000000211 0.000001622 -0.000000454 9 7 0.000000039 -0.000000723 0.000000087 10 7 0.000000466 -0.000003922 0.000000992 11 6 -0.000000265 0.000002731 -0.000000840 12 6 -0.000000217 0.000002168 0.000000078 13 6 -0.000000141 0.000001053 -0.000000257 14 6 -0.000000025 0.000001011 -0.000000400 15 6 -0.000000273 0.000000890 0.000000168 16 6 -0.000000041 0.000001059 0.000000034 17 6 -0.000000000 0.000001365 0.000000492 18 6 -0.000000180 0.000001309 0.000001085 19 6 -0.000000046 0.000001132 0.000001254 20 6 0.000000148 0.000001288 0.000000734 21 6 -0.000000034 0.000000223 0.000000030 22 6 -0.000000022 -0.000000291 -0.000000397 23 6 0.000000051 -0.000000839 -0.000000792 24 6 0.000000126 -0.000001087 -0.000000381 25 6 0.000000189 -0.000001705 -0.000000074 26 6 0.000000251 -0.000002165 -0.000000373 27 6 0.000000295 -0.000002746 -0.000000149 28 6 0.000000344 -0.000002869 0.000000443 29 6 0.000000296 -0.000002413 0.000000835 30 6 0.000000201 -0.000001876 0.000000531 31 6 0.000000430 -0.000003418 0.000000714 32 1 -0.000000381 0.000002981 -0.000000990 33 1 -0.000000195 0.000001976 0.000000354 34 1 -0.000000143 0.000001080 -0.000000455 35 1 -0.000000067 0.000001176 0.000001493 36 1 0.000000026 0.000000071 0.000000247 37 1 0.000000053 -0.000001108 -0.000001251 38 1 0.000000197 -0.000002069 -0.000000875 39 1 0.000000325 -0.000003068 -0.000000400 40 1 0.000000330 -0.000002533 0.000001273 41 1 0.000000199 -0.000001512 0.000000818 42 1 -0.000000085 0.000000899 0.000000074 43 1 -0.000000136 0.000000848 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003922 RMS 0.000001147 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 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 203 DE= 2.27D-11 DEPred=-8.49D-12 R=-2.68D+00 Trust test=-2.68D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.28923673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.64982 0.35018 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 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0.00000 0.00000 0.00000 0.00695 D92 -3.12607 0.00000 0.00000 0.00000 0.00000 -3.12606 D93 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D94 -0.00504 -0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D95 -0.00548 -0.00000 -0.00000 -0.00000 -0.00000 -0.00548 D96 3.13748 0.00000 -0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 -0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 0.00000 -0.00000 -0.00000 -0.00000 3.12956 D100 -0.00786 0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 -0.00000 -0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 0.00000 0.00000 -0.00089 D109 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-9.456087D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618132 5.312584 7.284433 2 9 0 -1.113995 7.942141 3.832632 3 9 0 3.890605 9.618377 3.870330 4 8 0 3.106218 5.627727 4.901539 5 1 0 3.255426 5.388009 3.965258 6 7 0 5.272908 7.439834 0.955619 7 7 0 4.363227 6.039340 2.465089 8 7 0 4.956398 7.080642 3.087585 9 7 0 2.048753 7.544104 8.478212 10 7 0 -0.372952 9.400903 15.457651 11 6 0 4.576186 6.301044 1.187992 12 6 0 5.490164 7.904701 2.173831 13 6 0 4.935430 7.172729 4.539294 14 6 0 3.532500 6.929896 5.061229 15 6 0 2.417089 8.010126 4.922028 16 6 0 1.059376 7.519473 4.584774 17 6 0 0.115838 8.375088 4.148262 18 6 0 0.349413 9.805996 4.257567 19 6 0 1.638419 10.186033 4.202724 20 6 0 2.662356 9.349264 4.360362 21 6 0 3.065474 7.582000 6.293761 22 6 0 2.282573 6.923115 7.359869 23 6 0 0.985118 5.532051 8.862343 24 6 0 1.313421 6.768396 9.347574 25 6 0 0.950695 7.317982 10.667572 26 6 0 0.329390 6.523585 11.640431 27 6 0 -0.014639 7.054602 12.873226 28 6 0 0.265957 8.398120 13.149932 29 6 0 0.891159 9.200920 12.189847 30 6 0 1.229477 8.659372 10.958735 31 6 0 -0.087954 8.953648 14.428290 32 1 0 4.216033 5.648235 0.406185 33 1 0 6.011159 8.812941 2.439981 34 1 0 0.827465 6.468518 4.705286 35 1 0 -0.477372 10.443513 4.565421 36 1 0 3.693278 8.374084 6.689695 37 1 0 0.411232 4.748236 9.334514 38 1 0 0.117419 5.478743 11.441346 39 1 0 -0.494689 6.436544 13.623404 40 1 0 1.106686 10.240162 12.411383 41 1 0 1.713369 9.271427 10.207036 42 1 0 5.320196 8.149249 4.822491 43 1 0 5.578063 6.392548 4.956263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127770 0.000000 3 F 5.946435 5.277993 0.000000 4 O 2.826995 4.930444 4.195705 0.000000 5 H 3.701803 5.062906 4.278841 0.977932 0.000000 6 N 7.611601 7.022965 3.892603 4.852686 4.163909 7 N 5.593728 5.957414 3.873962 2.772325 1.975338 8 N 5.646555 6.176322 2.861592 2.970616 2.555117 9 N 2.567143 5.634076 5.378438 4.193247 5.145052 10 N 9.353088 11.739600 12.348733 11.737673 12.702108 11 C 6.847899 6.485790 4.320840 4.050258 3.207997 12 C 6.915920 6.809400 2.893680 4.278808 3.812741 13 C 4.690458 6.138966 2.742329 2.421625 2.517371 14 C 3.350095 4.911620 2.962163 1.379442 1.911894 15 C 3.673693 3.695939 2.421526 2.480150 2.914398 16 C 3.531391 2.338355 3.596066 2.805104 3.122431 17 C 4.633723 1.341475 3.983952 4.130108 4.337412 18 C 5.564379 2.407507 3.567238 5.047039 5.296127 19 C 5.766094 3.570406 2.346286 4.839517 5.068741 20 C 5.092680 4.064397 1.349498 3.786783 4.024846 21 C 2.868184 4.863623 3.271191 2.399817 3.204935 22 C 1.743842 5.001649 4.693302 2.898243 3.850504 23 C 1.714256 5.959262 7.075317 4.494017 5.399675 24 C 2.543381 6.138779 6.690625 4.927724 5.886100 25 C 3.989076 7.167212 7.754830 6.383603 7.345584 26 C 4.701287 8.065816 9.090350 7.343433 8.292135 27 C 6.077431 9.150336 10.142781 8.678912 9.634456 28 C 6.764095 9.429966 10.036838 9.153040 10.117111 29 C 6.301645 8.686093 8.853548 8.413895 9.368667 30 C 4.985232 7.535757 7.631957 7.028702 7.982168 31 C 8.197729 10.693170 11.302270 10.584113 11.548463 32 H 7.360167 6.738823 5.279038 4.630370 3.695603 33 H 7.417540 7.312017 2.681675 4.964226 4.653031 34 H 2.934849 2.588891 4.472314 2.436834 2.758647 35 H 6.173378 2.683120 4.499247 6.012229 6.312852 36 H 3.746028 5.608856 3.088045 3.329357 4.065823 37 H 2.444980 6.542022 8.104419 5.261912 6.109637 38 H 4.422632 8.091801 9.417738 7.191953 8.108466 39 H 6.775681 9.925199 11.156940 9.470567 10.413577 40 H 7.129391 9.154633 9.004799 9.037170 9.974844 41 H 4.921699 7.098874 6.709289 6.585201 7.511236 42 H 5.273813 6.513181 2.260239 3.356489 3.552826 43 H 4.718872 6.960419 3.799045 2.588042 2.717689 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616551 6.142317 0.000000 10 N 15.685358 14.231590 13.667630 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815396 15.418374 12 C 1.321871 2.198724 1.341240 7.191561 14.597075 13 C 3.609427 2.431937 1.454778 4.897539 12.343184 14 C 4.488328 2.867602 2.438336 3.775517 11.377346 15 C 4.920705 3.702431 3.267601 3.605453 10.987171 16 C 5.561561 4.195151 4.197730 4.017254 11.127030 17 C 6.137022 5.131189 5.121684 4.814058 11.366331 18 C 6.382976 5.788901 5.479117 5.081116 11.230662 19 C 5.594176 5.257282 4.679313 5.042614 11.460167 20 C 4.696081 4.176196 3.468319 4.537819 11.505024 21 C 5.778298 4.326972 3.755864 2.409768 9.955303 22 C 7.086856 5.391573 5.042477 1.300380 8.874982 23 C 9.194621 7.252160 7.177537 2.308080 7.765981 24 C 9.303400 7.563163 7.249568 1.377761 6.863453 25 C 10.631012 8.975580 8.576608 2.459708 5.388455 26 C 11.808602 10.034602 9.740159 3.741296 4.831501 27 C 13.043615 11.336921 10.975912 4.879892 3.508956 28 C 13.217002 11.684063 11.179750 5.072739 2.596025 29 C 12.186428 10.799156 10.191807 4.226263 3.509488 30 C 10.858127 9.424806 8.850838 2.840428 4.833000 31 C 14.578865 13.092913 12.552498 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570242 16.176771 33 H 2.152619 3.226325 2.129031 7.332860 14.510765 34 H 5.896220 4.207646 4.476577 4.108941 11.209515 35 H 7.424182 6.873102 6.558869 5.486147 10.942514 36 H 6.020604 4.873105 4.030342 2.567513 9.719344 37 H 10.054176 8.029583 8.069868 3.351359 7.730140 38 H 11.848013 9.945569 9.786068 4.095843 5.635114 39 H 13.955090 12.176416 11.879928 5.845407 3.488080 40 H 12.507349 11.277443 10.570528 4.860664 3.489044 41 H 10.080365 8.798061 8.124245 2.466771 5.651412 42 H 3.931692 3.305276 2.069823 4.942958 12.127869 43 H 4.146695 2.794017 2.086121 5.117249 12.439611 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060382 3.622121 1.516442 0.000000 15 C 4.639578 4.124013 2.681372 1.558979 0.000000 16 C 5.038913 5.058945 3.891798 2.586688 1.482521 17 C 5.741041 5.744825 4.982674 3.820428 2.455131 18 C 6.290674 5.863803 5.295754 4.364615 2.818145 19 C 5.728195 4.914958 4.479236 3.863548 2.420392 20 C 4.797741 3.855408 3.152171 2.664903 1.472724 21 C 5.476493 4.791354 2.596611 1.470540 1.576498 22 C 6.613600 6.176337 3.880155 2.616507 2.672593 23 C 8.507807 8.406015 6.081574 4.784516 4.870059 24 C 8.800160 8.378481 6.033405 4.829404 4.727095 25 C 10.200039 9.648557 7.311293 6.184449 5.969979 26 C 11.284426 10.870031 8.489001 7.328772 7.190635 27 C 12.577289 12.062444 9.693892 8.580503 8.369461 28 C 12.886574 12.165960 9.871608 8.846078 8.513302 29 C 11.959495 11.097369 8.888231 7.934194 7.521147 30 C 10.593846 9.792727 7.559987 6.563199 6.186580 31 C 14.286216 13.505089 11.233801 10.244270 9.875955 32 H 1.080321 3.136817 4.463655 4.876404 5.404403 33 H 3.152182 1.080358 2.873083 4.069466 4.440992 34 H 5.143181 5.496512 4.171192 2.767088 2.224958 35 H 7.355646 6.912073 6.324329 5.354476 3.798217 36 H 5.945229 4.882841 2.758698 2.182528 2.210378 37 H 9.280294 9.329212 7.024291 5.723890 5.842381 38 H 11.211068 10.983555 8.586101 7.380685 7.361922 39 H 13.430249 13.002563 10.608921 9.474834 9.309594 40 H 12.390262 11.378784 9.275678 8.418266 7.923424 41 H 9.917764 8.981341 6.849051 5.938967 5.478814 42 H 4.144755 2.665350 1.087123 2.177080 2.908143 43 H 3.900256 3.168006 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442959 2.734733 2.359847 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631792 2.650238 22 C 3.090794 4.137316 4.655360 4.585753 3.876529 23 C 4.717304 5.573245 6.314640 6.618036 6.136129 24 C 4.828345 5.572118 6.005371 6.185090 5.775187 25 C 6.087105 6.657016 6.902167 7.105839 6.843742 26 C 7.162888 7.720509 8.079684 8.393245 8.150252 27 C 8.370666 8.825287 9.051645 9.365685 9.214154 28 C 8.646587 9.002951 9.003512 9.226745 9.159910 29 C 7.790552 8.120974 7.973749 8.082264 8.028698 30 C 6.477321 6.906776 6.855283 6.938416 6.787314 31 C 10.013392 10.298312 10.215742 10.443243 10.444323 32 H 5.561171 6.184696 6.860821 6.453635 5.634451 33 H 5.549177 6.153434 6.028694 4.910550 3.897433 34 H 1.082964 2.109904 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375734 3.700085 2.727557 37 H 5.537135 6.335496 7.166599 7.576997 7.139973 38 H 7.215569 7.847158 8.389614 8.767535 8.461559 39 H 9.234970 9.690666 9.989224 10.361372 10.210525 40 H 8.286145 8.528743 8.200407 8.226041 8.248197 41 H 5.925106 6.329634 6.127178 6.074033 5.923701 42 H 4.313667 5.252707 5.269975 4.253008 2.952577 43 H 4.671884 5.866791 6.283198 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098629 4.722050 3.021737 2.507079 1.401264 27 C 7.283859 5.974242 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489406 5.518434 4.953959 3.764837 2.422049 30 C 5.127728 4.132243 3.772891 2.485695 1.400650 31 C 8.831539 7.726902 6.621070 5.705511 4.230507 32 H 6.302919 7.329210 9.053117 9.467225 10.897090 33 H 5.004388 6.455935 8.790453 8.600218 9.774276 34 H 2.961719 3.061178 4.264147 4.677276 6.023756 35 H 4.871056 5.274414 6.687666 6.291455 7.003183 36 H 1.085495 2.131792 4.486835 3.912323 4.945768 37 H 4.931673 3.482993 1.080118 2.212501 2.944769 38 H 6.293834 4.840718 2.721580 2.734504 2.162378 39 H 8.228639 6.868901 5.067113 4.654258 3.406319 40 H 6.951833 6.156566 5.897184 4.634957 3.406515 41 H 4.471697 3.734289 4.039986 2.676528 2.147024 42 H 2.751396 4.143531 6.477888 6.199788 7.344966 43 H 3.084931 4.113281 6.090408 6.132866 7.408645 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919754 13.240225 13.622337 12.748767 11.372897 33 H 11.053142 12.175984 12.160694 11.019293 9.770222 34 H 6.953226 8.232125 8.680478 7.967982 6.638304 35 H 8.128497 8.984345 8.856071 7.845304 6.853536 36 H 6.264973 7.329784 7.313124 6.227938 4.937247 37 H 2.911326 4.245371 5.282061 5.311276 4.313305 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604373 9.719725 9.744411 8.660273 7.392408 43 H 8.499638 9.715705 9.968801 9.065250 7.751023 31 32 33 34 35 31 C 0.000000 32 H 15.035607 0.000000 33 H 13.451339 4.168234 0.000000 34 H 10.077235 5.535117 6.123611 0.000000 35 H 9.982361 7.894428 7.019780 4.186018 0.000000 36 H 8.632465 6.869209 4.860580 3.972650 5.117558 37 H 6.624291 9.746875 9.768091 4.956044 7.481313 38 H 4.586826 11.772941 11.263997 6.845314 8.501827 39 H 2.673777 14.053726 13.154553 9.015650 9.904704 40 H 2.673985 13.224168 11.203557 8.584125 8.006854 41 H 4.600514 10.744651 8.888664 6.237818 6.164491 42 H 11.052896 5.194036 2.567931 4.798253 6.240315 43 H 11.330590 4.807530 3.518174 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614224 2.249157 0.000000 39 H 8.328833 4.697409 2.460373 0.000000 40 H 6.550605 6.333406 4.958905 4.301268 0.000000 41 H 4.134846 4.787078 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832312 10.686548 8.928431 43 H 3.237852 6.969145 8.527014 10.582986 9.506638 41 42 43 41 H 0.000000 42 H 6.577371 0.000000 43 H 7.127020 1.780559 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): 0.3272173 0.0637437 0.0618389 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 2865.8977537366 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000012 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2611. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2412 1998. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2611. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3329 325. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 -0.000000095 -0.000000230 -0.000000989 2 9 -0.000000059 0.000001547 0.000000348 3 9 0.000000055 0.000001453 0.000000804 4 8 -0.000000148 0.000000958 -0.000001024 5 1 -0.000000177 0.000001304 -0.000001093 6 7 -0.000000315 0.000002738 -0.000000183 7 7 -0.000000238 0.000001951 -0.000000910 8 7 -0.000000220 0.000001801 -0.000000195 9 7 0.000000103 -0.000000733 -0.000000044 10 7 0.000000493 -0.000003918 0.000000948 11 6 -0.000000369 0.000002538 -0.000000667 12 6 -0.000000214 0.000002118 -0.000000164 13 6 -0.000000128 0.000001031 -0.000000371 14 6 -0.000000138 0.000000811 -0.000000394 15 6 0.000000001 0.000000814 0.000000167 16 6 -0.000000170 0.000001149 0.000000038 17 6 -0.000000221 0.000001294 0.000000448 18 6 0.000000034 0.000001269 0.000001187 19 6 -0.000000193 0.000001375 0.000001212 20 6 -0.000000318 0.000001088 0.000000832 21 6 -0.000000004 0.000000298 -0.000000091 22 6 0.000000013 -0.000000139 -0.000000230 23 6 0.000000056 -0.000000910 -0.000000977 24 6 0.000000119 -0.000001096 -0.000000325 25 6 0.000000189 -0.000001751 -0.000000050 26 6 0.000000205 -0.000002137 -0.000000459 27 6 0.000000299 -0.000002746 -0.000000135 28 6 0.000000335 -0.000002836 0.000000492 29 6 0.000000322 -0.000002415 0.000000777 30 6 0.000000256 -0.000001879 0.000000549 31 6 0.000000390 -0.000003448 0.000000818 32 1 -0.000000362 0.000002973 -0.000001009 33 1 -0.000000210 0.000002031 0.000000397 34 1 -0.000000137 0.000001033 -0.000000454 35 1 -0.000000048 0.000001115 0.000001426 36 1 -0.000000013 0.000000092 0.000000321 37 1 0.000000077 -0.000001077 -0.000001215 38 1 0.000000180 -0.000002050 -0.000000870 39 1 0.000000310 -0.000003055 -0.000000386 40 1 0.000000346 -0.000002535 0.000001304 41 1 0.000000209 -0.000001530 0.000000794 42 1 -0.000000107 0.000000895 0.000000113 43 1 -0.000000108 0.000000808 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003918 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000035 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 204 DE= 1.00D-11 DEPred=-9.46D-12 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.71636220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.53359 0.46641 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 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-0.00000 -0.00089 D109 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.897555D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618119 5.312591 7.284428 2 9 0 -1.113998 7.942132 3.832618 3 9 0 3.890596 9.618382 3.870327 4 8 0 3.106219 5.627730 4.901540 5 1 0 3.255437 5.388008 3.965262 6 7 0 5.272912 7.439829 0.955623 7 7 0 4.363249 6.039330 2.465098 8 7 0 4.956402 7.080644 3.087590 9 7 0 2.048748 7.544107 8.478211 10 7 0 -0.372929 9.400895 15.457662 11 6 0 4.576207 6.301030 1.188001 12 6 0 5.490157 7.904706 2.173834 13 6 0 4.935428 7.172738 4.539299 14 6 0 3.532497 6.929901 5.061229 15 6 0 2.417083 8.010127 4.922023 16 6 0 1.059372 7.519470 4.584766 17 6 0 0.115833 8.375082 4.148251 18 6 0 0.349404 9.805991 4.257557 19 6 0 1.638409 10.186032 4.202716 20 6 0 2.662348 9.349266 4.360356 21 6 0 3.065466 7.582005 6.293759 22 6 0 2.282564 6.923121 7.359867 23 6 0 0.985108 5.532056 8.862339 24 6 0 1.313416 6.768399 9.347572 25 6 0 0.950694 7.317983 10.667573 26 6 0 0.329374 6.523590 11.640426 27 6 0 -0.014649 7.054604 12.873223 28 6 0 0.265968 8.398116 13.149938 29 6 0 0.891184 9.200912 12.189860 30 6 0 1.229496 8.659367 10.958745 31 6 0 -0.087936 8.953642 14.428299 32 1 0 4.216066 5.648211 0.406195 33 1 0 6.011138 8.812956 2.439980 34 1 0 0.827464 6.468514 4.705277 35 1 0 -0.477385 10.443506 4.565407 36 1 0 3.693266 8.374093 6.689693 37 1 0 0.411222 4.748241 9.334510 38 1 0 0.117386 5.478752 11.441333 39 1 0 -0.494711 6.436550 13.623396 40 1 0 1.106727 10.240150 12.411402 41 1 0 1.713399 9.271419 10.207050 42 1 0 5.320189 8.149260 4.822493 43 1 0 5.578063 6.392561 4.956273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127762 0.000000 3 F 5.946434 5.277992 0.000000 4 O 2.826996 4.930445 4.195706 0.000000 5 H 3.701805 5.062915 4.278844 0.977932 0.000000 6 N 7.611598 7.022964 3.892606 4.852682 4.163904 7 N 5.593731 5.957432 3.873975 2.772325 1.975337 8 N 5.646556 6.176325 2.861596 2.970614 2.555114 9 N 2.567143 5.634085 5.378440 4.193247 5.145053 10 N 9.353088 11.739626 12.348737 11.737672 12.702109 11 C 6.847899 6.485803 4.320851 4.050256 3.207993 12 C 6.915918 6.809393 2.893677 4.278804 3.812737 13 C 4.690460 6.138967 2.742330 2.421625 2.517369 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673691 3.695939 2.421526 2.480150 2.914402 16 C 3.531387 2.338355 3.596066 2.805104 3.122438 17 C 4.633716 1.341475 3.983952 4.130109 4.337420 18 C 5.564372 2.407507 3.567238 5.047039 5.296135 19 C 5.766090 3.570406 2.346286 4.839518 5.068747 20 C 5.092677 4.064397 1.349499 3.786784 4.024850 21 C 2.868184 4.863622 3.271191 2.399817 3.204936 22 C 1.743842 5.001650 4.693303 2.898243 3.850506 23 C 1.714255 5.959262 7.075317 4.494017 5.399677 24 C 2.543381 6.138787 6.690626 4.927724 5.886102 25 C 3.989076 7.167226 7.754832 6.383602 7.345586 26 C 4.701287 8.065820 9.090351 7.343433 8.292137 27 C 6.077431 9.150345 10.142783 8.678912 9.634458 28 C 6.764096 9.429989 10.036841 9.153040 10.117113 29 C 6.301646 8.686125 8.853552 8.413894 9.368669 30 C 4.985232 7.535786 7.631961 7.028701 7.982170 31 C 8.197729 10.693195 11.302273 10.584113 11.548465 32 H 7.360167 6.738845 5.279052 4.630368 3.695601 33 H 7.417537 7.312000 2.681660 4.964222 4.653025 34 H 2.934845 2.588891 4.472313 2.436835 2.758654 35 H 6.173370 2.683119 4.499247 6.012229 6.312860 36 H 3.746029 5.608855 3.088045 3.329357 4.065824 37 H 2.444980 6.542022 8.104419 5.261913 6.109639 38 H 4.422632 8.091792 9.417738 7.191955 8.108468 39 H 6.775681 9.925202 11.156941 9.470568 10.413578 40 H 7.129392 9.154673 9.004804 9.037168 9.974845 41 H 4.921699 7.098913 6.709295 6.585199 7.511237 42 H 5.273816 6.513180 2.260238 3.356490 3.552824 43 H 4.718876 6.960421 3.799046 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616554 6.142316 0.000000 10 N 15.685357 14.231592 13.667627 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418377 12 C 1.321871 2.198724 1.341240 7.191558 14.597071 13 C 3.609427 2.431936 1.454778 4.897536 12.343176 14 C 4.488326 2.867606 2.438336 3.775516 11.377345 15 C 4.920703 3.702443 3.267602 3.605457 10.987179 16 C 5.561559 4.195165 4.197731 4.017261 11.127045 17 C 6.137021 5.131207 5.121688 4.814066 11.366352 18 C 6.382978 5.788920 5.479121 5.081123 11.230683 19 C 5.594180 5.257300 4.679318 5.042618 11.460181 20 C 4.696083 4.176211 3.468323 4.537822 11.505033 21 C 5.778297 4.326977 3.755865 2.409768 9.955303 22 C 7.086854 5.391576 5.042476 1.300380 8.874982 23 C 9.194619 7.252162 7.177536 2.308080 7.765982 24 C 9.303399 7.563165 7.249567 1.377761 6.863454 25 C 10.631011 8.975583 8.576606 2.459708 5.388456 26 C 11.808601 10.034605 9.740159 3.741297 4.831502 27 C 13.043614 11.336923 10.975911 4.879892 3.508956 28 C 13.217001 11.684066 11.179748 5.072738 2.596025 29 C 12.186428 10.799159 10.191803 4.226263 3.509488 30 C 10.858127 9.424809 8.850834 2.840427 4.833000 31 C 14.578865 13.092915 12.552495 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570246 16.176779 33 H 2.152620 3.226325 2.129031 7.332854 14.510756 34 H 5.896216 4.207656 4.476577 4.108949 11.209531 35 H 7.424185 6.873121 6.558874 5.486154 10.942539 36 H 6.020605 4.873109 4.030343 2.567511 9.719339 37 H 10.054174 8.029585 8.069868 3.351359 7.730141 38 H 11.848012 9.945572 9.786070 4.095845 5.635114 39 H 13.955089 12.176418 11.879928 5.845408 3.488081 40 H 12.507348 11.277446 10.570523 4.860663 3.489044 41 H 10.080364 8.798063 8.124239 2.466769 5.651412 42 H 3.931693 3.305277 2.069824 4.942955 12.127861 43 H 4.146696 2.794011 2.086120 5.117242 12.439596 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060383 3.622118 1.516442 0.000000 15 C 4.639585 4.124008 2.681372 1.558979 0.000000 16 C 5.038922 5.058939 3.891799 2.586688 1.482521 17 C 5.741055 5.744819 4.982674 3.820428 2.455131 18 C 6.290690 5.863798 5.295754 4.364615 2.818145 19 C 5.728211 4.914954 4.479237 3.863548 2.420392 20 C 4.797753 3.855404 3.152172 2.664904 1.472724 21 C 5.476495 4.791351 2.596611 1.470540 1.576498 22 C 6.613601 6.176334 3.880154 2.616507 2.672595 23 C 8.507807 8.406012 6.081574 4.784516 4.870060 24 C 8.800162 8.378478 6.033403 4.829403 4.727098 25 C 10.200041 9.648554 7.311289 6.184449 5.969984 26 C 11.284428 10.870029 8.489000 7.328773 7.190637 27 C 12.577291 12.062442 9.693890 8.580503 8.369464 28 C 12.886578 12.165956 9.871602 8.846077 8.513309 29 C 11.959499 11.097364 8.888221 7.934192 7.521156 30 C 10.593850 9.792722 7.559978 6.563197 6.186589 31 C 14.286220 13.505085 11.233794 10.244269 9.875962 32 H 1.080321 3.136817 4.463654 4.876406 5.404413 33 H 3.152182 1.080358 2.873084 4.069461 4.440980 34 H 5.143185 5.496504 4.171192 2.767089 2.224958 35 H 7.355662 6.912068 6.324329 5.354476 3.798217 36 H 5.945232 4.882840 2.758698 2.182529 2.210378 37 H 9.280294 9.329209 7.024291 5.723890 5.842381 38 H 11.211069 10.983555 8.586105 7.380687 7.361921 39 H 13.430250 13.002562 10.608920 9.474835 9.309597 40 H 12.390266 11.378777 9.275666 8.418263 7.923436 41 H 9.917768 8.981335 6.849039 5.938964 5.478827 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900253 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090796 4.137317 4.655360 4.585753 3.876530 23 C 4.717305 5.573245 6.314639 6.618035 6.136129 24 C 4.828351 5.572125 6.005376 6.185093 5.775190 25 C 6.087114 6.657027 6.902177 7.105845 6.843746 26 C 7.162891 7.720512 8.079685 8.393246 8.150253 27 C 8.370672 8.825294 9.051650 9.365689 9.214157 28 C 8.646600 9.002969 9.003529 9.226756 9.159917 29 C 7.790571 8.120999 7.973774 8.082282 8.028709 30 C 6.477339 6.906800 6.855307 6.938433 6.787324 31 C 10.013407 10.298332 10.215761 10.443256 10.444331 32 H 5.561185 6.184716 6.860845 6.453657 5.634468 33 H 5.549163 6.153418 6.028676 4.910533 3.897418 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375732 3.700083 2.727557 37 H 5.537136 6.335496 7.166597 7.576996 7.139972 38 H 7.215566 7.847151 8.389605 8.767530 8.461557 39 H 9.234973 9.690668 9.989225 10.361372 10.210526 40 H 8.286168 8.528776 8.200441 8.226065 8.248211 41 H 5.925130 6.329667 6.127212 6.074057 5.923715 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098630 4.722051 3.021737 2.507079 1.401264 27 C 7.283859 5.974242 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953960 3.764837 2.422049 30 C 5.127727 4.132242 3.772892 2.485695 1.400650 31 C 8.831539 7.726902 6.621071 5.705511 4.230507 32 H 6.302923 7.329213 9.053118 9.467229 10.897094 33 H 5.004382 6.455930 8.790448 8.600212 9.774269 34 H 2.961720 3.061181 4.264150 4.677284 6.023766 35 H 4.871054 5.274413 6.687664 6.291460 7.003194 36 H 1.085495 2.131791 4.486835 3.912322 4.945766 37 H 4.931673 3.482993 1.080118 2.212501 2.944769 38 H 6.293836 4.840720 2.721580 2.734504 2.162378 39 H 8.228640 6.868901 5.067113 4.654258 3.406319 40 H 6.951831 6.156565 5.897185 4.634957 3.406515 41 H 4.471694 3.734288 4.039987 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199786 7.344962 43 H 3.084930 4.113279 6.090407 6.132860 7.408637 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919756 13.240229 13.622343 12.748775 11.372904 33 H 11.053137 12.175979 12.160686 11.019283 9.770212 34 H 6.953231 8.232132 8.680492 7.968001 6.638322 35 H 8.128498 8.984352 8.856092 7.845336 6.853565 36 H 6.264973 7.329783 7.313120 6.227931 4.937241 37 H 2.911325 4.245370 5.282062 5.311278 4.313307 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604373 9.719723 9.744405 8.660262 7.392398 43 H 8.499635 9.715700 9.968789 9.065233 7.751007 31 32 33 34 35 31 C 0.000000 32 H 15.035614 0.000000 33 H 13.451330 4.168234 0.000000 34 H 10.077250 5.535126 6.123598 0.000000 35 H 9.982384 7.894452 7.019762 4.186019 0.000000 36 H 8.632461 6.869213 4.860575 3.972651 5.117557 37 H 6.624292 9.746875 9.768086 4.956046 7.481310 38 H 4.586826 11.772942 11.263996 6.845312 8.501817 39 H 2.673777 14.053729 13.154549 9.015654 9.904704 40 H 2.673985 13.224178 11.203544 8.584148 8.006897 41 H 4.600515 10.744660 8.888651 6.237841 6.164532 42 H 11.052889 5.194037 2.567932 4.798252 6.240314 43 H 11.330576 4.807525 3.518181 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614227 2.249154 0.000000 39 H 8.328833 4.697409 2.460373 0.000000 40 H 6.550597 6.333408 4.958905 4.301268 0.000000 41 H 4.134836 4.787080 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832317 10.686549 8.928417 43 H 3.237850 6.969145 8.527019 10.582983 9.506616 41 42 43 41 H 0.000000 42 H 6.577357 0.000000 43 H 7.126998 1.780559 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): 0.3272166 0.0637437 0.0618389 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 2865.8972692665 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000005 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1794. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2413 2187. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1794. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2879 1787. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 0.000000001 -0.000000130 -0.000001013 2 9 -0.000000156 0.000001506 0.000000339 3 9 -0.000000173 0.000001353 0.000000869 4 8 -0.000000139 0.000000903 -0.000000972 5 1 -0.000000214 0.000001361 -0.000001061 6 7 -0.000000281 0.000002705 -0.000000202 7 7 -0.000000334 0.000002079 -0.000000817 8 7 -0.000000156 0.000001732 -0.000000439 9 7 0.000000069 -0.000000703 -0.000000079 10 7 0.000000441 -0.000003891 0.000000999 11 6 -0.000000357 0.000002600 -0.000000737 12 6 -0.000000204 0.000002082 0.000000016 13 6 -0.000000116 0.000001045 -0.000000347 14 6 -0.000000122 0.000000799 -0.000000371 15 6 -0.000000068 0.000000992 0.000000157 16 6 -0.000000111 0.000001100 0.000000025 17 6 -0.000000151 0.000001289 0.000000475 18 6 -0.000000104 0.000001269 0.000001105 19 6 0.000000008 0.000001258 0.000001241 20 6 -0.000000090 0.000001179 0.000000780 21 6 -0.000000045 0.000000266 -0.000000012 22 6 0.000000037 -0.000000230 -0.000000341 23 6 0.000000058 -0.000000899 -0.000000905 24 6 0.000000099 -0.000001151 -0.000000315 25 6 0.000000202 -0.000001707 -0.000000079 26 6 0.000000220 -0.000002185 -0.000000330 27 6 0.000000338 -0.000002575 -0.000000076 28 6 0.000000304 -0.000002829 0.000000555 29 6 0.000000207 -0.000002495 0.000000915 30 6 0.000000215 -0.000001805 0.000000570 31 6 0.000000507 -0.000003561 0.000000507 32 1 -0.000000406 0.000002989 -0.000001017 33 1 -0.000000185 0.000001964 0.000000366 34 1 -0.000000141 0.000001051 -0.000000452 35 1 -0.000000076 0.000001155 0.000001475 36 1 0.000000001 0.000000060 0.000000282 37 1 0.000000061 -0.000001093 -0.000001223 38 1 0.000000218 -0.000002088 -0.000000875 39 1 0.000000355 -0.000003068 -0.000000423 40 1 0.000000314 -0.000002544 0.000001252 41 1 0.000000193 -0.000001515 0.000000782 42 1 -0.000000094 0.000000900 0.000000100 43 1 -0.000000126 0.000000832 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003891 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000056 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 205 DE= 5.00D-12 DEPred=-6.90D-12 R=-7.25D-01 Trust test=-7.25D-01 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-7.96228242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.25399 0.74601 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 0.00000 2.60677 R7 2.56074 0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 -0.00000 0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 0.00000 0.00000 -0.00000 0.00000 2.18821 R16 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 -0.00000 0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 0.00000 -0.00000 0.00000 2.05436 R20 2.06623 0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 0.00000 2.94604 R22 2.77892 0.00000 -0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 0.00000 -0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 -0.00000 0.00000 -0.00000 2.04651 R28 2.74759 0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 0.00000 0.00000 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0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.426358D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618125 5.312587 7.284430 2 9 0 -1.113996 7.942139 3.832624 3 9 0 3.890602 9.618380 3.870331 4 8 0 3.106218 5.627728 4.901539 5 1 0 3.255431 5.388008 3.965259 6 7 0 5.272909 7.439832 0.955622 7 7 0 4.363237 6.039335 2.465093 8 7 0 4.956400 7.080642 3.087588 9 7 0 2.048750 7.544105 8.478211 10 7 0 -0.372942 9.400900 15.457656 11 6 0 4.576195 6.301038 1.187996 12 6 0 5.490161 7.904703 2.173833 13 6 0 4.935429 7.172732 4.539297 14 6 0 3.532498 6.929897 5.061229 15 6 0 2.417087 8.010126 4.922025 16 6 0 1.059374 7.519472 4.584769 17 6 0 0.115836 8.375086 4.148256 18 6 0 0.349411 9.805995 4.257563 19 6 0 1.638416 10.186033 4.202721 20 6 0 2.662353 9.349265 4.360360 21 6 0 3.065470 7.582002 6.293760 22 6 0 2.282568 6.923117 7.359868 23 6 0 0.985112 5.532053 8.862341 24 6 0 1.313418 6.768397 9.347573 25 6 0 0.950694 7.317982 10.667573 26 6 0 0.329386 6.523586 11.640430 27 6 0 -0.014640 7.054602 12.873226 28 6 0 0.265962 8.398118 13.149935 29 6 0 0.891167 9.200917 12.189851 30 6 0 1.229483 8.659370 10.958738 31 6 0 -0.087945 8.953645 14.428294 32 1 0 4.216047 5.648225 0.406190 33 1 0 6.011150 8.812948 2.439982 34 1 0 0.827464 6.468517 4.705280 35 1 0 -0.477377 10.443511 4.565414 36 1 0 3.693272 8.374087 6.689694 37 1 0 0.411226 4.748239 9.334512 38 1 0 0.117411 5.478745 11.441343 39 1 0 -0.494692 6.436545 13.623403 40 1 0 1.106698 10.240158 12.411389 41 1 0 1.713377 9.271425 10.207039 42 1 0 5.320193 8.149253 4.822493 43 1 0 5.578063 6.392552 4.956268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127767 0.000000 3 F 5.946434 5.277993 0.000000 4 O 2.826996 4.930444 4.195706 0.000000 5 H 3.701805 5.062911 4.278843 0.977932 0.000000 6 N 7.611599 7.022963 3.892605 4.852683 4.163907 7 N 5.593730 5.957422 3.873969 2.772325 1.975337 8 N 5.646556 6.176323 2.861594 2.970615 2.555115 9 N 2.567143 5.634081 5.378438 4.193247 5.145053 10 N 9.353088 11.739613 12.348733 11.737673 12.702109 11 C 6.847899 6.485795 4.320846 4.050257 3.207994 12 C 6.915919 6.809396 2.893679 4.278806 3.812739 13 C 4.690459 6.138967 2.742329 2.421625 2.517370 14 C 3.350096 4.911620 2.962164 1.379442 1.911894 15 C 3.673692 3.695938 2.421526 2.480150 2.914400 16 C 3.531390 2.338355 3.596066 2.805104 3.122435 17 C 4.633720 1.341475 3.983953 4.130108 4.337416 18 C 5.564376 2.407507 3.567238 5.047039 5.296131 19 C 5.766093 3.570407 2.346286 4.839518 5.068745 20 C 5.092678 4.064397 1.349499 3.786783 4.024848 21 C 2.868184 4.863623 3.271190 2.399817 3.204935 22 C 1.743842 5.001650 4.693302 2.898243 3.850506 23 C 1.714255 5.959263 7.075316 4.494018 5.399677 24 C 2.543381 6.138784 6.690625 4.927725 5.886101 25 C 3.989076 7.167220 7.754830 6.383603 7.345585 26 C 4.701287 8.065822 9.090349 7.343433 8.292137 27 C 6.077431 9.150344 10.142780 8.678912 9.634458 28 C 6.764095 9.429978 10.036837 9.153040 10.117112 29 C 6.301645 8.686107 8.853548 8.413895 9.368668 30 C 4.985232 7.535769 7.631957 7.028701 7.982169 31 C 8.197729 10.693182 11.302269 10.584113 11.548464 32 H 7.360167 6.738832 5.279045 4.630368 3.695602 33 H 7.417539 7.312008 2.681668 4.964224 4.653028 34 H 2.934848 2.588891 4.472314 2.436834 2.758651 35 H 6.173375 2.683119 4.499247 6.012229 6.312856 36 H 3.746029 5.608855 3.088043 3.329357 4.065824 37 H 2.444980 6.542023 8.104419 5.261913 6.109638 38 H 4.422632 8.091803 9.417737 7.191954 8.108467 39 H 6.775681 9.925206 11.156939 9.470568 10.413578 40 H 7.129391 9.154648 9.004799 9.037170 9.974845 41 H 4.921698 7.098888 6.709289 6.585200 7.511237 42 H 5.273815 6.513181 2.260239 3.356489 3.552825 43 H 4.718874 6.960420 3.799046 2.588043 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616552 6.142316 0.000000 10 N 15.685356 14.231591 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815396 15.418374 12 C 1.321871 2.198724 1.341240 7.191559 14.597072 13 C 3.609427 2.431936 1.454778 4.897538 12.343180 14 C 4.488327 2.867603 2.438336 3.775516 11.377346 15 C 4.920703 3.702436 3.267601 3.605455 10.987175 16 C 5.561559 4.195157 4.197730 4.017258 11.127037 17 C 6.137020 5.131197 5.121685 4.814062 11.366341 18 C 6.382976 5.788909 5.479118 5.081119 11.230671 19 C 5.594177 5.257290 4.679315 5.042616 11.460172 20 C 4.696081 4.176203 3.468321 4.537820 11.505028 21 C 5.778297 4.326974 3.755864 2.409768 9.955303 22 C 7.086854 5.391574 5.042476 1.300380 8.874982 23 C 9.194620 7.252161 7.177536 2.308080 7.765981 24 C 9.303399 7.563164 7.249567 1.377761 6.863453 25 C 10.631010 8.975581 8.576606 2.459708 5.388455 26 C 11.808601 10.034603 9.740158 3.741297 4.831502 27 C 13.043614 11.336922 10.975911 4.879892 3.508956 28 C 13.217001 11.684064 11.179748 5.072738 2.596025 29 C 12.186427 10.799157 10.191805 4.226263 3.509488 30 C 10.858126 9.424807 8.850836 2.840428 4.833000 31 C 14.578864 13.092914 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570243 16.176774 33 H 2.152620 3.226325 2.129031 7.332857 14.510760 34 H 5.896217 4.207650 4.476577 4.108946 11.209524 35 H 7.424182 6.873111 6.558871 5.486151 10.942526 36 H 6.020604 4.873107 4.030342 2.567512 9.719341 37 H 10.054175 8.029585 8.069868 3.351359 7.730140 38 H 11.848012 9.945570 9.786068 4.095844 5.635114 39 H 13.955089 12.176417 11.879927 5.845408 3.488080 40 H 12.507348 11.277444 10.570526 4.860664 3.489044 41 H 10.080364 8.798062 8.124242 2.466771 5.651412 42 H 3.931693 3.305276 2.069824 4.942956 12.127864 43 H 4.146696 2.794014 2.086120 5.117246 12.439604 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060382 3.622119 1.516442 0.000000 15 C 4.639580 4.124010 2.681372 1.558979 0.000000 16 C 5.038916 5.058941 3.891799 2.586688 1.482521 17 C 5.741046 5.744821 4.982674 3.820428 2.455131 18 C 6.290681 5.863800 5.295754 4.364615 2.818145 19 C 5.728202 4.914956 4.479237 3.863548 2.420392 20 C 4.797746 3.855406 3.152172 2.664904 1.472724 21 C 5.476493 4.791352 2.596611 1.470540 1.576499 22 C 6.613600 6.176335 3.880154 2.616507 2.672594 23 C 8.507807 8.406014 6.081574 4.784516 4.870060 24 C 8.800160 8.378479 6.033404 4.829403 4.727097 25 C 10.200039 9.648555 7.311291 6.184449 5.969982 26 C 11.284427 10.870029 8.489000 7.328772 7.190637 27 C 12.577289 12.062442 9.693890 8.580503 8.369463 28 C 12.886575 12.165958 9.871605 8.846078 8.513305 29 C 11.959496 11.097366 8.888227 7.934193 7.521151 30 C 10.593847 9.792725 7.559984 6.563198 6.186584 31 C 14.286217 13.505086 11.233797 10.244270 9.875958 32 H 1.080321 3.136817 4.463654 4.876404 5.404407 33 H 3.152182 1.080358 2.873083 4.069463 4.440986 34 H 5.143182 5.496507 4.171192 2.767089 2.224958 35 H 7.355652 6.912070 6.324329 5.354476 3.798217 36 H 5.945230 4.882840 2.758698 2.182528 2.210378 37 H 9.280294 9.329210 7.024291 5.723890 5.842382 38 H 11.211068 10.983554 8.586101 7.380686 7.361923 39 H 13.430249 13.002562 10.608919 9.474834 9.309597 40 H 12.390263 11.378781 9.275673 8.418265 7.923429 41 H 9.917765 8.981338 6.849046 5.938966 5.478819 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900254 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058229 3.631791 2.650238 22 C 3.090795 4.137317 4.655360 4.585753 3.876529 23 C 4.717305 5.573246 6.314640 6.618036 6.136129 24 C 4.828348 5.572122 6.005374 6.185092 5.775188 25 C 6.087110 6.657022 6.902172 7.105842 6.843743 26 C 7.162892 7.720513 8.079687 8.393247 8.150253 27 C 8.370670 8.825293 9.051649 9.365688 9.214156 28 C 8.646594 9.002960 9.003520 9.226750 9.159913 29 C 7.790560 8.120984 7.973759 8.082270 8.028702 30 C 6.477328 6.906786 6.855292 6.938422 6.787317 31 C 10.013399 10.298322 10.215750 10.443249 10.444326 32 H 5.561176 6.184704 6.860831 6.453645 5.634459 33 H 5.549169 6.153425 6.028684 4.910541 3.897426 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375732 3.700084 2.727557 37 H 5.537137 6.335497 7.166598 7.576997 7.139973 38 H 7.215571 7.847160 8.389614 8.767535 8.461559 39 H 9.234974 9.690671 9.989228 10.361374 10.210526 40 H 8.286154 8.528755 8.200419 8.226049 8.248201 41 H 5.925114 6.329646 6.127189 6.074041 5.923705 42 H 4.313667 5.252707 5.269974 4.253008 2.952577 43 H 4.671885 5.866791 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098629 4.722050 3.021737 2.507079 1.401264 27 C 7.283859 5.974242 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489405 5.518434 4.953960 3.764837 2.422049 30 C 5.127728 4.132242 3.772891 2.485695 1.400650 31 C 8.831539 7.726902 6.621071 5.705511 4.230507 32 H 6.302920 7.329211 9.053117 9.467226 10.897092 33 H 5.004385 6.455932 8.790451 8.600214 9.774272 34 H 2.961720 3.061180 4.264149 4.677281 6.023762 35 H 4.871055 5.274414 6.687666 6.291459 7.003189 36 H 1.085495 2.131791 4.486835 3.912322 4.945767 37 H 4.931673 3.482993 1.080118 2.212501 2.944769 38 H 6.293835 4.840719 2.721581 2.734504 2.162378 39 H 8.228639 6.868901 5.067114 4.654258 3.406319 40 H 6.951832 6.156565 5.897184 4.634957 3.406515 41 H 4.471696 3.734289 4.039986 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199787 7.344963 43 H 3.084931 4.113281 6.090407 6.132863 7.408641 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919755 13.240227 13.622339 12.748770 11.372899 33 H 11.053138 12.175981 12.160689 11.019288 9.770217 34 H 6.953231 8.232130 8.680486 7.967991 6.638312 35 H 8.128501 8.984351 8.856082 7.845317 6.853548 36 H 6.264972 7.329783 7.313121 6.227935 4.937244 37 H 2.911326 4.245371 5.282062 5.311276 4.313306 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604372 9.719722 9.744407 8.660268 7.392404 43 H 8.499635 9.715701 9.968796 9.065243 7.751017 31 32 33 34 35 31 C 0.000000 32 H 15.035610 0.000000 33 H 13.451334 4.168234 0.000000 34 H 10.077243 5.535120 6.123604 0.000000 35 H 9.982372 7.894438 7.019770 4.186018 0.000000 36 H 8.632463 6.869210 4.860577 3.972651 5.117557 37 H 6.624291 9.746875 9.768089 4.956046 7.481312 38 H 4.586826 11.772942 11.263995 6.845317 8.501828 39 H 2.673777 14.053727 13.154550 9.015655 9.904708 40 H 2.673985 13.224172 11.203550 8.584134 8.006870 41 H 4.600515 10.744654 8.888658 6.237827 6.164505 42 H 11.052892 5.194037 2.567932 4.798253 6.240315 43 H 11.330583 4.807528 3.518178 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614224 2.249157 0.000000 39 H 8.328832 4.697410 2.460373 0.000000 40 H 6.550601 6.333407 4.958905 4.301268 0.000000 41 H 4.134842 4.787078 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832312 10.686547 8.928425 43 H 3.237852 6.969145 8.527014 10.582983 9.506630 41 42 43 41 H 0.000000 42 H 6.577365 0.000000 43 H 7.127012 1.780559 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): 0.3272169 0.0637437 0.0618389 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 2865.8975320491 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1993. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2773 1323. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1745. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 2341 1829. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 Conv=0.17D-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 -0.000000033 -0.000000166 -0.000001035 2 9 -0.000000165 0.000001492 0.000000327 3 9 -0.000000103 0.000001376 0.000000842 4 8 -0.000000155 0.000000951 -0.000000948 5 1 -0.000000186 0.000001348 -0.000001081 6 7 -0.000000310 0.000002698 -0.000000235 7 7 -0.000000249 0.000002013 -0.000000860 8 7 -0.000000207 0.000001705 -0.000000374 9 7 0.000000067 -0.000000736 -0.000000018 10 7 0.000000480 -0.000003916 0.000000977 11 6 -0.000000316 0.000002590 -0.000000691 12 6 -0.000000250 0.000002147 -0.000000043 13 6 -0.000000148 0.000001040 -0.000000330 14 6 -0.000000116 0.000000796 -0.000000372 15 6 -0.000000072 0.000000892 0.000000199 16 6 -0.000000136 0.000001111 0.000000012 17 6 -0.000000102 0.000001341 0.000000486 18 6 -0.000000104 0.000001248 0.000001108 19 6 -0.000000105 0.000001315 0.000001221 20 6 -0.000000080 0.000001156 0.000000834 21 6 -0.000000035 0.000000272 -0.000000094 22 6 0.000000019 -0.000000204 -0.000000297 23 6 0.000000059 -0.000000874 -0.000000904 24 6 0.000000117 -0.000001113 -0.000000336 25 6 0.000000178 -0.000001723 -0.000000062 26 6 0.000000218 -0.000002159 -0.000000398 27 6 0.000000289 -0.000002713 -0.000000141 28 6 0.000000342 -0.000002857 0.000000479 29 6 0.000000314 -0.000002435 0.000000821 30 6 0.000000233 -0.000001853 0.000000550 31 6 0.000000418 -0.000003451 0.000000738 32 1 -0.000000374 0.000002979 -0.000001009 33 1 -0.000000204 0.000001999 0.000000373 34 1 -0.000000133 0.000001054 -0.000000450 35 1 -0.000000053 0.000001140 0.000001466 36 1 0.000000008 0.000000063 0.000000292 37 1 0.000000063 -0.000001088 -0.000001226 38 1 0.000000181 -0.000002061 -0.000000878 39 1 0.000000317 -0.000003063 -0.000000402 40 1 0.000000346 -0.000002536 0.000001286 41 1 0.000000212 -0.000001526 0.000000808 42 1 -0.000000095 0.000000905 0.000000100 43 1 -0.000000128 0.000000841 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003916 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000012 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 206 DE= -1.73D-11 DEPred=-1.43D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.73985359D-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: 0.80826 0.19174 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 -0.00000 0.00000 -0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 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D90 0.01648 -0.00000 -0.00000 -0.00000 -0.00000 0.01647 D91 0.00695 0.00000 -0.00000 0.00000 -0.00000 0.00695 D92 -3.12606 -0.00000 -0.00000 -0.00000 -0.00000 -3.12606 D93 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 0.00000 -0.00000 0.00000 -0.00548 D96 3.13748 -0.00000 0.00000 -0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 -0.00000 0.00000 0.00000 0.00000 3.12956 D100 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 -0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 0.00000 0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 -0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.186157D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618125 5.312587 7.284431 2 9 0 -1.113996 7.942138 3.832624 3 9 0 3.890601 9.618380 3.870330 4 8 0 3.106218 5.627729 4.901539 5 1 0 3.255431 5.388008 3.965259 6 7 0 5.272909 7.439831 0.955621 7 7 0 4.363237 6.039335 2.465094 8 7 0 4.956400 7.080643 3.087588 9 7 0 2.048750 7.544105 8.478211 10 7 0 -0.372942 9.400900 15.457656 11 6 0 4.576195 6.301037 1.187997 12 6 0 5.490160 7.904703 2.173833 13 6 0 4.935429 7.172733 4.539297 14 6 0 3.532498 6.929898 5.061229 15 6 0 2.417086 8.010127 4.922025 16 6 0 1.059374 7.519472 4.584769 17 6 0 0.115836 8.375086 4.148256 18 6 0 0.349410 9.805994 4.257562 19 6 0 1.638415 10.186033 4.202720 20 6 0 2.662352 9.349265 4.360359 21 6 0 3.065470 7.582002 6.293760 22 6 0 2.282568 6.923118 7.359868 23 6 0 0.985112 5.532053 8.862341 24 6 0 1.313418 6.768397 9.347573 25 6 0 0.950695 7.317983 10.667573 26 6 0 0.329384 6.523587 11.640429 27 6 0 -0.014642 7.054603 12.873225 28 6 0 0.265962 8.398118 13.149935 29 6 0 0.891170 9.200917 12.189853 30 6 0 1.229485 8.659370 10.958739 31 6 0 -0.087945 8.953645 14.428294 32 1 0 4.216048 5.648224 0.406190 33 1 0 6.011149 8.812948 2.439981 34 1 0 0.827464 6.468517 4.705281 35 1 0 -0.477378 10.443510 4.565414 36 1 0 3.693272 8.374088 6.689694 37 1 0 0.411227 4.748239 9.334512 38 1 0 0.117406 5.478746 11.441342 39 1 0 -0.494696 6.436546 13.623402 40 1 0 1.106703 10.240157 12.411391 41 1 0 1.713381 9.271424 10.207041 42 1 0 5.320193 8.149254 4.822493 43 1 0 5.578063 6.392553 4.956268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127767 0.000000 3 F 5.946434 5.277993 0.000000 4 O 2.826996 4.930444 4.195706 0.000000 5 H 3.701805 5.062911 4.278843 0.977932 0.000000 6 N 7.611599 7.022964 3.892605 4.852683 4.163906 7 N 5.593729 5.957423 3.873969 2.772325 1.975337 8 N 5.646555 6.176323 2.861594 2.970615 2.555115 9 N 2.567143 5.634081 5.378438 4.193247 5.145053 10 N 9.353088 11.739613 12.348733 11.737673 12.702109 11 C 6.847899 6.485796 4.320847 4.050256 3.207994 12 C 6.915919 6.809396 2.893680 4.278806 3.812739 13 C 4.690459 6.138967 2.742329 2.421625 2.517370 14 C 3.350096 4.911620 2.962164 1.379442 1.911894 15 C 3.673692 3.695938 2.421526 2.480150 2.914400 16 C 3.531390 2.338355 3.596066 2.805104 3.122435 17 C 4.633720 1.341475 3.983953 4.130108 4.337416 18 C 5.564376 2.407507 3.567238 5.047039 5.296131 19 C 5.766093 3.570407 2.346286 4.839518 5.068745 20 C 5.092678 4.064397 1.349499 3.786783 4.024848 21 C 2.868184 4.863623 3.271191 2.399817 3.204935 22 C 1.743842 5.001650 4.693302 2.898243 3.850506 23 C 1.714255 5.959263 7.075317 4.494017 5.399677 24 C 2.543381 6.138784 6.690625 4.927725 5.886101 25 C 3.989076 7.167220 7.754830 6.383603 7.345585 26 C 4.701287 8.065820 9.090350 7.343433 8.292137 27 C 6.077431 9.150343 10.142781 8.678912 9.634458 28 C 6.764095 9.429978 10.036838 9.153040 10.117112 29 C 6.301646 8.686109 8.853549 8.413895 9.368668 30 C 4.985232 7.535771 7.631958 7.028701 7.982169 31 C 8.197729 10.693182 11.302270 10.584113 11.548464 32 H 7.360166 6.738833 5.279046 4.630368 3.695601 33 H 7.417539 7.312008 2.681668 4.964224 4.653028 34 H 2.934848 2.588891 4.472314 2.436834 2.758651 35 H 6.173375 2.683119 4.499247 6.012229 6.312856 36 H 3.746029 5.608855 3.088044 3.329357 4.065824 37 H 2.444980 6.542023 8.104419 5.261913 6.109638 38 H 4.422632 8.091800 9.417738 7.191954 8.108467 39 H 6.775681 9.925203 11.156940 9.470568 10.413578 40 H 7.129391 9.154651 9.004800 9.037169 9.974845 41 H 4.921699 7.098891 6.709290 6.585200 7.511237 42 H 5.273815 6.513181 2.260238 3.356489 3.552825 43 H 4.718874 6.960420 3.799045 2.588043 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616552 6.142316 0.000000 10 N 15.685357 14.231591 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191559 14.597073 13 C 3.609427 2.431936 1.454778 4.897538 12.343180 14 C 4.488327 2.867604 2.438336 3.775516 11.377346 15 C 4.920703 3.702436 3.267601 3.605455 10.987175 16 C 5.561559 4.195157 4.197730 4.017258 11.127037 17 C 6.137021 5.131197 5.121685 4.814062 11.366341 18 C 6.382976 5.788910 5.479119 5.081120 11.230672 19 C 5.594178 5.257291 4.679316 5.042616 11.460173 20 C 4.696082 4.176204 3.468321 4.537820 11.505028 21 C 5.778298 4.326974 3.755864 2.409768 9.955303 22 C 7.086855 5.391574 5.042476 1.300380 8.874982 23 C 9.194620 7.252161 7.177536 2.308080 7.765981 24 C 9.303399 7.563164 7.249567 1.377761 6.863453 25 C 10.631011 8.975581 8.576607 2.459708 5.388455 26 C 11.808601 10.034603 9.740158 3.741297 4.831501 27 C 13.043614 11.336922 10.975911 4.879892 3.508956 28 C 13.217001 11.684064 11.179749 5.072738 2.596025 29 C 12.186427 10.799157 10.191805 4.226263 3.509488 30 C 10.858127 9.424807 8.850836 2.840428 4.833000 31 C 14.578865 13.092914 12.552497 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570243 16.176774 33 H 2.152620 3.226325 2.129031 7.332857 14.510760 34 H 5.896217 4.207651 4.476577 4.108945 11.209523 35 H 7.424183 6.873111 6.558871 5.486151 10.942526 36 H 6.020604 4.873107 4.030343 2.567512 9.719341 37 H 10.054175 8.029584 8.069868 3.351359 7.730140 38 H 11.848012 9.945570 9.786068 4.095844 5.635114 39 H 13.955089 12.176417 11.879928 5.845408 3.488080 40 H 12.507348 11.277445 10.570525 4.860664 3.489044 41 H 10.080364 8.798062 8.124242 2.466770 5.651412 42 H 3.931693 3.305276 2.069824 4.942957 12.127864 43 H 4.146696 2.794014 2.086120 5.117246 12.439604 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060382 3.622119 1.516442 0.000000 15 C 4.639581 4.124010 2.681372 1.558979 0.000000 16 C 5.038917 5.058942 3.891799 2.586688 1.482521 17 C 5.741047 5.744821 4.982674 3.820428 2.455131 18 C 6.290682 5.863800 5.295754 4.364615 2.818145 19 C 5.728203 4.914956 4.479237 3.863548 2.420392 20 C 4.797747 3.855406 3.152172 2.664904 1.472724 21 C 5.476493 4.791353 2.596611 1.470540 1.576498 22 C 6.613600 6.176336 3.880154 2.616507 2.672594 23 C 8.507807 8.406014 6.081574 4.784516 4.870060 24 C 8.800160 8.378479 6.033404 4.829403 4.727097 25 C 10.200039 9.648555 7.311291 6.184449 5.969982 26 C 11.284427 10.870030 8.489000 7.328772 7.190636 27 C 12.577290 12.062443 9.693890 8.580503 8.369463 28 C 12.886576 12.165958 9.871605 8.846078 8.513306 29 C 11.959496 11.097367 8.888226 7.934193 7.521151 30 C 10.593848 9.792725 7.559983 6.563198 6.186584 31 C 14.286217 13.505087 11.233797 10.244270 9.875958 32 H 1.080321 3.136817 4.463654 4.876404 5.404407 33 H 3.152182 1.080358 2.873083 4.069464 4.440986 34 H 5.143182 5.496508 4.171192 2.767089 2.224958 35 H 7.355653 6.912070 6.324329 5.354476 3.798217 36 H 5.945231 4.882841 2.758698 2.182528 2.210378 37 H 9.280294 9.329210 7.024291 5.723890 5.842382 38 H 11.211068 10.983555 8.586102 7.380686 7.361922 39 H 13.430249 13.002562 10.608920 9.474834 9.309596 40 H 12.390263 11.378781 9.275673 8.418265 7.923430 41 H 9.917765 8.981338 6.849045 5.938966 5.478820 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900254 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058229 3.631791 2.650238 22 C 3.090795 4.137317 4.655360 4.585753 3.876529 23 C 4.717305 5.573246 6.314640 6.618036 6.136129 24 C 4.828348 5.572122 6.005374 6.185092 5.775188 25 C 6.087110 6.657022 6.902172 7.105842 6.843744 26 C 7.162891 7.720512 8.079686 8.393247 8.150253 27 C 8.370670 8.825292 9.051649 9.365688 9.214155 28 C 8.646594 9.002960 9.003520 9.226750 9.159913 29 C 7.790561 8.120986 7.973760 8.082271 8.028702 30 C 6.477329 6.906787 6.855294 6.938423 6.787318 31 C 10.013399 10.298322 10.215751 10.443249 10.444327 32 H 5.561177 6.184705 6.860832 6.453646 5.634460 33 H 5.549169 6.153426 6.028684 4.910541 3.897426 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375733 3.700084 2.727557 37 H 5.537136 6.335497 7.166598 7.576997 7.139973 38 H 7.215570 7.847157 8.389612 8.767534 8.461559 39 H 9.234973 9.690669 9.989226 10.361373 10.210526 40 H 8.286156 8.528757 8.200422 8.226051 8.248203 41 H 5.925116 6.329648 6.127192 6.074043 5.923706 42 H 4.313667 5.252707 5.269974 4.253008 2.952577 43 H 4.671885 5.866791 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098630 4.722050 3.021737 2.507079 1.401264 27 C 7.283859 5.974242 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489405 5.518434 4.953960 3.764837 2.422049 30 C 5.127728 4.132242 3.772892 2.485695 1.400650 31 C 8.831539 7.726902 6.621070 5.705511 4.230507 32 H 6.302921 7.329211 9.053117 9.467226 10.897092 33 H 5.004385 6.455933 8.790451 8.600215 9.774272 34 H 2.961720 3.061180 4.264149 4.677281 6.023762 35 H 4.871055 5.274414 6.687666 6.291459 7.003189 36 H 1.085495 2.131791 4.486835 3.912322 4.945767 37 H 4.931673 3.482993 1.080118 2.212501 2.944769 38 H 6.293835 4.840719 2.721580 2.734504 2.162378 39 H 8.228639 6.868901 5.067113 4.654258 3.406319 40 H 6.951832 6.156565 5.897184 4.634957 3.406515 41 H 4.471696 3.734289 4.039986 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199787 7.344964 43 H 3.084930 4.113280 6.090407 6.132863 7.408641 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919755 13.240227 13.622340 12.748770 11.372900 33 H 11.053139 12.175981 12.160690 11.019288 9.770217 34 H 6.953230 8.232130 8.680486 7.967991 6.638313 35 H 8.128500 8.984350 8.856082 7.845319 6.853550 36 H 6.264972 7.329783 7.313121 6.227935 4.937244 37 H 2.911326 4.245371 5.282062 5.311277 4.313306 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604372 9.719723 9.744408 8.660268 7.392403 43 H 8.499636 9.715702 9.968795 9.065242 7.751016 31 32 33 34 35 31 C 0.000000 32 H 15.035610 0.000000 33 H 13.451334 4.168234 0.000000 34 H 10.077243 5.535121 6.123604 0.000000 35 H 9.982373 7.894439 7.019771 4.186018 0.000000 36 H 8.632463 6.869210 4.860578 3.972651 5.117558 37 H 6.624291 9.746875 9.768089 4.956046 7.481312 38 H 4.586826 11.772942 11.263996 6.845315 8.501825 39 H 2.673777 14.053727 13.154551 9.015654 9.904706 40 H 2.673985 13.224172 11.203550 8.584135 8.006873 41 H 4.600514 10.744655 8.888658 6.237829 6.164509 42 H 11.052892 5.194037 2.567932 4.798252 6.240315 43 H 11.330583 4.807527 3.518178 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614225 2.249156 0.000000 39 H 8.328832 4.697409 2.460373 0.000000 40 H 6.550601 6.333407 4.958905 4.301268 0.000000 41 H 4.134841 4.787079 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832313 10.686548 8.928424 43 H 3.237851 6.969145 8.527015 10.582983 9.506628 41 42 43 41 H 0.000000 42 H 6.577364 0.000000 43 H 7.127011 1.780559 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): 0.3272169 0.0637437 0.0618389 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 2865.8975134432 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1794. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2539 1380. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1794. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3229 1109. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 1 cycles NFock= 1 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 -0.000000043 -0.000000159 -0.000001030 2 9 -0.000000134 0.000001523 0.000000334 3 9 -0.000000137 0.000001373 0.000000899 4 8 -0.000000149 0.000000892 -0.000000970 5 1 -0.000000206 0.000001347 -0.000001072 6 7 -0.000000318 0.000002754 -0.000000175 7 7 -0.000000269 0.000001999 -0.000000823 8 7 -0.000000159 0.000001754 -0.000000404 9 7 0.000000116 -0.000000745 -0.000000000 10 7 0.000000487 -0.000003908 0.000000959 11 6 -0.000000355 0.000002623 -0.000000751 12 6 -0.000000227 0.000002087 -0.000000024 13 6 -0.000000101 0.000001023 -0.000000360 14 6 -0.000000124 0.000000803 -0.000000385 15 6 -0.000000066 0.000001004 0.000000167 16 6 -0.000000110 0.000001089 0.000000027 17 6 -0.000000188 0.000001280 0.000000455 18 6 -0.000000058 0.000001302 0.000001126 19 6 0.000000044 0.000001201 0.000001275 20 6 -0.000000183 0.000001201 0.000000710 21 6 -0.000000038 0.000000271 -0.000000019 22 6 -0.000000009 -0.000000210 -0.000000325 23 6 0.000000057 -0.000000862 -0.000000893 24 6 0.000000092 -0.000001122 -0.000000325 25 6 0.000000203 -0.000001716 -0.000000075 26 6 0.000000304 -0.000002177 -0.000000382 27 6 0.000000363 -0.000002781 -0.000000106 28 6 0.000000337 -0.000002879 0.000000447 29 6 0.000000246 -0.000002381 0.000000736 30 6 0.000000156 -0.000001858 0.000000508 31 6 0.000000387 -0.000003421 0.000000831 32 1 -0.000000383 0.000002978 -0.000001011 33 1 -0.000000210 0.000001972 0.000000369 34 1 -0.000000142 0.000001037 -0.000000454 35 1 -0.000000088 0.000001161 0.000001471 36 1 0.000000009 0.000000070 0.000000290 37 1 0.000000060 -0.000001085 -0.000001230 38 1 0.000000233 -0.000002076 -0.000000854 39 1 0.000000364 -0.000003073 -0.000000375 40 1 0.000000296 -0.000002512 0.000001274 41 1 0.000000161 -0.000001511 0.000000790 42 1 -0.000000092 0.000000904 0.000000105 43 1 -0.000000130 0.000000827 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003908 RMS 0.000001146 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 0.000000075 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 207 Trust test= 0.00D+00 RLast= 5.14D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.87995729D-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: 0.09076 0.90924 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 0.00000 2.86566 R19 2.05436 0.00000 -0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 -0.00000 -0.00000 0.00000 0.00000 2.94604 R22 2.77892 0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 0.00000 -0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 -0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 0.00000 2.54439 R27 2.04651 0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 -0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 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-0.00089 D109 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.458180D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618120 5.312589 7.284429 2 9 0 -1.113996 7.942138 3.832619 3 9 0 3.890601 9.618381 3.870331 4 8 0 3.106217 5.627729 4.901539 5 1 0 3.255433 5.388008 3.965260 6 7 0 5.272910 7.439831 0.955623 7 7 0 4.363243 6.039332 2.465096 8 7 0 4.956401 7.080642 3.087590 9 7 0 2.048749 7.544106 8.478211 10 7 0 -0.372935 9.400897 15.457659 11 6 0 4.576200 6.301034 1.187999 12 6 0 5.490159 7.904704 2.173834 13 6 0 4.935428 7.172734 4.539298 14 6 0 3.532497 6.929898 5.061229 15 6 0 2.417085 8.010127 4.922024 16 6 0 1.059373 7.519472 4.584767 17 6 0 0.115836 8.375086 4.148252 18 6 0 0.349409 9.805994 4.257559 19 6 0 1.638414 10.186034 4.202718 20 6 0 2.662352 9.349266 4.360359 21 6 0 3.065468 7.582003 6.293759 22 6 0 2.282565 6.923119 7.359867 23 6 0 0.985108 5.532055 8.862339 24 6 0 1.313416 6.768398 9.347572 25 6 0 0.950694 7.317983 10.667573 26 6 0 0.329385 6.523587 11.640430 27 6 0 -0.014639 7.054602 12.873227 28 6 0 0.265965 8.398117 13.149937 29 6 0 0.891171 9.200916 12.189854 30 6 0 1.229485 8.659369 10.958740 31 6 0 -0.087940 8.953643 14.428297 32 1 0 4.216056 5.648218 0.406193 33 1 0 6.011144 8.812952 2.439982 34 1 0 0.827464 6.468517 4.705277 35 1 0 -0.477379 10.443510 4.565409 36 1 0 3.693269 8.374089 6.689694 37 1 0 0.411221 4.748241 9.334510 38 1 0 0.117407 5.478746 11.441342 39 1 0 -0.494692 6.436545 13.623403 40 1 0 1.106704 10.240156 12.411392 41 1 0 1.713380 9.271424 10.207041 42 1 0 5.320192 8.149255 4.822494 43 1 0 5.578062 6.392554 4.956271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127765 0.000000 3 F 5.946434 5.277993 0.000000 4 O 2.826996 4.930444 4.195706 0.000000 5 H 3.701806 5.062913 4.278844 0.977932 0.000000 6 N 7.611598 7.022961 3.892606 4.852682 4.163905 7 N 5.593731 5.957427 3.873973 2.772325 1.975337 8 N 5.646556 6.176323 2.861596 2.970615 2.555114 9 N 2.567143 5.634085 5.378438 4.193247 5.145053 10 N 9.353088 11.739622 12.348733 11.737673 12.702109 11 C 6.847899 6.485798 4.320850 4.050256 3.207994 12 C 6.915918 6.809392 2.893678 4.278805 3.812737 13 C 4.690460 6.138967 2.742329 2.421625 2.517370 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673692 3.695938 2.421526 2.480150 2.914401 16 C 3.531388 2.338355 3.596066 2.805104 3.122436 17 C 4.633718 1.341475 3.983953 4.130108 4.337418 18 C 5.564374 2.407507 3.567238 5.047039 5.296133 19 C 5.766091 3.570407 2.346286 4.839518 5.068746 20 C 5.092677 4.064397 1.349499 3.786783 4.024850 21 C 2.868184 4.863623 3.271190 2.399817 3.204936 22 C 1.743842 5.001651 4.693301 2.898243 3.850506 23 C 1.714255 5.959264 7.075316 4.494018 5.399677 24 C 2.543381 6.138787 6.690624 4.927725 5.886102 25 C 3.989076 7.167225 7.754830 6.383603 7.345586 26 C 4.701287 8.065826 9.090349 7.343433 8.292137 27 C 6.077431 9.150350 10.142780 8.678912 9.634458 28 C 6.764095 9.429986 10.036838 9.153040 10.117113 29 C 6.301645 8.686115 8.853548 8.413895 9.368669 30 C 4.985232 7.535776 7.631957 7.028701 7.982170 31 C 8.197729 10.693191 11.302270 10.584113 11.548465 32 H 7.360167 6.738837 5.279050 4.630368 3.695601 33 H 7.417537 7.312001 2.681663 4.964223 4.653026 34 H 2.934847 2.588891 4.472314 2.436834 2.758652 35 H 6.173373 2.683119 4.499247 6.012229 6.312858 36 H 3.746029 5.608855 3.088043 3.329357 4.065824 37 H 2.444980 6.542024 8.104419 5.261913 6.109639 38 H 4.422632 8.091806 9.417737 7.191954 8.108468 39 H 6.775681 9.925211 11.156940 9.470567 10.413578 40 H 7.129391 9.154658 9.004799 9.037169 9.974845 41 H 4.921698 7.098896 6.709290 6.585200 7.511237 42 H 5.273815 6.513181 2.260238 3.356489 3.552825 43 H 4.718876 6.960420 3.799045 2.588043 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616553 6.142315 0.000000 10 N 15.685356 14.231592 13.667627 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418376 12 C 1.321871 2.198724 1.341240 7.191558 14.597071 13 C 3.609427 2.431936 1.454778 4.897537 12.343178 14 C 4.488326 2.867605 2.438336 3.775516 11.377345 15 C 4.920702 3.702439 3.267601 3.605456 10.987177 16 C 5.561557 4.195161 4.197730 4.017260 11.127042 17 C 6.137019 5.131201 5.121686 4.814065 11.366348 18 C 6.382975 5.788914 5.479119 5.081122 11.230678 19 C 5.594177 5.257296 4.679317 5.042618 11.460177 20 C 4.696081 4.176208 3.468322 4.537821 11.505030 21 C 5.778297 4.326976 3.755864 2.409768 9.955303 22 C 7.086854 5.391575 5.042476 1.300380 8.874982 23 C 9.194619 7.252162 7.177536 2.308080 7.765981 24 C 9.303399 7.563165 7.249567 1.377761 6.863453 25 C 10.631010 8.975582 8.576606 2.459708 5.388455 26 C 11.808600 10.034604 9.740158 3.741297 4.831502 27 C 13.043614 11.336922 10.975911 4.879892 3.508956 28 C 13.217000 11.684065 11.179748 5.072738 2.596025 29 C 12.186427 10.799158 10.191804 4.226263 3.509488 30 C 10.858126 9.424809 8.850835 2.840428 4.833000 31 C 14.578864 13.092914 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570245 16.176776 33 H 2.152620 3.226325 2.129031 7.332855 14.510757 34 H 5.896215 4.207653 4.476576 4.108948 11.209528 35 H 7.424181 6.873116 6.558872 5.486154 10.942535 36 H 6.020604 4.873108 4.030343 2.567511 9.719340 37 H 10.054174 8.029585 8.069868 3.351359 7.730140 38 H 11.848011 9.945570 9.786067 4.095844 5.635114 39 H 13.955088 12.176417 11.879927 5.845408 3.488081 40 H 12.507348 11.277446 10.570525 4.860664 3.489044 41 H 10.080364 8.798063 8.124242 2.466771 5.651412 42 H 3.931693 3.305277 2.069824 4.942956 12.127862 43 H 4.146696 2.794012 2.086120 5.117244 12.439600 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639582 4.124008 2.681372 1.558979 0.000000 16 C 5.038918 5.058939 3.891799 2.586688 1.482521 17 C 5.741049 5.744818 4.982674 3.820428 2.455131 18 C 6.290684 5.863797 5.295754 4.364615 2.818145 19 C 5.728206 4.914954 4.479237 3.863549 2.420392 20 C 4.797750 3.855404 3.152172 2.664904 1.472724 21 C 5.476494 4.791351 2.596611 1.470540 1.576499 22 C 6.613601 6.176334 3.880154 2.616507 2.672595 23 C 8.507807 8.406013 6.081574 4.784516 4.870060 24 C 8.800161 8.378478 6.033403 4.829403 4.727098 25 C 10.200040 9.648554 7.311289 6.184449 5.969983 26 C 11.284427 10.870028 8.488999 7.328772 7.190638 27 C 12.577290 12.062441 9.693889 8.580503 8.369465 28 C 12.886576 12.165956 9.871603 8.846077 8.513307 29 C 11.959497 11.097365 8.888225 7.934192 7.521153 30 C 10.593849 9.792723 7.559982 6.563197 6.186586 31 C 14.286218 13.505085 11.233795 10.244269 9.875960 32 H 1.080321 3.136817 4.463654 4.876405 5.404410 33 H 3.152183 1.080358 2.873084 4.069462 4.440982 34 H 5.143183 5.496505 4.171192 2.767089 2.224958 35 H 7.355656 6.912067 6.324329 5.354476 3.798217 36 H 5.945231 4.882840 2.758698 2.182528 2.210378 37 H 9.280294 9.329210 7.024291 5.723890 5.842382 38 H 11.211068 10.983553 8.586101 7.380686 7.361924 39 H 13.430250 13.002560 10.608918 9.474834 9.309598 40 H 12.390265 11.378779 9.275671 8.418264 7.923432 41 H 9.917766 8.981336 6.849044 5.938965 5.478821 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900253 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058229 3.631791 2.650238 22 C 3.090796 4.137317 4.655361 4.585753 3.876529 23 C 4.717305 5.573246 6.314640 6.618035 6.136129 24 C 4.828351 5.572125 6.005376 6.185093 5.775189 25 C 6.087113 6.657026 6.902176 7.105844 6.843745 26 C 7.162894 7.720517 8.079690 8.393249 8.150254 27 C 8.370674 8.825298 9.051654 9.365691 9.214157 28 C 8.646598 9.002966 9.003526 9.226754 9.159915 29 C 7.790565 8.120991 7.973765 8.082274 8.028704 30 C 6.477333 6.906792 6.855298 6.938426 6.787319 31 C 10.013404 10.298328 10.215757 10.443253 10.444328 32 H 5.561180 6.184709 6.860837 6.453651 5.634464 33 H 5.549164 6.153419 6.028678 4.910535 3.897421 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375733 3.700084 2.727556 37 H 5.537137 6.335497 7.166598 7.576997 7.139972 38 H 7.215573 7.847162 8.389616 8.767536 8.461560 39 H 9.234977 9.690675 9.989232 10.361376 10.210528 40 H 8.286159 8.528763 8.200427 8.226055 8.248204 41 H 5.925119 6.329652 6.127196 6.074045 5.923707 42 H 4.313666 5.252706 5.269973 4.253008 2.952577 43 H 4.671885 5.866791 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098629 4.722050 3.021737 2.507079 1.401264 27 C 7.283859 5.974242 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489405 5.518434 4.953960 3.764837 2.422049 30 C 5.127728 4.132242 3.772891 2.485695 1.400650 31 C 8.831539 7.726902 6.621071 5.705511 4.230507 32 H 6.302922 7.329212 9.053118 9.467227 10.897093 33 H 5.004382 6.455930 8.790449 8.600212 9.774269 34 H 2.961720 3.061181 4.264150 4.677283 6.023765 35 H 4.871055 5.274414 6.687666 6.291461 7.003194 36 H 1.085495 2.131791 4.486834 3.912322 4.945766 37 H 4.931673 3.482993 1.080118 2.212501 2.944769 38 H 6.293835 4.840719 2.721581 2.734504 2.162378 39 H 8.228639 6.868901 5.067114 4.654258 3.406319 40 H 6.951832 6.156565 5.897184 4.634957 3.406515 41 H 4.471696 3.734289 4.039986 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199786 7.344962 43 H 3.084930 4.113280 6.090407 6.132862 7.408639 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919756 13.240228 13.622341 12.748772 11.372902 33 H 11.053136 12.175978 12.160687 11.019285 9.770214 34 H 6.953234 8.232134 8.680490 7.967995 6.638316 35 H 8.128505 8.984357 8.856089 7.845325 6.853555 36 H 6.264971 7.329782 7.313120 6.227934 4.937243 37 H 2.911326 4.245371 5.282062 5.311276 4.313306 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604371 9.719721 9.744406 8.660266 7.392402 43 H 8.499633 9.715699 9.968792 9.065239 7.751013 31 32 33 34 35 31 C 0.000000 32 H 15.035612 0.000000 33 H 13.451331 4.168234 0.000000 34 H 10.077248 5.535122 6.123600 0.000000 35 H 9.982380 7.894444 7.019764 4.186018 0.000000 36 H 8.632462 6.869211 4.860576 3.972651 5.117558 37 H 6.624291 9.746876 9.768087 4.956047 7.481312 38 H 4.586826 11.772942 11.263993 6.845319 8.501830 39 H 2.673777 14.053728 13.154548 9.015658 9.904713 40 H 2.673985 13.224174 11.203547 8.584139 8.006880 41 H 4.600515 10.744657 8.888655 6.237832 6.164514 42 H 11.052890 5.194037 2.567932 4.798252 6.240315 43 H 11.330579 4.807526 3.518181 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614224 2.249157 0.000000 39 H 8.328831 4.697410 2.460373 0.000000 40 H 6.550600 6.333407 4.958905 4.301268 0.000000 41 H 4.134840 4.787078 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832312 10.686546 8.928422 43 H 3.237851 6.969146 8.527013 10.582980 9.506625 41 42 43 41 H 0.000000 42 H 6.577363 0.000000 43 H 7.127009 1.780559 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): 0.3272167 0.0637437 0.0618389 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 2865.8973960397 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000006 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2666 2025. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2865 572. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 2 cycles NFock= 2 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 0.000000003 -0.000000152 -0.000001031 2 9 -0.000000164 0.000001505 0.000000340 3 9 -0.000000205 0.000001337 0.000000874 4 8 -0.000000146 0.000000868 -0.000000961 5 1 -0.000000212 0.000001360 -0.000001061 6 7 -0.000000280 0.000002708 -0.000000176 7 7 -0.000000332 0.000002044 -0.000000768 8 7 -0.000000145 0.000001782 -0.000000437 9 7 0.000000056 -0.000000720 -0.000000018 10 7 0.000000464 -0.000003920 0.000000955 11 6 -0.000000330 0.000002634 -0.000000809 12 6 -0.000000233 0.000002063 0.000000011 13 6 -0.000000101 0.000001048 -0.000000361 14 6 -0.000000123 0.000000800 -0.000000409 15 6 -0.000000067 0.000001073 0.000000174 16 6 -0.000000073 0.000001071 0.000000045 17 6 -0.000000190 0.000001241 0.000000464 18 6 -0.000000040 0.000001359 0.000001101 19 6 0.000000105 0.000001102 0.000001261 20 6 -0.000000161 0.000001273 0.000000723 21 6 -0.000000058 0.000000283 -0.000000004 22 6 0.000000007 -0.000000240 -0.000000333 23 6 0.000000074 -0.000000860 -0.000000871 24 6 0.000000078 -0.000001130 -0.000000311 25 6 0.000000202 -0.000001705 -0.000000081 26 6 0.000000235 -0.000002145 -0.000000419 27 6 0.000000271 -0.000002787 -0.000000150 28 6 0.000000342 -0.000002892 0.000000426 29 6 0.000000343 -0.000002388 0.000000756 30 6 0.000000232 -0.000001897 0.000000534 31 6 0.000000398 -0.000003393 0.000000865 32 1 -0.000000393 0.000002979 -0.000001008 33 1 -0.000000203 0.000001951 0.000000359 34 1 -0.000000146 0.000001038 -0.000000453 35 1 -0.000000113 0.000001176 0.000001489 36 1 0.000000015 0.000000064 0.000000286 37 1 0.000000067 -0.000001092 -0.000001230 38 1 0.000000188 -0.000002065 -0.000000871 39 1 0.000000315 -0.000003059 -0.000000391 40 1 0.000000337 -0.000002522 0.000001297 41 1 0.000000206 -0.000001521 0.000000818 42 1 -0.000000096 0.000000896 0.000000096 43 1 -0.000000128 0.000000831 -0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003920 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000036 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 208 Trust test= 0.00D+00 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.13453202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.95945 0.04055 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 -0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 -0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 -0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 -0.00000 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0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 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 0.000019 0.000004 NO Predicted change in Energy=-7.517178D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618146 5.312577 7.284438 2 9 0 -1.113996 7.942145 3.832650 3 9 0 3.890605 9.618374 3.870326 4 8 0 3.106219 5.627725 4.901538 5 1 0 3.255421 5.388010 3.965254 6 7 0 5.272906 7.439835 0.955615 7 7 0 4.363213 6.039348 2.465083 8 7 0 4.956396 7.080642 3.087580 9 7 0 2.048757 7.544102 8.478212 10 7 0 -0.372972 9.400911 15.457640 11 6 0 4.576173 6.301052 1.187986 12 6 0 5.490169 7.904697 2.173828 13 6 0 4.935431 7.172726 4.539290 14 6 0 3.532502 6.929893 5.061228 15 6 0 2.417093 8.010124 4.922031 16 6 0 1.059377 7.519473 4.584782 17 6 0 0.115839 8.375090 4.148275 18 6 0 0.349417 9.805998 4.257582 19 6 0 1.638423 10.186032 4.202732 20 6 0 2.662360 9.349263 4.360364 21 6 0 3.065481 7.581996 6.293762 22 6 0 2.282580 6.923112 7.359871 23 6 0 0.985130 5.532046 8.862347 24 6 0 1.313428 6.768393 9.347575 25 6 0 0.950697 7.317982 10.667571 26 6 0 0.329392 6.523585 11.640431 27 6 0 -0.014641 7.054603 12.873223 28 6 0 0.265948 8.398123 13.149926 29 6 0 0.891149 9.200923 12.189841 30 6 0 1.229473 8.659373 10.958731 31 6 0 -0.087968 8.953654 14.428281 32 1 0 4.216012 5.648249 0.406177 33 1 0 6.011175 8.812931 2.439979 34 1 0 0.827466 6.468518 4.705294 35 1 0 -0.477367 10.443516 4.565440 36 1 0 3.693287 8.374080 6.689695 37 1 0 0.411247 4.748230 9.334519 38 1 0 0.117427 5.478741 11.441348 39 1 0 -0.494691 6.436546 13.623402 40 1 0 1.106671 10.240167 12.411374 41 1 0 1.713364 9.271428 10.207031 42 1 0 5.320200 8.149245 4.822488 43 1 0 5.578065 6.392543 4.956256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127774 0.000000 3 F 5.946437 5.277992 0.000000 4 O 2.826994 4.930445 4.195705 0.000000 5 H 3.701802 5.062904 4.278838 0.977932 0.000000 6 N 7.611603 7.022975 3.892599 4.852688 4.163912 7 N 5.593726 5.957407 3.873951 2.772324 1.975338 8 N 5.646554 6.176324 2.861588 2.970617 2.555119 9 N 2.567143 5.634065 5.378440 4.193247 5.145051 10 N 9.353088 11.739570 12.348734 11.737674 12.702108 11 C 6.847900 6.485789 4.320830 4.050259 3.207998 12 C 6.915922 6.809412 2.893682 4.278810 3.812745 13 C 4.690455 6.138968 2.742329 2.421625 2.517373 14 C 3.350094 4.911620 2.962164 1.379442 1.911894 15 C 3.673696 3.695939 2.421526 2.480150 2.914396 16 C 3.531395 2.338355 3.596065 2.805104 3.122428 17 C 4.633727 1.341475 3.983952 4.130109 4.337409 18 C 5.564383 2.407507 3.567238 5.047039 5.296124 19 C 5.766098 3.570406 2.346286 4.839517 5.068737 20 C 5.092683 4.064397 1.349498 3.786783 4.024843 21 C 2.868184 4.863621 3.271193 2.399818 3.204934 22 C 1.743842 5.001645 4.693304 2.898243 3.850504 23 C 1.714256 5.959258 7.075319 4.494016 5.399674 24 C 2.543381 6.138768 6.690627 4.927725 5.886100 25 C 3.989076 7.167195 7.754831 6.383603 7.345584 26 C 4.701287 8.065800 9.090351 7.343433 8.292135 27 C 6.077431 9.150315 10.142782 8.678912 9.634456 28 C 6.764095 9.429941 10.036839 9.153041 10.117111 29 C 6.301645 8.686067 8.853549 8.413896 9.368667 30 C 4.985232 7.535734 7.631958 7.028702 7.982167 31 C 8.197729 10.693142 11.302270 10.584114 11.548463 32 H 7.360166 6.738818 5.279025 4.630370 3.695604 33 H 7.417544 7.312036 2.681687 4.964230 4.653035 34 H 2.934853 2.588891 4.472313 2.436835 2.758645 35 H 6.173383 2.683120 4.499247 6.012229 6.312849 36 H 3.746028 5.608854 3.088048 3.329357 4.065823 37 H 2.444980 6.542020 8.104421 5.261912 6.109636 38 H 4.422632 8.091789 9.417739 7.191954 8.108466 39 H 6.775681 9.925179 11.156941 9.470568 10.413577 40 H 7.129391 9.154604 9.004799 9.037171 9.974843 41 H 4.921699 7.098851 6.709290 6.585202 7.511235 42 H 5.273811 6.513183 2.260242 3.356489 3.552827 43 H 4.718868 6.960420 3.799046 2.588042 2.717692 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185076 6.616548 6.142318 0.000000 10 N 15.685359 14.231588 13.667633 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815394 15.418371 12 C 1.321871 2.198724 1.341240 7.191564 14.597080 13 C 3.609427 2.431937 1.454778 4.897541 12.343189 14 C 4.488330 2.867599 2.438336 3.775517 11.377348 15 C 4.920707 3.702424 3.267600 3.605449 10.987165 16 C 5.561567 4.195143 4.197731 4.017247 11.127016 17 C 6.137029 5.131181 5.121686 4.814048 11.366309 18 C 6.382982 5.788892 5.479117 5.081107 11.230639 19 C 5.594179 5.257271 4.679312 5.042608 11.460152 20 C 4.696082 4.176186 3.468317 4.537817 11.505018 21 C 5.778300 4.326969 3.755864 2.409768 9.955304 22 C 7.086857 5.391570 5.042477 1.300380 8.874982 23 C 9.194623 7.252158 7.177537 2.308080 7.765980 24 C 9.303402 7.563160 7.249569 1.377761 6.863453 25 C 10.631013 8.975578 8.576609 2.459708 5.388455 26 C 11.808604 10.034600 9.740160 3.741297 4.831501 27 C 13.043617 11.336919 10.975914 4.879892 3.508956 28 C 13.217003 11.684061 11.179752 5.072739 2.596025 29 C 12.186429 10.799153 10.191809 4.226264 3.509488 30 C 10.858128 9.424803 8.850839 2.840428 4.833000 31 C 14.578867 13.092911 12.552501 6.477327 1.157949 32 H 2.151439 2.100885 3.128872 8.570238 16.176766 33 H 2.152619 3.226325 2.129031 7.332866 14.510773 34 H 5.896227 4.207641 4.476579 4.108934 11.209502 35 H 7.424188 6.873093 6.558870 5.486135 10.942483 36 H 6.020605 4.873102 4.030342 2.567515 9.719347 37 H 10.054179 8.029581 8.069868 3.351359 7.730139 38 H 11.848015 9.945568 9.786069 4.095843 5.635114 39 H 13.955092 12.176415 11.879930 5.845408 3.488080 40 H 12.507349 11.277440 10.570530 4.860665 3.489045 41 H 10.080365 8.798057 8.124246 2.466771 5.651412 42 H 3.931692 3.305276 2.069823 4.942960 12.127875 43 H 4.146694 2.794022 2.086121 5.117253 12.439622 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060381 3.622124 1.516442 0.000000 15 C 4.639574 4.124019 2.681372 1.558979 0.000000 16 C 5.038911 5.058954 3.891799 2.586688 1.482521 17 C 5.741039 5.744836 4.982675 3.820428 2.455131 18 C 6.290670 5.863813 5.295754 4.364615 2.818145 19 C 5.728188 4.914966 4.479235 3.863547 2.420391 20 C 4.797734 3.855414 3.152171 2.664903 1.472724 21 C 5.476491 4.791357 2.596611 1.470540 1.576498 22 C 6.613599 6.176340 3.880155 2.616507 2.672593 23 C 8.507806 8.406018 6.081573 4.784515 4.870059 24 C 8.800159 8.378484 6.033407 4.829404 4.727093 25 C 10.200037 9.648560 7.311295 6.184450 5.969976 26 C 11.284426 10.870035 8.489003 7.328773 7.190632 27 C 12.577288 12.062448 9.693896 8.580504 8.369457 28 C 12.886572 12.165964 9.871612 8.846079 8.513297 29 C 11.959492 11.097373 8.888235 7.934195 7.521141 30 C 10.593844 9.792731 7.559991 6.563199 6.186575 31 C 14.286214 13.505093 11.233806 10.244271 9.875949 32 H 1.080321 3.136817 4.463655 4.876402 5.404396 33 H 3.152182 1.080358 2.873082 4.069471 4.441003 34 H 5.143180 5.496520 4.171192 2.767089 2.224958 35 H 7.355641 6.912083 6.324329 5.354475 3.798216 36 H 5.945228 4.882844 2.758698 2.182529 2.210378 37 H 9.280294 9.329214 7.024290 5.723889 5.842382 38 H 11.211068 10.983558 8.586103 7.380686 7.361920 39 H 13.430249 13.002567 10.608924 9.474835 9.309591 40 H 12.390258 11.378788 9.275684 8.418267 7.923418 41 H 9.917760 8.981345 6.849055 5.938968 5.478808 42 H 4.144755 2.665350 1.087123 2.177080 2.908143 43 H 3.900258 3.168003 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453962 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442959 2.734733 2.359847 1.331720 0.000000 21 C 2.636091 3.732627 4.058229 3.631791 2.650239 22 C 3.090792 4.137313 4.655358 4.585751 3.876530 23 C 4.717302 5.573243 6.314639 6.618035 6.136130 24 C 4.828339 5.572110 6.005363 6.185085 5.775186 25 C 6.087096 6.657003 6.902154 7.105830 6.843738 26 C 7.162880 7.720497 8.079672 8.393238 8.150249 27 C 8.370656 8.825272 9.051629 9.365676 9.214150 28 C 8.646575 9.002932 9.003492 9.226732 9.159905 29 C 7.790539 8.120953 7.973727 8.082250 8.028692 30 C 6.477309 6.906758 6.855264 6.938404 6.787308 31 C 10.013379 10.298291 10.215720 10.443229 10.444317 32 H 5.561165 6.184689 6.860812 6.453624 5.634441 33 H 5.549190 6.153452 6.028712 4.910566 3.897447 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191873 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700084 2.727559 37 H 5.537135 6.335496 7.166599 7.576998 7.139974 38 H 7.215564 7.847149 8.389606 8.767530 8.461558 39 H 9.234961 9.690651 9.989210 10.361363 10.210522 40 H 8.286130 8.528720 8.200382 8.226025 8.248190 41 H 5.925093 6.329615 6.127158 6.074020 5.923695 42 H 4.313668 5.252708 5.269975 4.253009 2.952578 43 H 4.671885 5.866791 6.283198 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098630 4.722050 3.021737 2.507079 1.401264 27 C 7.283859 5.974242 4.405094 3.778344 2.422013 28 C 7.450533 6.306124 5.207203 4.267448 2.792431 29 C 6.489406 5.518434 4.953959 3.764837 2.422049 30 C 5.127729 4.132243 3.772891 2.485695 1.400650 31 C 8.831539 7.726903 6.621070 5.705511 4.230507 32 H 6.302916 7.329208 9.053116 9.467222 10.897086 33 H 5.004393 6.455941 8.790457 8.600223 9.774282 34 H 2.961719 3.061175 4.264145 4.677270 6.023747 35 H 4.871053 5.274410 6.687664 6.291445 7.003166 36 H 1.085495 2.131792 4.486835 3.912324 4.945770 37 H 4.931673 3.482993 1.080118 2.212501 2.944768 38 H 6.293835 4.840718 2.721580 2.734504 2.162378 39 H 8.228639 6.868901 5.067113 4.654258 3.406319 40 H 6.951833 6.156566 5.897184 4.634957 3.406515 41 H 4.471697 3.734289 4.039986 2.676528 2.147024 42 H 2.751395 4.143531 6.477887 6.199789 7.344968 43 H 3.084931 4.113282 6.090407 6.132868 7.408650 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919751 13.240222 13.622333 12.748762 11.372892 33 H 11.053147 12.175991 12.160701 11.019301 9.770229 34 H 6.953218 8.232115 8.680466 7.967969 6.638293 35 H 8.128482 8.984325 8.856046 7.845276 6.853512 36 H 6.264974 7.329786 7.313126 6.227941 4.937250 37 H 2.911325 4.245370 5.282061 5.311276 4.313305 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604375 9.719728 9.744416 8.660278 7.392412 43 H 8.499643 9.715712 9.968810 9.065259 7.751031 31 32 33 34 35 31 C 0.000000 32 H 15.035602 0.000000 33 H 13.451347 4.168234 0.000000 34 H 10.077222 5.535114 6.123623 0.000000 35 H 9.982332 7.894419 7.019798 4.186019 0.000000 36 H 8.632468 6.869206 4.860584 3.972649 5.117556 37 H 6.624290 9.746874 9.768095 4.956043 7.481312 38 H 4.586826 11.772941 11.264002 6.845308 8.501817 39 H 2.673777 14.053724 13.154559 9.015640 9.904685 40 H 2.673985 13.224162 11.203565 8.584111 8.006822 41 H 4.600515 10.744645 8.888672 6.237807 6.164466 42 H 11.052901 5.194036 2.567931 4.798253 6.240315 43 H 11.330599 4.807533 3.518169 4.757830 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614225 2.249157 0.000000 39 H 8.328834 4.697409 2.460373 0.000000 40 H 6.550609 6.333406 4.958905 4.301268 0.000000 41 H 4.134849 4.787078 4.295933 4.958191 2.483075 42 H 2.486737 7.484862 8.832313 10.686551 8.928436 43 H 3.237852 6.969144 8.527017 10.582992 9.506648 41 42 43 41 H 0.000000 42 H 6.577375 0.000000 43 H 7.127028 1.780559 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): 0.3272177 0.0637438 0.0618389 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 2865.8980665940 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000020 -0.000011 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2641. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 2928 1772. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2641. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 743 629. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000118 -0.000000176 -0.000001002 2 9 -0.000000066 0.000001526 0.000000321 3 9 0.000000025 0.000001457 0.000000852 4 8 -0.000000141 0.000000998 -0.000001001 5 1 -0.000000154 0.000001292 -0.000001099 6 7 -0.000000352 0.000002761 -0.000000232 7 7 -0.000000078 0.000001894 -0.000000938 8 7 -0.000000286 0.000001745 -0.000000254 9 7 0.000000159 -0.000000767 -0.000000058 10 7 0.000000522 -0.000003914 0.000001001 11 6 -0.000000315 0.000002475 -0.000000576 12 6 -0.000000306 0.000002213 -0.000000138 13 6 -0.000000159 0.000001019 -0.000000364 14 6 -0.000000151 0.000000804 -0.000000336 15 6 -0.000000047 0.000000816 0.000000147 16 6 -0.000000206 0.000001162 0.000000034 17 6 -0.000000128 0.000001381 0.000000465 18 6 -0.000000116 0.000001115 0.000001172 19 6 -0.000000261 0.000001566 0.000001181 20 6 -0.000000130 0.000000961 0.000000894 21 6 0.000000005 0.000000253 -0.000000093 22 6 0.000000019 -0.000000123 -0.000000265 23 6 0.000000024 -0.000000922 -0.000000984 24 6 0.000000135 -0.000001101 -0.000000341 25 6 0.000000180 -0.000001742 -0.000000062 26 6 0.000000147 -0.000002157 -0.000000390 27 6 0.000000321 -0.000002575 -0.000000090 28 6 0.000000337 -0.000002812 0.000000561 29 6 0.000000270 -0.000002515 0.000000916 30 6 0.000000260 -0.000001811 0.000000592 31 6 0.000000435 -0.000003547 0.000000552 32 1 -0.000000331 0.000002956 -0.000001015 33 1 -0.000000240 0.000002069 0.000000391 34 1 -0.000000125 0.000001068 -0.000000450 35 1 -0.000000013 0.000001109 0.000001400 36 1 -0.000000021 0.000000077 0.000000299 37 1 0.000000057 -0.000001083 -0.000001215 38 1 0.000000166 -0.000002060 -0.000000890 39 1 0.000000325 -0.000003059 -0.000000420 40 1 0.000000364 -0.000002561 0.000001281 41 1 0.000000216 -0.000001529 0.000000778 42 1 -0.000000104 0.000000912 0.000000113 43 1 -0.000000121 0.000000825 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003914 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 0.000000370 RMS 0.000000095 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 209 DE= -1.64D-11 DEPred=-7.52D-12 R= 2.18D+00 Trust test= 2.18D+00 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.16675079D-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: 0.03688 0.96312 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 -0.00000 2.74913 R13 2.45736 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-0.00000 -0.00000 -0.00000 0.01647 D91 0.00695 -0.00000 -0.00000 -0.00000 -0.00000 0.00695 D92 -3.12606 -0.00000 -0.00000 -0.00000 -0.00000 -3.12607 D93 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00548 D96 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 -0.00000 0.00000 0.00000 0.00000 3.12956 D100 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 -0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D105 0.00277 -0.00000 -0.00000 0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 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 0.000016 0.000004 NO Predicted change in Energy=-1.677647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618156 5.312575 7.284441 2 9 0 -1.113999 7.942132 3.832655 3 9 0 3.890597 9.618376 3.870323 4 8 0 3.106225 5.627726 4.901539 5 1 0 3.255428 5.388010 3.965256 6 7 0 5.272903 7.439838 0.955613 7 7 0 4.363218 6.039348 2.465084 8 7 0 4.956396 7.080646 3.087579 9 7 0 2.048758 7.544103 8.478211 10 7 0 -0.372973 9.400913 15.457639 11 6 0 4.576176 6.301051 1.187987 12 6 0 5.490164 7.904703 2.173825 13 6 0 4.935432 7.172733 4.539289 14 6 0 3.532504 6.929895 5.061228 15 6 0 2.417091 8.010123 4.922031 16 6 0 1.059376 7.519467 4.584784 17 6 0 0.115835 8.375081 4.148278 18 6 0 0.349409 9.805990 4.257583 19 6 0 1.638413 10.186028 4.202731 20 6 0 2.662353 9.349262 4.360363 21 6 0 3.065482 7.581998 6.293762 22 6 0 2.282584 6.923112 7.359872 23 6 0 0.985138 5.532043 8.862349 24 6 0 1.313431 6.768393 9.347575 25 6 0 0.950698 7.317982 10.667571 26 6 0 0.329366 6.523593 11.640420 27 6 0 -0.014668 7.054612 12.873212 28 6 0 0.265948 8.398124 13.149926 29 6 0 0.891176 9.200917 12.189851 30 6 0 1.229499 8.659366 10.958741 31 6 0 -0.087969 8.953656 14.428280 32 1 0 4.216018 5.648245 0.406179 33 1 0 6.011165 8.812941 2.439974 34 1 0 0.827469 6.468512 4.705297 35 1 0 -0.477377 10.443505 4.565442 36 1 0 3.693286 8.374084 6.689694 37 1 0 0.411260 4.748225 9.334523 38 1 0 0.117377 5.478755 11.441329 39 1 0 -0.494739 6.436561 13.623382 40 1 0 1.106718 10.240155 12.411392 41 1 0 1.713411 9.271415 10.207049 42 1 0 5.320197 8.149253 4.822485 43 1 0 5.578069 6.392553 4.956255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127774 0.000000 3 F 5.946437 5.277992 0.000000 4 O 2.826994 4.930445 4.195705 0.000000 5 H 3.701802 5.062906 4.278838 0.977932 0.000000 6 N 7.611602 7.022976 3.892599 4.852687 4.163911 7 N 5.593726 5.957412 3.873953 2.772324 1.975337 8 N 5.646554 6.176326 2.861588 2.970616 2.555118 9 N 2.567143 5.634062 5.378440 4.193248 5.145052 10 N 9.353088 11.739567 12.348733 11.737675 12.702108 11 C 6.847899 6.485793 4.320832 4.050258 3.207997 12 C 6.915921 6.809412 2.893682 4.278810 3.812744 13 C 4.690455 6.138968 2.742329 2.421625 2.517372 14 C 3.350094 4.911620 2.962164 1.379442 1.911894 15 C 3.673696 3.695939 2.421526 2.480150 2.914397 16 C 3.531396 2.338355 3.596065 2.805104 3.122430 17 C 4.633727 1.341475 3.983952 4.130109 4.337411 18 C 5.564384 2.407507 3.567238 5.047040 5.296126 19 C 5.766098 3.570406 2.346286 4.839517 5.068739 20 C 5.092683 4.064397 1.349498 3.786783 4.024844 21 C 2.868184 4.863621 3.271194 2.399818 3.204934 22 C 1.743842 5.001644 4.693305 2.898243 3.850504 23 C 1.714255 5.959256 7.075319 4.494016 5.399674 24 C 2.543381 6.138765 6.690627 4.927725 5.886100 25 C 3.989076 7.167191 7.754832 6.383604 7.345584 26 C 4.701287 8.065777 9.090350 7.343436 8.292137 27 C 6.077431 9.150295 10.142781 8.678914 9.634458 28 C 6.764096 9.429938 10.036839 9.153041 10.117111 29 C 6.301646 8.686080 8.853550 8.413895 9.368666 30 C 4.985232 7.535749 7.631960 7.028701 7.982167 31 C 8.197729 10.693138 11.302270 10.584115 11.548463 32 H 7.360166 6.738823 5.279027 4.630369 3.695603 33 H 7.417543 7.312033 2.681684 4.964229 4.653033 34 H 2.934853 2.588892 4.472313 2.436835 2.758647 35 H 6.173383 2.683120 4.499247 6.012229 6.312851 36 H 3.746028 5.608854 3.088050 3.329357 4.065823 37 H 2.444980 6.542019 8.104422 5.261911 6.109635 38 H 4.422632 8.091752 9.417738 7.191958 8.108469 39 H 6.775681 9.925149 11.156939 9.470571 10.413578 40 H 7.129392 9.154628 9.004802 9.037169 9.974842 41 H 4.921699 7.098883 6.709294 6.585199 7.511234 42 H 5.273811 6.513182 2.260241 3.356489 3.552827 43 H 4.718868 6.960420 3.799046 2.588042 2.717691 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185076 6.616549 6.142318 0.000000 10 N 15.685359 14.231589 13.667633 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815395 15.418372 12 C 1.321871 2.198724 1.341240 7.191564 14.597079 13 C 3.609427 2.431937 1.454778 4.897542 12.343189 14 C 4.488330 2.867599 2.438336 3.775517 11.377347 15 C 4.920707 3.702426 3.267600 3.605449 10.987164 16 C 5.561567 4.195147 4.197731 4.017245 11.127014 17 C 6.137030 5.131185 5.121687 4.814046 11.366306 18 C 6.382983 5.788896 5.479119 5.081105 11.230636 19 C 5.594180 5.257275 4.679313 5.042606 11.460149 20 C 4.696083 4.176189 3.468318 4.537816 11.505017 21 C 5.778300 4.326970 3.755864 2.409768 9.955303 22 C 7.086857 5.391570 5.042477 1.300380 8.874982 23 C 9.194623 7.252158 7.177536 2.308080 7.765981 24 C 9.303402 7.563161 7.249569 1.377761 6.863454 25 C 10.631013 8.975578 8.576609 2.459708 5.388456 26 C 11.808605 10.034603 9.740164 3.741298 4.831501 27 C 13.043618 11.336921 10.975917 4.879893 3.508956 28 C 13.217003 11.684062 11.179753 5.072739 2.596025 29 C 12.186428 10.799152 10.191806 4.226262 3.509489 30 C 10.858127 9.424802 8.850836 2.840426 4.833000 31 C 14.578867 13.092911 12.552501 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570239 16.176767 33 H 2.152619 3.226325 2.129031 7.332866 14.510772 34 H 5.896227 4.207643 4.476579 4.108932 11.209500 35 H 7.424190 6.873097 6.558871 5.486133 10.942479 36 H 6.020606 4.873103 4.030342 2.567515 9.719346 37 H 10.054178 8.029581 8.069867 3.351359 7.730141 38 H 11.848018 9.945573 9.786077 4.095846 5.635114 39 H 13.955094 12.176418 11.879935 5.845409 3.488080 40 H 12.507347 11.277438 10.570525 4.860663 3.489045 41 H 10.080363 8.798055 8.124240 2.466768 5.651412 42 H 3.931692 3.305276 2.069823 4.942961 12.127874 43 H 4.146694 2.794021 2.086121 5.117253 12.439621 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060381 3.622123 1.516442 0.000000 15 C 4.639576 4.124018 2.681372 1.558979 0.000000 16 C 5.038913 5.058953 3.891799 2.586688 1.482521 17 C 5.741042 5.744835 4.982675 3.820428 2.455131 18 C 6.290673 5.863813 5.295754 4.364615 2.818145 19 C 5.728191 4.914966 4.479236 3.863547 2.420391 20 C 4.797736 3.855413 3.152171 2.664903 1.472724 21 C 5.476492 4.791357 2.596611 1.470540 1.576498 22 C 6.613599 6.176340 3.880155 2.616507 2.672593 23 C 8.507806 8.406017 6.081573 4.784515 4.870059 24 C 8.800159 8.378484 6.033407 4.829404 4.727092 25 C 10.200037 9.648560 7.311296 6.184450 5.969975 26 C 11.284427 10.870038 8.489010 7.328775 7.190627 27 C 12.577289 12.062450 9.693901 8.580506 8.369452 28 C 12.886573 12.165964 9.871612 8.846079 8.513296 29 C 11.959492 11.097370 8.888230 7.934193 7.521144 30 C 10.593844 9.792728 7.559985 6.563197 6.186578 31 C 14.286215 13.505093 11.233806 10.244271 9.875948 32 H 1.080321 3.136817 4.463655 4.876402 5.404399 33 H 3.152182 1.080358 2.873083 4.069470 4.441001 34 H 5.143182 5.496519 4.171193 2.767089 2.224958 35 H 7.355645 6.912083 6.324329 5.354475 3.798216 36 H 5.945228 4.882844 2.758698 2.182529 2.210378 37 H 9.280294 9.329213 7.024290 5.723889 5.842382 38 H 11.211070 10.983564 8.586115 7.380690 7.361912 39 H 13.430250 13.002571 10.608933 9.474838 9.309584 40 H 12.390258 11.378783 9.275674 8.418264 7.923423 41 H 9.917760 8.981339 6.849043 5.938963 5.478817 42 H 4.144755 2.665350 1.087123 2.177080 2.908142 43 H 3.900258 3.168003 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453962 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442959 2.734733 2.359847 1.331720 0.000000 21 C 2.636091 3.732626 4.058229 3.631791 2.650239 22 C 3.090791 4.137312 4.655357 4.585751 3.876530 23 C 4.717301 5.573241 6.314637 6.618034 6.136130 24 C 4.828337 5.572107 6.005361 6.185084 5.775185 25 C 6.087094 6.656999 6.902151 7.105828 6.843737 26 C 7.162868 7.720479 8.079655 8.393226 8.150243 27 C 8.370645 8.825256 9.051613 9.365665 9.214145 28 C 8.646573 9.002929 9.003489 9.226730 9.159904 29 C 7.790546 8.120963 7.973738 8.082257 8.028696 30 C 6.477317 6.906770 6.855277 6.938413 6.787313 31 C 10.013377 10.298288 10.215716 10.443227 10.444316 32 H 5.561169 6.184694 6.860817 6.453629 5.634445 33 H 5.549188 6.153449 6.028709 4.910564 3.897444 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191873 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700084 2.727559 37 H 5.537135 6.335495 7.166599 7.576998 7.139974 38 H 7.215544 7.847121 8.389577 8.767512 8.461549 39 H 9.234946 9.690628 9.989186 10.361347 10.210513 40 H 8.286143 8.528739 8.200403 8.226040 8.248197 41 H 5.925111 6.329642 6.127187 6.074040 5.923706 42 H 4.313667 5.252708 5.269974 4.253008 2.952577 43 H 4.671885 5.866792 6.283199 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098631 4.722051 3.021736 2.507079 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127727 4.132242 3.772893 2.485695 1.400650 31 C 8.831539 7.726903 6.621071 5.705511 4.230507 32 H 6.302917 7.329208 9.053115 9.467223 10.897087 33 H 5.004392 6.455940 8.790457 8.600223 9.774281 34 H 2.961718 3.061175 4.264143 4.677268 6.023745 35 H 4.871053 5.274409 6.687662 6.291442 7.003162 36 H 1.085495 2.131792 4.486835 3.912325 4.945771 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293838 4.840721 2.721578 2.734504 2.162378 39 H 8.228641 6.868902 5.067112 4.654258 3.406319 40 H 6.951831 6.156564 5.897186 4.634958 3.406515 41 H 4.471693 3.734287 4.039988 2.676528 2.147024 42 H 2.751395 4.143531 6.477888 6.199790 7.344969 43 H 3.084931 4.113282 6.090407 6.132869 7.408651 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919751 13.240222 13.622333 12.748763 11.372893 33 H 11.053151 12.175994 12.160701 11.019297 9.770225 34 H 6.953206 8.232105 8.680464 7.967976 6.638300 35 H 8.128460 8.984306 8.856042 7.845290 6.853528 36 H 6.264979 7.329790 7.313126 6.227937 4.937245 37 H 2.911323 4.245369 5.282062 5.311279 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604383 9.719734 9.744416 8.660272 7.392406 43 H 8.499653 9.715721 9.968810 9.065251 7.751021 31 32 33 34 35 31 C 0.000000 32 H 15.035603 0.000000 33 H 13.451346 4.168234 0.000000 34 H 10.077220 5.535117 6.123621 0.000000 35 H 9.982328 7.894424 7.019795 4.186019 0.000000 36 H 8.632468 6.869207 4.860584 3.972649 5.117556 37 H 6.624292 9.746873 9.768093 4.956042 7.481312 38 H 4.586826 11.772940 11.264009 6.845289 8.501782 39 H 2.673777 14.053723 13.154565 9.015626 9.904655 40 H 2.673985 13.224164 11.203558 8.584123 8.006849 41 H 4.600515 10.744647 8.888663 6.237823 6.164501 42 H 11.052901 5.194036 2.567932 4.798253 6.240314 43 H 11.330599 4.807532 3.518170 4.757830 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614233 2.249150 0.000000 39 H 8.328840 4.697407 2.460373 0.000000 40 H 6.550601 6.333410 4.958905 4.301268 0.000000 41 H 4.134839 4.787082 4.295933 4.958191 2.483075 42 H 2.486737 7.484861 8.832327 10.686561 8.928426 43 H 3.237852 6.969143 8.527037 10.583006 9.506633 41 42 43 41 H 0.000000 42 H 6.577362 0.000000 43 H 7.127009 1.780559 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): 0.3272177 0.0637438 0.0618389 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 2865.8980529266 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2098. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2777 1325. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2098. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1794 1302. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000076 -0.000000187 -0.000000993 2 9 -0.000000094 0.000001530 0.000000336 3 9 -0.000000018 0.000001419 0.000000836 4 8 -0.000000147 0.000000952 -0.000000999 5 1 -0.000000184 0.000001310 -0.000001099 6 7 -0.000000326 0.000002708 -0.000000196 7 7 -0.000000232 0.000001981 -0.000000899 8 7 -0.000000209 0.000001765 -0.000000264 9 7 0.000000091 -0.000000743 -0.000000032 10 7 0.000000484 -0.000003911 0.000000968 11 6 -0.000000344 0.000002532 -0.000000681 12 6 -0.000000238 0.000002141 -0.000000098 13 6 -0.000000147 0.000001013 -0.000000359 14 6 -0.000000117 0.000000868 -0.000000373 15 6 -0.000000045 0.000000818 0.000000131 16 6 -0.000000162 0.000001133 0.000000038 17 6 -0.000000164 0.000001326 0.000000463 18 6 -0.000000050 0.000001218 0.000001163 19 6 -0.000000182 0.000001419 0.000001207 20 6 -0.000000167 0.000001085 0.000000844 21 6 -0.000000010 0.000000257 -0.000000048 22 6 0.000000031 -0.000000165 -0.000000295 23 6 0.000000047 -0.000000888 -0.000000954 24 6 0.000000124 -0.000001112 -0.000000323 25 6 0.000000190 -0.000001737 -0.000000058 26 6 0.000000204 -0.000002146 -0.000000417 27 6 0.000000317 -0.000002673 -0.000000117 28 6 0.000000335 -0.000002839 0.000000494 29 6 0.000000279 -0.000002455 0.000000833 30 6 0.000000238 -0.000001858 0.000000565 31 6 0.000000425 -0.000003481 0.000000715 32 1 -0.000000370 0.000002974 -0.000001012 33 1 -0.000000202 0.000002027 0.000000388 34 1 -0.000000133 0.000001057 -0.000000453 35 1 -0.000000043 0.000001124 0.000001435 36 1 -0.000000011 0.000000084 0.000000296 37 1 0.000000064 -0.000001085 -0.000001219 38 1 0.000000193 -0.000002063 -0.000000872 39 1 0.000000331 -0.000003064 -0.000000397 40 1 0.000000334 -0.000002538 0.000001283 41 1 0.000000200 -0.000001521 0.000000786 42 1 -0.000000100 0.000000906 0.000000111 43 1 -0.000000118 0.000000819 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003911 RMS 0.000001146 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 0.000000028 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 210 DE= 1.73D-11 DEPred=-1.68D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.14785776D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82693 0.17307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 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0.01647 D91 0.00695 -0.00000 0.00000 -0.00000 0.00000 0.00695 D92 -3.12607 0.00000 0.00000 0.00000 0.00000 -3.12606 D93 3.13518 0.00000 -0.00000 0.00000 0.00000 3.13518 D94 -0.00504 0.00000 -0.00000 0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 -0.00000 -0.00000 -0.00000 -0.00548 D96 3.13748 0.00000 -0.00000 0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 -0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12956 -0.00000 -0.00000 -0.00000 -0.00000 3.12956 D100 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D103 3.13611 -0.00000 -0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.526657D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618117 5.312591 7.284427 2 9 0 -1.113998 7.942134 3.832615 3 9 0 3.890598 9.618383 3.870330 4 8 0 3.106218 5.627731 4.901540 5 1 0 3.255438 5.388007 3.965261 6 7 0 5.272911 7.439829 0.955624 7 7 0 4.363250 6.039329 2.465099 8 7 0 4.956402 7.080644 3.087591 9 7 0 2.048747 7.544107 8.478211 10 7 0 -0.372929 9.400895 15.457662 11 6 0 4.576207 6.301029 1.188002 12 6 0 5.490156 7.904707 2.173834 13 6 0 4.935427 7.172737 4.539300 14 6 0 3.532496 6.929901 5.061229 15 6 0 2.417083 8.010127 4.922022 16 6 0 1.059371 7.519471 4.584764 17 6 0 0.115833 8.375083 4.148249 18 6 0 0.349405 9.805992 4.257555 19 6 0 1.638410 10.186033 4.202715 20 6 0 2.662348 9.349266 4.360356 21 6 0 3.065465 7.582005 6.293758 22 6 0 2.282563 6.923121 7.359866 23 6 0 0.985107 5.532056 8.862339 24 6 0 1.313415 6.768399 9.347572 25 6 0 0.950694 7.317983 10.667574 26 6 0 0.329376 6.523589 11.640427 27 6 0 -0.014646 7.054603 12.873224 28 6 0 0.265968 8.398116 13.149939 29 6 0 0.891183 9.200913 12.189859 30 6 0 1.229495 8.659367 10.958744 31 6 0 -0.087935 8.953641 14.428299 32 1 0 4.216067 5.648210 0.406196 33 1 0 6.011136 8.812957 2.439981 34 1 0 0.827463 6.468515 4.705276 35 1 0 -0.477384 10.443507 4.565404 36 1 0 3.693265 8.374093 6.689693 37 1 0 0.411221 4.748241 9.334510 38 1 0 0.117390 5.478751 11.441335 39 1 0 -0.494706 6.436548 13.623398 40 1 0 1.106724 10.240151 12.411401 41 1 0 1.713397 9.271420 10.207049 42 1 0 5.320189 8.149259 4.822495 43 1 0 5.578062 6.392560 4.956274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127763 0.000000 3 F 5.946434 5.277993 0.000000 4 O 2.826997 4.930445 4.195706 0.000000 5 H 3.701806 5.062917 4.278845 0.977932 0.000000 6 N 7.611597 7.022962 3.892608 4.852681 4.163903 7 N 5.593731 5.957433 3.873978 2.772325 1.975336 8 N 5.646556 6.176324 2.861597 2.970614 2.555113 9 N 2.567143 5.634087 5.378438 4.193247 5.145054 10 N 9.353088 11.739629 12.348734 11.737673 12.702110 11 C 6.847899 6.485803 4.320854 4.050255 3.207992 12 C 6.915917 6.809391 2.893678 4.278803 3.812736 13 C 4.690460 6.138967 2.742330 2.421625 2.517369 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673691 3.695938 2.421526 2.480150 2.914403 16 C 3.531387 2.338355 3.596066 2.805104 3.122439 17 C 4.633717 1.341475 3.983953 4.130108 4.337421 18 C 5.564372 2.407507 3.567238 5.047039 5.296135 19 C 5.766091 3.570407 2.346286 4.839519 5.068749 20 C 5.092677 4.064396 1.349499 3.786784 4.024851 21 C 2.868184 4.863623 3.271190 2.399817 3.204936 22 C 1.743842 5.001651 4.693302 2.898243 3.850507 23 C 1.714255 5.959265 7.075316 4.494018 5.399678 24 C 2.543381 6.138790 6.690625 4.927725 5.886103 25 C 3.989076 7.167229 7.754830 6.383603 7.345586 26 C 4.701287 8.065824 9.090349 7.343433 8.292138 27 C 6.077431 9.150350 10.142781 8.678912 9.634459 28 C 6.764096 9.429992 10.036839 9.153040 10.117113 29 C 6.301646 8.686127 8.853550 8.413894 9.368669 30 C 4.985232 7.535788 7.631959 7.028701 7.982170 31 C 8.197729 10.693198 11.302271 10.584113 11.548465 32 H 7.360166 6.738845 5.279055 4.630367 3.695600 33 H 7.417536 7.311997 2.681659 4.964221 4.653024 34 H 2.934846 2.588892 4.472314 2.436834 2.758655 35 H 6.173371 2.683118 4.499247 6.012229 6.312861 36 H 3.746030 5.608855 3.088042 3.329357 4.065824 37 H 2.444980 6.542024 8.104419 5.261914 6.109640 38 H 4.422632 8.091798 9.417737 7.191955 8.108469 39 H 6.775681 9.925208 11.156940 9.470568 10.413579 40 H 7.129392 9.154674 9.004801 9.037169 9.974846 41 H 4.921699 7.098913 6.709292 6.585199 7.511238 42 H 5.273816 6.513180 2.260238 3.356489 3.552824 43 H 4.718876 6.960421 3.799046 2.588044 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616554 6.142315 0.000000 10 N 15.685356 14.231592 13.667626 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418377 12 C 1.321871 2.198724 1.341240 7.191557 14.597070 13 C 3.609427 2.431936 1.454778 4.897536 12.343175 14 C 4.488326 2.867606 2.438336 3.775516 11.377345 15 C 4.920702 3.702443 3.267602 3.605457 10.987180 16 C 5.561557 4.195166 4.197731 4.017262 11.127046 17 C 6.137019 5.131208 5.121687 4.814067 11.366354 18 C 6.382976 5.788921 5.479121 5.081124 11.230685 19 C 5.594179 5.257302 4.679318 5.042620 11.460182 20 C 4.696083 4.176213 3.468323 4.537822 11.505032 21 C 5.778297 4.326977 3.755864 2.409768 9.955302 22 C 7.086853 5.391576 5.042476 1.300380 8.874982 23 C 9.194618 7.252162 7.177536 2.308080 7.765982 24 C 9.303398 7.563165 7.249566 1.377761 6.863454 25 C 10.631010 8.975582 8.576605 2.459708 5.388456 26 C 11.808600 10.034604 9.740158 3.741297 4.831502 27 C 13.043613 11.336923 10.975911 4.879892 3.508956 28 C 13.217000 11.684066 11.179747 5.072738 2.596025 29 C 12.186427 10.799158 10.191802 4.226263 3.509488 30 C 10.858126 9.424809 8.850834 2.840427 4.833000 31 C 14.578864 13.092915 12.552495 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570246 16.176778 33 H 2.152620 3.226325 2.129031 7.332853 14.510754 34 H 5.896214 4.207657 4.476577 4.108950 11.209532 35 H 7.424183 6.873122 6.558873 5.486157 10.942543 36 H 6.020604 4.873109 4.030343 2.567511 9.719339 37 H 10.054173 8.029585 8.069868 3.351359 7.730141 38 H 11.848011 9.945572 9.786069 4.095845 5.635114 39 H 13.955088 12.176418 11.879927 5.845408 3.488081 40 H 12.507348 11.277446 10.570522 4.860663 3.489044 41 H 10.080363 8.798063 8.124239 2.466769 5.651412 42 H 3.931694 3.305277 2.069824 4.942954 12.127859 43 H 4.146696 2.794010 2.086120 5.117242 12.439596 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060382 3.622117 1.516442 0.000000 15 C 4.639585 4.124007 2.681372 1.558979 0.000000 16 C 5.038922 5.058937 3.891799 2.586688 1.482521 17 C 5.741054 5.744817 4.982674 3.820428 2.455131 18 C 6.290690 5.863796 5.295754 4.364615 2.818144 19 C 5.728212 4.914953 4.479237 3.863549 2.420393 20 C 4.797754 3.855403 3.152172 2.664904 1.472724 21 C 5.476495 4.791351 2.596610 1.470540 1.576499 22 C 6.613601 6.176334 3.880154 2.616507 2.672595 23 C 8.507807 8.406012 6.081573 4.784516 4.870060 24 C 8.800161 8.378477 6.033402 4.829403 4.727099 25 C 10.200040 9.648553 7.311288 6.184449 5.969985 26 C 11.284427 10.870028 8.488999 7.328772 7.190638 27 C 12.577291 12.062441 9.693889 8.580503 8.369465 28 C 12.886577 12.165955 9.871601 8.846077 8.513310 29 C 11.959498 11.097363 8.888221 7.934192 7.521157 30 C 10.593850 9.792721 7.559978 6.563197 6.186590 31 C 14.286219 13.505084 11.233793 10.244269 9.875963 32 H 1.080321 3.136817 4.463654 4.876406 5.404413 33 H 3.152183 1.080358 2.873084 4.069460 4.440978 34 H 5.143185 5.496503 4.171192 2.767089 2.224958 35 H 7.355662 6.912066 6.324330 5.354476 3.798217 36 H 5.945232 4.882840 2.758698 2.182529 2.210378 37 H 9.280294 9.329209 7.024291 5.723890 5.842382 38 H 11.211068 10.983554 8.586103 7.380687 7.361923 39 H 13.430250 13.002561 10.608919 9.474834 9.309598 40 H 12.390266 11.378777 9.275666 8.418263 7.923436 41 H 9.917768 8.981334 6.849038 5.938964 5.478827 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900252 3.168010 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090796 4.137318 4.655361 4.585754 3.876530 23 C 4.717306 5.573247 6.314640 6.618036 6.136129 24 C 4.828352 5.572127 6.005378 6.185095 5.775190 25 C 6.087116 6.657030 6.902179 7.105847 6.843746 26 C 7.162894 7.720515 8.079689 8.393248 8.150254 27 C 8.370674 8.825298 9.051654 9.365691 9.214157 28 C 8.646602 9.002971 9.003531 9.226758 9.159917 29 C 7.790571 8.121001 7.973776 8.082282 8.028708 30 C 6.477339 6.906801 6.855308 6.938433 6.787323 31 C 10.013408 10.298334 10.215763 10.443258 10.444331 32 H 5.561185 6.184717 6.860845 6.453659 5.634469 33 H 5.549160 6.153415 6.028673 4.910530 3.897416 34 H 1.082964 2.109905 3.401139 3.837987 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700083 2.727556 37 H 5.537137 6.335498 7.166598 7.576997 7.139972 38 H 7.215569 7.847156 8.389610 8.767533 8.461558 39 H 9.234976 9.690672 9.989229 10.361375 10.210527 40 H 8.286168 8.528776 8.200441 8.226065 8.248210 41 H 5.925129 6.329667 6.127212 6.074057 5.923714 42 H 4.313666 5.252706 5.269973 4.253008 2.952577 43 H 4.671885 5.866792 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098630 4.722051 3.021737 2.507079 1.401264 27 C 7.283859 5.974242 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953960 3.764837 2.422049 30 C 5.127727 4.132242 3.772892 2.485695 1.400650 31 C 8.831539 7.726902 6.621071 5.705511 4.230507 32 H 6.302923 7.329213 9.053118 9.467228 10.897094 33 H 5.004381 6.455929 8.790448 8.600211 9.774268 34 H 2.961720 3.061182 4.264151 4.677285 6.023768 35 H 4.871055 5.274415 6.687666 6.291464 7.003198 36 H 1.085495 2.131791 4.486834 3.912321 4.945765 37 H 4.931673 3.482993 1.080118 2.212501 2.944769 38 H 6.293836 4.840720 2.721580 2.734504 2.162378 39 H 8.228639 6.868901 5.067114 4.654258 3.406319 40 H 6.951831 6.156565 5.897185 4.634957 3.406515 41 H 4.471694 3.734288 4.039986 2.676527 2.147024 42 H 2.751395 4.143530 6.477888 6.199785 7.344961 43 H 3.084930 4.113279 6.090406 6.132860 7.408636 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919756 13.240229 13.622343 12.748775 11.372904 33 H 11.053136 12.175978 12.160685 11.019281 9.770211 34 H 6.953233 8.232134 8.680494 7.968002 6.638323 35 H 8.128503 8.984357 8.856096 7.845339 6.853568 36 H 6.264972 7.329783 7.313119 6.227931 4.937240 37 H 2.911325 4.245371 5.282062 5.311277 4.313306 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604372 9.719721 9.744403 8.660261 7.392398 43 H 8.499634 9.715698 9.968788 9.065232 7.751006 31 32 33 34 35 31 C 0.000000 32 H 15.035614 0.000000 33 H 13.451329 4.168234 0.000000 34 H 10.077251 5.535126 6.123596 0.000000 35 H 9.982388 7.894452 7.019759 4.186019 0.000000 36 H 8.632461 6.869213 4.860575 3.972651 5.117557 37 H 6.624292 9.746875 9.768086 4.956048 7.481313 38 H 4.586826 11.772942 11.263994 6.845315 8.501823 39 H 2.673777 14.053729 13.154548 9.015657 9.904710 40 H 2.673985 13.224178 11.203543 8.584148 8.006899 41 H 4.600515 10.744660 8.888650 6.237841 6.164533 42 H 11.052887 5.194037 2.567932 4.798252 6.240314 43 H 11.330575 4.807524 3.518183 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614227 2.249155 0.000000 39 H 8.328832 4.697409 2.460373 0.000000 40 H 6.550596 6.333408 4.958905 4.301268 0.000000 41 H 4.134836 4.787079 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832315 10.686547 8.928416 43 H 3.237850 6.969145 8.527017 10.582981 9.506616 41 42 43 41 H 0.000000 42 H 6.577356 0.000000 43 H 7.126999 1.780559 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): 0.3272165 0.0637437 0.0618389 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 2865.8972175423 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000039 0.000024 -0.000016 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1777. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2127 1820. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1777. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1794 1302. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 0.000000003 -0.000000189 -0.000001051 2 9 -0.000000058 0.000001489 0.000000378 3 9 -0.000000123 0.000001324 0.000000840 4 8 -0.000000167 0.000000877 -0.000000908 5 1 -0.000000212 0.000001404 -0.000001061 6 7 -0.000000282 0.000002671 -0.000000281 7 7 -0.000000328 0.000002079 -0.000000817 8 7 -0.000000221 0.000001581 -0.000000540 9 7 0.000000033 -0.000000701 -0.000000010 10 7 0.000000464 -0.000003925 0.000000952 11 6 -0.000000314 0.000002679 -0.000000678 12 6 -0.000000206 0.000002157 0.000000040 13 6 -0.000000121 0.000001066 -0.000000311 14 6 -0.000000060 0.000000717 -0.000000350 15 6 -0.000000023 0.000000904 0.000000339 16 6 -0.000000263 0.000001080 -0.000000090 17 6 -0.000000187 0.000001561 0.000000412 18 6 -0.000000129 0.000001185 0.000001131 19 6 -0.000000274 0.000001169 0.000001265 20 6 0.000000080 0.000001358 0.000000738 21 6 -0.000000033 0.000000260 -0.000000050 22 6 -0.000000019 -0.000000209 -0.000000281 23 6 0.000000065 -0.000000893 -0.000000823 24 6 0.000000137 -0.000001119 -0.000000453 25 6 0.000000175 -0.000001700 -0.000000054 26 6 0.000000222 -0.000002198 -0.000000342 27 6 0.000000266 -0.000002763 -0.000000166 28 6 0.000000341 -0.000002886 0.000000440 29 6 0.000000328 -0.000002400 0.000000814 30 6 0.000000236 -0.000001826 0.000000521 31 6 0.000000414 -0.000003398 0.000000809 32 1 -0.000000395 0.000002989 -0.000001009 33 1 -0.000000177 0.000001970 0.000000357 34 1 -0.000000130 0.000000977 -0.000000431 35 1 0.000000018 0.000001115 0.000001465 36 1 0.000000029 0.000000065 0.000000261 37 1 0.000000073 -0.000001084 -0.000001251 38 1 0.000000182 -0.000002054 -0.000000883 39 1 0.000000305 -0.000003059 -0.000000408 40 1 0.000000350 -0.000002528 0.000001286 41 1 0.000000221 -0.000001532 0.000000828 42 1 -0.000000077 0.000000934 0.000000095 43 1 -0.000000143 0.000000852 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003925 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000044 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 211 DE= -4.55D-13 DEPred=-3.53D-12 R= 1.29D-01 Trust test= 1.29D-01 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.66849796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.34851 0.65149 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 -0.00000 0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 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D109 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 -0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.198617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618143 5.312580 7.284436 2 9 0 -1.113999 7.942134 3.832642 3 9 0 3.890597 9.618379 3.870326 4 8 0 3.106223 5.627727 4.901539 5 1 0 3.255432 5.388009 3.965257 6 7 0 5.272905 7.439835 0.955616 7 7 0 4.363229 6.039341 2.465089 8 7 0 4.956398 7.080645 3.087583 9 7 0 2.048754 7.544104 8.478211 10 7 0 -0.372959 9.400908 15.457646 11 6 0 4.576186 6.301044 1.187992 12 6 0 5.490161 7.904704 2.173828 13 6 0 4.935431 7.172734 4.539292 14 6 0 3.532502 6.929897 5.061228 15 6 0 2.417089 8.010124 4.922028 16 6 0 1.059375 7.519468 4.584777 17 6 0 0.115835 8.375082 4.148269 18 6 0 0.349408 9.805991 4.257576 19 6 0 1.638412 10.186030 4.202728 20 6 0 2.662351 9.349264 4.360362 21 6 0 3.065477 7.582000 6.293761 22 6 0 2.282577 6.923114 7.359870 23 6 0 0.985127 5.532047 8.862345 24 6 0 1.313426 6.768394 9.347574 25 6 0 0.950697 7.317982 10.667572 26 6 0 0.329370 6.523592 11.640422 27 6 0 -0.014660 7.054610 12.873216 28 6 0 0.265955 8.398122 13.149929 29 6 0 0.891178 9.200916 12.189853 30 6 0 1.229498 8.659366 10.958741 31 6 0 -0.087958 8.953652 14.428286 32 1 0 4.216034 5.648233 0.406185 33 1 0 6.011154 8.812947 2.439976 34 1 0 0.827467 6.468513 4.705289 35 1 0 -0.477379 10.443506 4.565432 36 1 0 3.693279 8.374086 6.689694 37 1 0 0.411247 4.748230 9.334518 38 1 0 0.117382 5.478754 11.441332 39 1 0 -0.494727 6.436557 13.623388 40 1 0 1.106719 10.240154 12.411394 41 1 0 1.713406 9.271417 10.207048 42 1 0 5.320195 8.149255 4.822488 43 1 0 5.578067 6.392555 4.956261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127771 0.000000 3 F 5.946436 5.277992 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701804 5.062910 4.278841 0.977932 0.000000 6 N 7.611600 7.022970 3.892603 4.852685 4.163908 7 N 5.593728 5.957419 3.873963 2.772324 1.975337 8 N 5.646555 6.176325 2.861592 2.970615 2.555116 9 N 2.567143 5.634070 5.378439 4.193247 5.145053 10 N 9.353088 11.739586 12.348732 11.737674 12.702109 11 C 6.847899 6.485796 4.320841 4.050257 3.207995 12 C 6.915920 6.809404 2.893681 4.278807 3.812741 13 C 4.690457 6.138968 2.742330 2.421625 2.517371 14 C 3.350095 4.911620 2.962164 1.379442 1.911894 15 C 3.673695 3.695939 2.421526 2.480150 2.914399 16 C 3.531393 2.338355 3.596066 2.805104 3.122433 17 C 4.633723 1.341475 3.983952 4.130109 4.337415 18 C 5.564379 2.407507 3.567238 5.047040 5.296130 19 C 5.766095 3.570406 2.346286 4.839518 5.068743 20 C 5.092681 4.064397 1.349499 3.786784 4.024847 21 C 2.868184 4.863621 3.271193 2.399818 3.204935 22 C 1.743842 5.001646 4.693304 2.898243 3.850505 23 C 1.714255 5.959259 7.075318 4.494017 5.399676 24 C 2.543381 6.138772 6.690626 4.927725 5.886101 25 C 3.989076 7.167203 7.754830 6.383603 7.345585 26 C 4.701287 8.065792 9.090349 7.343435 8.292138 27 C 6.077431 9.150313 10.142780 8.678914 9.634458 28 C 6.764096 9.429954 10.036837 9.153041 10.117112 29 C 6.301646 8.686094 8.853548 8.413895 9.368667 30 C 4.985232 7.535761 7.631958 7.028701 7.982168 31 C 8.197729 10.693156 11.302269 10.584114 11.548464 32 H 7.360166 6.738830 5.279038 4.630368 3.695602 33 H 7.417541 7.312020 2.681676 4.964226 4.653030 34 H 2.934851 2.588892 4.472313 2.436835 2.758649 35 H 6.173378 2.683119 4.499247 6.012229 6.312855 36 H 3.746028 5.608854 3.088047 3.329357 4.065824 37 H 2.444980 6.542021 8.104421 5.261912 6.109637 38 H 4.422632 8.091767 9.417737 7.191958 8.108469 39 H 6.775681 9.925168 11.156938 9.470570 10.413579 40 H 7.129392 9.154641 9.004800 9.037169 9.974843 41 H 4.921699 7.098891 6.709291 6.585199 7.511235 42 H 5.273813 6.513182 2.260240 3.356489 3.552826 43 H 4.718871 6.960421 3.799046 2.588043 2.717689 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185075 6.616551 6.142317 0.000000 10 N 15.685357 14.231590 13.667630 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815396 15.418373 12 C 1.321871 2.198724 1.341240 7.191562 14.597076 13 C 3.609427 2.431936 1.454778 4.897540 12.343184 14 C 4.488328 2.867601 2.438336 3.775517 11.377346 15 C 4.920705 3.702432 3.267600 3.605452 10.987169 16 C 5.561563 4.195153 4.197731 4.017251 11.127024 17 C 6.137026 5.131193 5.121687 4.814052 11.366320 18 C 6.382981 5.788905 5.479120 5.081109 11.230648 19 C 5.594181 5.257285 4.679316 5.042609 11.460157 20 C 4.696083 4.176198 3.468320 4.537817 11.505020 21 C 5.778299 4.326972 3.755864 2.409768 9.955303 22 C 7.086856 5.391572 5.042477 1.300380 8.874982 23 C 9.194621 7.252159 7.177536 2.308080 7.765982 24 C 9.303401 7.563162 7.249568 1.377761 6.863454 25 C 10.631012 8.975580 8.576608 2.459708 5.388456 26 C 11.808604 10.034603 9.740162 3.741298 4.831502 27 C 13.043616 11.336922 10.975915 4.879893 3.508956 28 C 13.217002 11.684063 11.179751 5.072738 2.596025 29 C 12.186427 10.799154 10.191804 4.226262 3.509488 30 C 10.858126 9.424804 8.850835 2.840427 4.833000 31 C 14.578865 13.092912 12.552499 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570241 16.176770 33 H 2.152619 3.226325 2.129031 7.332861 14.510766 34 H 5.896221 4.207647 4.476578 4.108939 11.209511 35 H 7.424188 6.873106 6.558872 5.486139 10.942496 36 H 6.020605 4.873105 4.030343 2.567513 9.719343 37 H 10.054176 8.029583 8.069868 3.351359 7.730141 38 H 11.848016 9.945572 9.786074 4.095846 5.635114 39 H 13.955092 12.176418 11.879933 5.845409 3.488080 40 H 12.507347 11.277441 10.570524 4.860663 3.489044 41 H 10.080363 8.798057 8.124239 2.466768 5.651412 42 H 3.931693 3.305276 2.069823 4.942959 12.127869 43 H 4.146695 2.794017 2.086121 5.117250 12.439613 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060381 3.622121 1.516442 0.000000 15 C 4.639578 4.124014 2.681372 1.558979 0.000000 16 C 5.038916 5.058947 3.891799 2.586688 1.482521 17 C 5.741046 5.744829 4.982675 3.820428 2.455131 18 C 6.290680 5.863807 5.295754 4.364615 2.818145 19 C 5.728200 4.914962 4.479236 3.863548 2.420392 20 C 4.797743 3.855410 3.152172 2.664904 1.472724 21 C 5.476493 4.791355 2.596611 1.470540 1.576498 22 C 6.613599 6.176338 3.880155 2.616507 2.672594 23 C 8.507806 8.406015 6.081574 4.784516 4.870059 24 C 8.800160 8.378482 6.033406 4.829404 4.727094 25 C 10.200038 9.648558 7.311294 6.184449 5.969978 26 C 11.284427 10.870034 8.489007 7.328774 7.190631 27 C 12.577289 12.062447 9.693897 8.580505 8.369456 28 C 12.886574 12.165961 9.871609 8.846078 8.513300 29 C 11.959494 11.097367 8.888227 7.934192 7.521148 30 C 10.593845 9.792725 7.559983 6.563197 6.186582 31 C 14.286216 13.505089 11.233802 10.244270 9.875952 32 H 1.080321 3.136817 4.463654 4.876403 5.404403 33 H 3.152182 1.080358 2.873083 4.069467 4.440992 34 H 5.143181 5.496512 4.171192 2.767089 2.224958 35 H 7.355652 6.912077 6.324329 5.354475 3.798216 36 H 5.945230 4.882842 2.758698 2.182529 2.210378 37 H 9.280294 9.329212 7.024290 5.723890 5.842382 38 H 11.211069 10.983561 8.586111 7.380689 7.361916 39 H 13.430250 13.002568 10.608929 9.474837 9.309589 40 H 12.390260 11.378780 9.275671 8.418263 7.923427 41 H 9.917762 8.981337 6.849041 5.938963 5.478819 42 H 4.144755 2.665351 1.087123 2.177080 2.908142 43 H 3.900256 3.168006 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442959 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732627 4.058228 3.631791 2.650238 22 C 3.090793 4.137313 4.655357 4.585751 3.876529 23 C 4.717303 5.573243 6.314637 6.618034 6.136129 24 C 4.828342 5.572113 6.005364 6.185086 5.775186 25 C 6.087101 6.657008 6.902158 7.105832 6.843739 26 C 7.162877 7.720490 8.079664 8.393232 8.150246 27 C 8.370655 8.825269 9.051624 9.365671 9.214148 28 C 8.646582 9.002941 9.003500 9.226736 9.159907 29 C 7.790554 8.120974 7.973747 8.082262 8.028698 30 C 6.477324 6.906779 6.855284 6.938417 6.787315 31 C 10.013387 10.298301 10.215729 10.443234 10.444319 32 H 5.561173 6.184702 6.860828 6.453641 5.634454 33 H 5.549178 6.153437 6.028697 4.910553 3.897435 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375731 3.700083 2.727558 37 H 5.537136 6.335496 7.166597 7.576996 7.139973 38 H 7.215553 7.847132 8.389586 8.767517 8.461551 39 H 9.234956 9.690642 9.989198 10.361354 10.210517 40 H 8.286151 8.528749 8.200412 8.226045 8.248199 41 H 5.925117 6.329648 6.127192 6.074043 5.923706 42 H 4.313667 5.252707 5.269974 4.253008 2.952577 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098631 4.722051 3.021736 2.507079 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127727 4.132242 3.772892 2.485695 1.400650 31 C 8.831539 7.726902 6.621071 5.705511 4.230507 32 H 6.302919 7.329210 9.053116 9.467224 10.897089 33 H 5.004388 6.455936 8.790454 8.600219 9.774277 34 H 2.961720 3.061178 4.264147 4.677275 6.023753 35 H 4.871053 5.274409 6.687661 6.291447 7.003171 36 H 1.085495 2.131791 4.486835 3.912323 4.945769 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293838 4.840721 2.721579 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951830 6.156564 5.897185 4.634957 3.406515 41 H 4.471693 3.734287 4.039987 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199789 7.344966 43 H 3.084930 4.113281 6.090407 6.132866 7.408646 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919753 13.240224 13.622336 12.748766 11.372896 33 H 11.053146 12.175988 12.160695 11.019291 9.770220 34 H 6.953216 8.232116 8.680475 7.967985 6.638308 35 H 8.128472 8.984319 8.856056 7.845302 6.853538 36 H 6.264976 7.329787 7.313123 6.227934 4.937243 37 H 2.911324 4.245370 5.282062 5.311278 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604379 9.719730 9.744412 8.660268 7.392403 43 H 8.499647 9.715713 9.968803 9.065245 7.751016 31 32 33 34 35 31 C 0.000000 32 H 15.035606 0.000000 33 H 13.451340 4.168234 0.000000 34 H 10.077231 5.535118 6.123612 0.000000 35 H 9.982344 7.894435 7.019783 4.186019 0.000000 36 H 8.632465 6.869209 4.860581 3.972650 5.117555 37 H 6.624292 9.746874 9.768091 4.956045 7.481310 38 H 4.586826 11.772941 11.264004 6.845299 8.501793 39 H 2.673777 14.053725 13.154559 9.015637 9.904670 40 H 2.673985 13.224168 11.203552 8.584131 8.006861 41 H 4.600515 10.744651 8.888658 6.237829 6.164508 42 H 11.052897 5.194036 2.567932 4.798253 6.240314 43 H 11.330592 4.807530 3.518175 4.757831 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614231 2.249152 0.000000 39 H 8.328837 4.697408 2.460373 0.000000 40 H 6.550599 6.333409 4.958905 4.301268 0.000000 41 H 4.134837 4.787081 4.295933 4.958191 2.483075 42 H 2.486737 7.484862 8.832323 10.686556 8.928422 43 H 3.237851 6.969144 8.527031 10.582998 9.506628 41 42 43 41 H 0.000000 42 H 6.577360 0.000000 43 H 7.127006 1.780559 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): 0.3272173 0.0637437 0.0618389 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 2865.8977943080 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000026 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2102. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2230 2145. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2102. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2879 1787. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 Conv=0.94D-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 -0.000000105 -0.000001048 2 9 -0.000000238 0.000001471 0.000000282 3 9 -0.000000159 0.000001392 0.000000900 4 8 -0.000000145 0.000000963 -0.000000963 5 1 -0.000000176 0.000001322 -0.000001074 6 7 -0.000000330 0.000002725 -0.000000246 7 7 -0.000000129 0.000001967 -0.000000840 8 7 -0.000000246 0.000001733 -0.000000371 9 7 0.000000170 -0.000000761 -0.000000032 10 7 0.000000514 -0.000003926 0.000001007 11 6 -0.000000288 0.000002558 -0.000000698 12 6 -0.000000318 0.000002172 -0.000000023 13 6 -0.000000160 0.000001049 -0.000000324 14 6 -0.000000142 0.000000842 -0.000000333 15 6 -0.000000174 0.000000961 0.000000138 16 6 -0.000000041 0.000001106 0.000000075 17 6 -0.000000028 0.000001281 0.000000522 18 6 -0.000000154 0.000001246 0.000001080 19 6 0.000000031 0.000001355 0.000001211 20 6 -0.000000077 0.000001038 0.000000826 21 6 -0.000000033 0.000000254 -0.000000068 22 6 0.000000018 -0.000000195 -0.000000357 23 6 0.000000028 -0.000000898 -0.000000915 24 6 0.000000086 -0.000001117 -0.000000297 25 6 0.000000172 -0.000001720 -0.000000061 26 6 0.000000213 -0.000002168 -0.000000384 27 6 0.000000328 -0.000002664 -0.000000107 28 6 0.000000341 -0.000002846 0.000000524 29 6 0.000000276 -0.000002458 0.000000858 30 6 0.000000212 -0.000001828 0.000000550 31 6 0.000000417 -0.000003479 0.000000628 32 1 -0.000000339 0.000002957 -0.000001010 33 1 -0.000000243 0.000002016 0.000000367 34 1 -0.000000134 0.000001104 -0.000000457 35 1 -0.000000082 0.000001170 0.000001452 36 1 -0.000000012 0.000000047 0.000000279 37 1 0.000000049 -0.000001091 -0.000001222 38 1 0.000000191 -0.000002067 -0.000000879 39 1 0.000000342 -0.000003070 -0.000000403 40 1 0.000000340 -0.000002540 0.000001275 41 1 0.000000192 -0.000001517 0.000000790 42 1 -0.000000101 0.000000883 0.000000093 43 1 -0.000000122 0.000000838 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003926 RMS 0.000001146 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 0.000000063 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 212 DE= -1.82D-12 DEPred=-1.20D-11 R= 1.52D-01 Trust test= 1.52D-01 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-9.20563448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.41948 0.58052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 -0.00000 2.74913 R13 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0.01647 -0.00000 0.00000 -0.00000 -0.00000 0.01647 D91 0.00695 -0.00000 -0.00000 -0.00000 -0.00000 0.00695 D92 -3.12607 0.00000 0.00000 -0.00000 0.00000 -3.12607 D93 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 -0.00000 0.00000 0.00000 -0.00548 D96 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D99 3.12956 -0.00000 -0.00000 0.00000 -0.00000 3.12956 D100 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D103 3.13611 -0.00000 -0.00000 0.00000 -0.00000 3.13611 D104 -0.00315 0.00000 -0.00000 0.00000 0.00000 -0.00315 D105 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.706065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618124 5.312588 7.284430 2 9 0 -1.113997 7.942130 3.832619 3 9 0 3.890597 9.618383 3.870329 4 8 0 3.106220 5.627730 4.901540 5 1 0 3.255437 5.388008 3.965261 6 7 0 5.272909 7.439832 0.955622 7 7 0 4.363246 6.039332 2.465097 8 7 0 4.956401 7.080645 3.087589 9 7 0 2.048748 7.544107 8.478211 10 7 0 -0.372934 9.400898 15.457660 11 6 0 4.576203 6.301033 1.187999 12 6 0 5.490156 7.904707 2.173833 13 6 0 4.935428 7.172738 4.539298 14 6 0 3.532497 6.929900 5.061230 15 6 0 2.417084 8.010127 4.922024 16 6 0 1.059372 7.519469 4.584767 17 6 0 0.115833 8.375081 4.148252 18 6 0 0.349404 9.805990 4.257557 19 6 0 1.638408 10.186031 4.202716 20 6 0 2.662348 9.349266 4.360357 21 6 0 3.065467 7.582005 6.293759 22 6 0 2.282566 6.923120 7.359867 23 6 0 0.985112 5.532054 8.862341 24 6 0 1.313417 6.768398 9.347573 25 6 0 0.950694 7.317983 10.667573 26 6 0 0.329370 6.523592 11.640424 27 6 0 -0.014653 7.054606 12.873221 28 6 0 0.265966 8.398117 13.149937 29 6 0 0.891187 9.200912 12.189860 30 6 0 1.229500 8.659365 10.958746 31 6 0 -0.087939 8.953644 14.428297 32 1 0 4.216061 5.648216 0.406194 33 1 0 6.011139 8.812956 2.439980 34 1 0 0.827465 6.468513 4.705279 35 1 0 -0.477385 10.443504 4.565407 36 1 0 3.693268 8.374092 6.689693 37 1 0 0.411228 4.748238 9.334512 38 1 0 0.117379 5.478754 11.441331 39 1 0 -0.494719 6.436553 13.623393 40 1 0 1.106732 10.240149 12.411403 41 1 0 1.713407 9.271417 10.207052 42 1 0 5.320190 8.149260 4.822493 43 1 0 5.578064 6.392560 4.956271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127766 0.000000 3 F 5.946434 5.277993 0.000000 4 O 2.826996 4.930444 4.195706 0.000000 5 H 3.701806 5.062914 4.278844 0.977932 0.000000 6 N 7.611598 7.022961 3.892607 4.852682 4.163904 7 N 5.593730 5.957428 3.873974 2.772325 1.975337 8 N 5.646556 6.176323 2.861596 2.970615 2.555114 9 N 2.567143 5.634085 5.378438 4.193247 5.145053 10 N 9.353089 11.739623 12.348733 11.737673 12.702110 11 C 6.847899 6.485799 4.320851 4.050256 3.207993 12 C 6.915918 6.809392 2.893679 4.278804 3.812737 13 C 4.690459 6.138966 2.742330 2.421625 2.517369 14 C 3.350096 4.911620 2.962164 1.379442 1.911894 15 C 3.673692 3.695939 2.421526 2.480150 2.914402 16 C 3.531389 2.338355 3.596066 2.805104 3.122437 17 C 4.633719 1.341475 3.983953 4.130108 4.337419 18 C 5.564375 2.407507 3.567238 5.047039 5.296133 19 C 5.766092 3.570407 2.346286 4.839518 5.068747 20 C 5.092678 4.064397 1.349499 3.786784 4.024850 21 C 2.868184 4.863623 3.271190 2.399817 3.204936 22 C 1.743842 5.001651 4.693302 2.898243 3.850506 23 C 1.714255 5.959264 7.075316 4.494018 5.399677 24 C 2.543381 6.138787 6.690625 4.927725 5.886102 25 C 3.989076 7.167225 7.754830 6.383603 7.345586 26 C 4.701287 8.065816 9.090349 7.343434 8.292138 27 C 6.077431 9.150341 10.142780 8.678913 9.634459 28 C 6.764096 9.429987 10.036838 9.153040 10.117113 29 C 6.301646 8.686126 8.853549 8.413894 9.368668 30 C 4.985232 7.535788 7.631959 7.028700 7.982169 31 C 8.197730 10.693192 11.302270 10.584113 11.548465 32 H 7.360167 6.738839 5.279052 4.630368 3.695601 33 H 7.417537 7.312000 2.681662 4.964222 4.653026 34 H 2.934847 2.588891 4.472314 2.436834 2.758653 35 H 6.173374 2.683119 4.499247 6.012229 6.312858 36 H 3.746029 5.608856 3.088043 3.329357 4.065824 37 H 2.444980 6.542025 8.104419 5.261913 6.109639 38 H 4.422632 8.091787 9.417737 7.191956 8.108469 39 H 6.775681 9.925197 11.156939 9.470569 10.413579 40 H 7.129392 9.154675 9.004801 9.037168 9.974845 41 H 4.921699 7.098917 6.709292 6.585199 7.511237 42 H 5.273815 6.513180 2.260238 3.356490 3.552824 43 H 4.718875 6.960420 3.799045 2.588044 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616554 6.142316 0.000000 10 N 15.685357 14.231592 13.667627 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418376 12 C 1.321871 2.198724 1.341240 7.191558 14.597071 13 C 3.609427 2.431936 1.454778 4.897537 12.343177 14 C 4.488326 2.867605 2.438336 3.775516 11.377345 15 C 4.920703 3.702441 3.267601 3.605456 10.987177 16 C 5.561558 4.195162 4.197731 4.017260 11.127042 17 C 6.137019 5.131203 5.121686 4.814065 11.366349 18 C 6.382976 5.788916 5.479119 5.081122 11.230680 19 C 5.594178 5.257297 4.679317 5.042618 11.460178 20 C 4.696082 4.176210 3.468322 4.537821 11.505030 21 C 5.778297 4.326976 3.755864 2.409768 9.955302 22 C 7.086854 5.391575 5.042476 1.300380 8.874982 23 C 9.194619 7.252161 7.177536 2.308080 7.765982 24 C 9.303399 7.563165 7.249567 1.377761 6.863454 25 C 10.631010 8.975582 8.576606 2.459708 5.388456 26 C 11.808601 10.034605 9.740160 3.741298 4.831502 27 C 13.043614 11.336923 10.975912 4.879893 3.508956 28 C 13.217001 11.684065 11.179748 5.072738 2.596025 29 C 12.186427 10.799157 10.191802 4.226262 3.509488 30 C 10.858126 9.424808 8.850833 2.840427 4.833000 31 C 14.578864 13.092915 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570245 16.176777 33 H 2.152620 3.226325 2.129031 7.332855 14.510757 34 H 5.896215 4.207654 4.476577 4.108947 11.209529 35 H 7.424182 6.873117 6.558872 5.486155 10.942537 36 H 6.020604 4.873109 4.030343 2.567511 9.719340 37 H 10.054174 8.029585 8.069868 3.351359 7.730141 38 H 11.848013 9.945573 9.786071 4.095846 5.635114 39 H 13.955089 12.176419 11.879929 5.845408 3.488081 40 H 12.507347 11.277445 10.570522 4.860663 3.489044 41 H 10.080363 8.798062 8.124238 2.466769 5.651412 42 H 3.931693 3.305277 2.069824 4.942956 12.127861 43 H 4.146696 2.794012 2.086120 5.117244 12.439599 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639583 4.124008 2.681372 1.558979 0.000000 16 C 5.038920 5.058939 3.891799 2.586688 1.482521 17 C 5.741051 5.744818 4.982674 3.820428 2.455131 18 C 6.290686 5.863797 5.295754 4.364615 2.818145 19 C 5.728208 4.914954 4.479237 3.863549 2.420392 20 C 4.797751 3.855404 3.152172 2.664904 1.472724 21 C 5.476495 4.791352 2.596611 1.470540 1.576498 22 C 6.613601 6.176334 3.880154 2.616507 2.672594 23 C 8.507807 8.406013 6.081574 4.784516 4.870060 24 C 8.800161 8.378478 6.033403 4.829403 4.727098 25 C 10.200040 9.648554 7.311290 6.184449 5.969983 26 C 11.284428 10.870030 8.489002 7.328773 7.190636 27 C 12.577291 12.062442 9.693891 8.580504 8.369462 28 C 12.886577 12.165956 9.871602 8.846077 8.513307 29 C 11.959497 11.097363 8.888221 7.934191 7.521155 30 C 10.593849 9.792722 7.559978 6.563196 6.186589 31 C 14.286219 13.505085 11.233795 10.244269 9.875960 32 H 1.080321 3.136817 4.463654 4.876405 5.404411 33 H 3.152183 1.080358 2.873084 4.069461 4.440981 34 H 5.143184 5.496505 4.171192 2.767089 2.224958 35 H 7.355658 6.912067 6.324329 5.354476 3.798217 36 H 5.945232 4.882840 2.758698 2.182528 2.210378 37 H 9.280294 9.329209 7.024291 5.723890 5.842382 38 H 11.211069 10.983557 8.586107 7.380688 7.361919 39 H 13.430250 13.002563 10.608923 9.474835 9.309595 40 H 12.390265 11.378776 9.275665 8.418262 7.923435 41 H 9.917767 8.981333 6.849037 5.938963 5.478826 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900253 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631792 2.650238 22 C 3.090796 4.137318 4.655361 4.585754 3.876530 23 C 4.717305 5.573247 6.314640 6.618036 6.136129 24 C 4.828350 5.572125 6.005376 6.185094 5.775189 25 C 6.087113 6.657026 6.902176 7.105845 6.843745 26 C 7.162889 7.720509 8.079682 8.393244 8.150251 27 C 8.370669 8.825291 9.051647 9.365687 9.214155 28 C 8.646598 9.002967 9.003527 9.226755 9.159915 29 C 7.790570 8.121000 7.973775 8.082281 8.028707 30 C 6.477339 6.906801 6.855308 6.938433 6.787322 31 C 10.013404 10.298329 10.215758 10.443254 10.444329 32 H 5.561182 6.184711 6.860839 6.453653 5.634466 33 H 5.549164 6.153418 6.028677 4.910534 3.897420 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375733 3.700084 2.727557 37 H 5.537137 6.335498 7.166599 7.576998 7.139973 38 H 7.215563 7.847147 8.389602 8.767527 8.461555 39 H 9.234970 9.690664 9.989221 10.361369 10.210524 40 H 8.286168 8.528777 8.200442 8.226065 8.248209 41 H 5.925131 6.329670 6.127215 6.074059 5.923714 42 H 4.313666 5.252706 5.269973 4.253008 2.952577 43 H 4.671885 5.866792 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098630 4.722051 3.021737 2.507080 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127727 4.132242 3.772892 2.485695 1.400650 31 C 8.831539 7.726902 6.621071 5.705511 4.230507 32 H 6.302922 7.329212 9.053118 9.467228 10.897093 33 H 5.004382 6.455930 8.790449 8.600212 9.774269 34 H 2.961720 3.061181 4.264150 4.677283 6.023765 35 H 4.871056 5.274415 6.687666 6.291462 7.003194 36 H 1.085495 2.131791 4.486834 3.912322 4.945766 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293837 4.840720 2.721579 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951830 6.156564 5.897185 4.634958 3.406515 41 H 4.471694 3.734288 4.039987 2.676527 2.147024 42 H 2.751395 4.143530 6.477888 6.199786 7.344962 43 H 3.084930 4.113280 6.090407 6.132862 7.408638 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919756 13.240228 13.622342 12.748774 11.372903 33 H 11.053139 12.175980 12.160687 11.019283 9.770212 34 H 6.953228 8.232129 8.680490 7.968000 6.638322 35 H 8.128496 8.984349 8.856091 7.845337 6.853568 36 H 6.264974 7.329784 7.313120 6.227931 4.937240 37 H 2.911325 4.245370 5.282063 5.311278 4.313307 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604375 9.719724 9.744405 8.660262 7.392398 43 H 8.499639 9.715703 9.968791 9.065234 7.751007 31 32 33 34 35 31 C 0.000000 32 H 15.035613 0.000000 33 H 13.451331 4.168234 0.000000 34 H 10.077248 5.535124 6.123599 0.000000 35 H 9.982383 7.894446 7.019763 4.186018 0.000000 36 H 8.632462 6.869212 4.860576 3.972651 5.117558 37 H 6.624292 9.746875 9.768087 4.956047 7.481314 38 H 4.586826 11.772942 11.263998 6.845309 8.501813 39 H 2.673777 14.053728 13.154551 9.015650 9.904700 40 H 2.673985 13.224176 11.203543 8.584147 8.006900 41 H 4.600515 10.744658 8.888650 6.237842 6.164537 42 H 11.052889 5.194037 2.567932 4.798252 6.240315 43 H 11.330579 4.807526 3.518181 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614229 2.249153 0.000000 39 H 8.328834 4.697408 2.460373 0.000000 40 H 6.550596 6.333409 4.958905 4.301268 0.000000 41 H 4.134835 4.787080 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832319 10.686551 8.928416 43 H 3.237850 6.969145 8.527023 10.582987 9.506616 41 42 43 41 H 0.000000 42 H 6.577355 0.000000 43 H 7.126997 1.780559 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): 0.3272166 0.0637437 0.0618389 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 2865.8973198129 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000016 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1759 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2736 1271. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000004 -0.000000180 -0.000001040 2 9 -0.000000201 0.000001493 0.000000338 3 9 -0.000000119 0.000001364 0.000000832 4 8 -0.000000138 0.000000883 -0.000000939 5 1 -0.000000221 0.000001344 -0.000001099 6 7 -0.000000314 0.000002661 -0.000000253 7 7 -0.000000339 0.000002069 -0.000000810 8 7 -0.000000194 0.000001678 -0.000000354 9 7 0.000000024 -0.000000715 0.000000042 10 7 0.000000448 -0.000003903 0.000000969 11 6 -0.000000334 0.000002665 -0.000000774 12 6 -0.000000180 0.000002100 -0.000000007 13 6 -0.000000122 0.000001045 -0.000000310 14 6 -0.000000079 0.000000906 -0.000000413 15 6 -0.000000156 0.000000864 0.000000165 16 6 -0.000000076 0.000001090 0.000000023 17 6 -0.000000081 0.000001285 0.000000487 18 6 -0.000000076 0.000001339 0.000001128 19 6 -0.000000047 0.000001200 0.000001255 20 6 -0.000000101 0.000001226 0.000000760 21 6 -0.000000037 0.000000268 -0.000000053 22 6 0.000000004 -0.000000251 -0.000000335 23 6 0.000000077 -0.000000855 -0.000000856 24 6 0.000000099 -0.000001098 -0.000000330 25 6 0.000000199 -0.000001727 -0.000000063 26 6 0.000000247 -0.000002143 -0.000000427 27 6 0.000000286 -0.000002760 -0.000000154 28 6 0.000000332 -0.000002853 0.000000455 29 6 0.000000308 -0.000002406 0.000000794 30 6 0.000000230 -0.000001900 0.000000540 31 6 0.000000430 -0.000003439 0.000000777 32 1 -0.000000394 0.000002993 -0.000000998 33 1 -0.000000179 0.000001979 0.000000371 34 1 -0.000000135 0.000001074 -0.000000458 35 1 -0.000000076 0.000001160 0.000001492 36 1 0.000000021 0.000000081 0.000000287 37 1 0.000000065 -0.000001094 -0.000001234 38 1 0.000000192 -0.000002059 -0.000000869 39 1 0.000000310 -0.000003062 -0.000000392 40 1 0.000000333 -0.000002529 0.000001287 41 1 0.000000207 -0.000001520 0.000000814 42 1 -0.000000097 0.000000891 0.000000090 43 1 -0.000000122 0.000000836 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003903 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000045 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 213 DE= -3.05D-11 DEPred=-1.71D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-4.99566250D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.77852 0.22148 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 -0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 -0.00000 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D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 0.00000 0.00000 0.00061 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 0.000023 0.000004 NO Predicted change in Energy=-1.498060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618141 5.312579 7.284436 2 9 0 -1.113997 7.942148 3.832649 3 9 0 3.890605 9.618375 3.870327 4 8 0 3.106219 5.627725 4.901537 5 1 0 3.255423 5.388009 3.965255 6 7 0 5.272905 7.439834 0.955615 7 7 0 4.363219 6.039343 2.465085 8 7 0 4.956397 7.080641 3.087581 9 7 0 2.048756 7.544102 8.478211 10 7 0 -0.372969 9.400910 15.457641 11 6 0 4.576178 6.301047 1.187988 12 6 0 5.490166 7.904698 2.173828 13 6 0 4.935431 7.172727 4.539291 14 6 0 3.532502 6.929893 5.061228 15 6 0 2.417093 8.010124 4.922030 16 6 0 1.059377 7.519474 4.584780 17 6 0 0.115838 8.375092 4.148275 18 6 0 0.349417 9.805999 4.257584 19 6 0 1.638423 10.186034 4.202735 20 6 0 2.662359 9.349264 4.360365 21 6 0 3.065480 7.581996 6.293762 22 6 0 2.282579 6.923112 7.359870 23 6 0 0.985125 5.532047 8.862345 24 6 0 1.313426 6.768394 9.347574 25 6 0 0.950696 7.317982 10.667571 26 6 0 0.329394 6.523584 11.640431 27 6 0 -0.014639 7.054602 12.873224 28 6 0 0.265949 8.398122 13.149927 29 6 0 0.891149 9.200923 12.189840 30 6 0 1.229472 8.659373 10.958730 31 6 0 -0.087966 8.953653 14.428282 32 1 0 4.216020 5.648241 0.406180 33 1 0 6.011167 8.812935 2.439978 34 1 0 0.827466 6.468519 4.705289 35 1 0 -0.477367 10.443517 4.565444 36 1 0 3.693285 8.374080 6.689695 37 1 0 0.411240 4.748232 9.334516 38 1 0 0.117430 5.478740 11.441349 39 1 0 -0.494687 6.436545 13.623403 40 1 0 1.106670 10.240167 12.411373 41 1 0 1.713362 9.271429 10.207030 42 1 0 5.320199 8.149246 4.822488 43 1 0 5.578065 6.392544 4.956258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127771 0.000000 3 F 5.946437 5.277992 0.000000 4 O 2.826994 4.930446 4.195706 0.000000 5 H 3.701803 5.062908 4.278840 0.977932 0.000000 6 N 7.611602 7.022974 3.892601 4.852687 4.163910 7 N 5.593727 5.957415 3.873957 2.772324 1.975338 8 N 5.646555 6.176326 2.861591 2.970616 2.555118 9 N 2.567143 5.634066 5.378440 4.193247 5.145052 10 N 9.353088 11.739572 12.348733 11.737674 12.702108 11 C 6.847899 6.485794 4.320835 4.050258 3.207997 12 C 6.915921 6.809409 2.893682 4.278809 3.812743 13 C 4.690457 6.138968 2.742330 2.421625 2.517372 14 C 3.350095 4.911621 2.962164 1.379442 1.911894 15 C 3.673695 3.695939 2.421526 2.480150 2.914397 16 C 3.531394 2.338355 3.596065 2.805105 3.122431 17 C 4.633724 1.341475 3.983952 4.130109 4.337413 18 C 5.564379 2.407507 3.567238 5.047040 5.296128 19 C 5.766095 3.570406 2.346286 4.839518 5.068741 20 C 5.092681 4.064397 1.349498 3.786783 4.024845 21 C 2.868184 4.863621 3.271193 2.399818 3.204934 22 C 1.743842 5.001644 4.693304 2.898243 3.850504 23 C 1.714256 5.959257 7.075319 4.494017 5.399675 24 C 2.543381 6.138768 6.690626 4.927725 5.886100 25 C 3.989076 7.167196 7.754831 6.383603 7.345584 26 C 4.701287 8.065802 9.090351 7.343433 8.292136 27 C 6.077431 9.150318 10.142781 8.678912 9.634457 28 C 6.764095 9.429943 10.036838 9.153041 10.117111 29 C 6.301645 8.686068 8.853548 8.413896 9.368667 30 C 4.985232 7.535734 7.631958 7.028702 7.982168 31 C 8.197729 10.693144 11.302270 10.584114 11.548463 32 H 7.360166 6.738826 5.279031 4.630369 3.695603 33 H 7.417542 7.312028 2.681681 4.964228 4.653033 34 H 2.934853 2.588892 4.472313 2.436835 2.758646 35 H 6.173377 2.683120 4.499247 6.012229 6.312852 36 H 3.746028 5.608853 3.088048 3.329357 4.065824 37 H 2.444980 6.542017 8.104421 5.261912 6.109637 38 H 4.422632 8.091793 9.417739 7.191954 8.108466 39 H 6.775681 9.925183 11.156941 9.470568 10.413577 40 H 7.129391 9.154604 9.004798 9.037171 9.974844 41 H 4.921698 7.098850 6.709289 6.585201 7.511236 42 H 5.273812 6.513182 2.260241 3.356489 3.552827 43 H 4.718870 6.960421 3.799046 2.588043 2.717691 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185075 6.616550 6.142317 0.000000 10 N 15.685358 14.231589 13.667632 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815395 15.418372 12 C 1.321871 2.198724 1.341240 7.191563 14.597078 13 C 3.609427 2.431937 1.454778 4.897541 12.343188 14 C 4.488329 2.867600 2.438336 3.775517 11.377347 15 C 4.920706 3.702427 3.267600 3.605451 10.987166 16 C 5.561565 4.195148 4.197731 4.017249 11.127018 17 C 6.137029 5.131188 5.121687 4.814049 11.366310 18 C 6.382984 5.788900 5.479120 5.081105 11.230637 19 C 5.594182 5.257280 4.679315 5.042606 11.460149 20 C 4.696083 4.176193 3.468319 4.537816 11.505017 21 C 5.778299 4.326970 3.755864 2.409768 9.955303 22 C 7.086857 5.391571 5.042477 1.300380 8.874982 23 C 9.194622 7.252158 7.177537 2.308080 7.765980 24 C 9.303401 7.563161 7.249568 1.377761 6.863453 25 C 10.631012 8.975579 8.576609 2.459708 5.388455 26 C 11.808603 10.034601 9.740160 3.741296 4.831501 27 C 13.043616 11.336920 10.975914 4.879892 3.508956 28 C 13.217002 11.684062 11.179752 5.072739 2.596025 29 C 12.186429 10.799154 10.191809 4.226264 3.509488 30 C 10.858128 9.424805 8.850839 2.840428 4.833000 31 C 14.578866 13.092912 12.552500 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570240 16.176768 33 H 2.152619 3.226325 2.129031 7.332864 14.510770 34 H 5.896223 4.207643 4.476578 4.108938 11.209506 35 H 7.424191 6.873102 6.558872 5.486132 10.942480 36 H 6.020605 4.873104 4.030343 2.567514 9.719345 37 H 10.054178 8.029582 8.069868 3.351359 7.730139 38 H 11.848014 9.945568 9.786068 4.095843 5.635114 39 H 13.955091 12.176415 11.879929 5.845407 3.488080 40 H 12.507349 11.277442 10.570530 4.860665 3.489044 41 H 10.080365 8.798059 8.124246 2.466772 5.651412 42 H 3.931692 3.305276 2.069823 4.942960 12.127873 43 H 4.146695 2.794020 2.086121 5.117251 12.439619 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060381 3.622122 1.516442 0.000000 15 C 4.639576 4.124016 2.681372 1.558978 0.000000 16 C 5.038913 5.058950 3.891799 2.586688 1.482521 17 C 5.741044 5.744833 4.982675 3.820428 2.455131 18 C 6.290677 5.863812 5.295754 4.364615 2.818144 19 C 5.728196 4.914965 4.479236 3.863547 2.420391 20 C 4.797739 3.855412 3.152171 2.664903 1.472724 21 C 5.476492 4.791356 2.596611 1.470540 1.576498 22 C 6.613599 6.176339 3.880155 2.616507 2.672593 23 C 8.507806 8.406017 6.081574 4.784516 4.870059 24 C 8.800159 8.378483 6.033406 4.829404 4.727094 25 C 10.200037 9.648559 7.311295 6.184450 5.969977 26 C 11.284426 10.870033 8.489002 7.328772 7.190633 27 C 12.577288 12.062446 9.693894 8.580504 8.369458 28 C 12.886573 12.165963 9.871611 8.846079 8.513298 29 C 11.959493 11.097372 8.888235 7.934194 7.521142 30 C 10.593845 9.792730 7.559991 6.563199 6.186576 31 C 14.286215 13.505092 11.233804 10.244271 9.875950 32 H 1.080321 3.136817 4.463655 4.876402 5.404399 33 H 3.152182 1.080358 2.873083 4.069469 4.440997 34 H 5.143180 5.496515 4.171192 2.767089 2.224958 35 H 7.355649 6.912082 6.324329 5.354474 3.798216 36 H 5.945229 4.882843 2.758698 2.182529 2.210378 37 H 9.280294 9.329213 7.024291 5.723890 5.842381 38 H 11.211068 10.983557 8.586102 7.380685 7.361921 39 H 13.430249 13.002565 10.608923 9.474835 9.309592 40 H 12.390259 11.378787 9.275683 8.418267 7.923419 41 H 9.917762 8.981344 6.849055 5.938968 5.478809 42 H 4.144755 2.665350 1.087123 2.177080 2.908142 43 H 3.900257 3.168004 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442959 2.734733 2.359846 1.331720 0.000000 21 C 2.636091 3.732626 4.058227 3.631789 2.650238 22 C 3.090792 4.137312 4.655355 4.585749 3.876529 23 C 4.717302 5.573241 6.314635 6.618032 6.136129 24 C 4.828340 5.572109 6.005361 6.185083 5.775185 25 C 6.087098 6.657003 6.902152 7.105828 6.843738 26 C 7.162883 7.720498 8.079671 8.393236 8.150249 27 C 8.370659 8.825273 9.051628 9.365674 9.214150 28 C 8.646577 9.002933 9.003490 9.226730 9.159904 29 C 7.790541 8.120953 7.973724 8.082247 8.028691 30 C 6.477310 6.906757 6.855261 6.938401 6.787307 31 C 10.013381 10.298292 10.215718 10.443227 10.444317 32 H 5.561169 6.184697 6.860823 6.453635 5.634448 33 H 5.549184 6.153445 6.028705 4.910561 3.897441 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388273 4.375730 3.700082 2.727557 37 H 5.537134 6.335493 7.166594 7.576994 7.139973 38 H 7.215567 7.847152 8.389605 8.767529 8.461558 39 H 9.234964 9.690653 9.989209 10.361362 10.210522 40 H 8.286132 8.528719 8.200379 8.226022 8.248189 41 H 5.925094 6.329613 6.127154 6.074016 5.923693 42 H 4.313667 5.252708 5.269974 4.253008 2.952577 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098629 4.722050 3.021737 2.507079 1.401264 27 C 7.283859 5.974242 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489406 5.518434 4.953959 3.764837 2.422049 30 C 5.127729 4.132243 3.772891 2.485695 1.400650 31 C 8.831539 7.726902 6.621070 5.705511 4.230507 32 H 6.302917 7.329209 9.053116 9.467223 10.897088 33 H 5.004391 6.455938 8.790456 8.600221 9.774279 34 H 2.961720 3.061178 4.264147 4.677274 6.023751 35 H 4.871051 5.274406 6.687658 6.291441 7.003162 36 H 1.085495 2.131792 4.486835 3.912324 4.945769 37 H 4.931673 3.482993 1.080118 2.212501 2.944768 38 H 6.293834 4.840718 2.721581 2.734504 2.162378 39 H 8.228639 6.868901 5.067113 4.654258 3.406319 40 H 6.951833 6.156566 5.897184 4.634957 3.406515 41 H 4.471697 3.734289 4.039985 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199789 7.344968 43 H 3.084931 4.113282 6.090408 6.132868 7.408649 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919752 13.240223 13.622334 12.748764 11.372893 33 H 11.053145 12.175988 12.160699 11.019298 9.770227 34 H 6.953222 8.232120 8.680471 7.967973 6.638296 35 H 8.128479 8.984323 8.856043 7.845272 6.853508 36 H 6.264973 7.329785 7.313125 6.227940 4.937249 37 H 2.911326 4.245370 5.282061 5.311275 4.313305 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604375 9.719727 9.744415 8.660277 7.392412 43 H 8.499641 9.715709 9.968808 9.065258 7.751029 31 32 33 34 35 31 C 0.000000 32 H 15.035604 0.000000 33 H 13.451344 4.168234 0.000000 34 H 10.077226 5.535115 6.123617 0.000000 35 H 9.982329 7.894430 7.019791 4.186019 0.000000 36 H 8.632467 6.869207 4.860583 3.972650 5.117552 37 H 6.624290 9.746874 9.768093 4.956044 7.481306 38 H 4.586826 11.772941 11.263999 6.845314 8.501815 39 H 2.673777 14.053725 13.154557 9.015646 9.904683 40 H 2.673985 13.224164 11.203562 8.584114 8.006817 41 H 4.600514 10.744647 8.888669 6.237809 6.164460 42 H 11.052900 5.194036 2.567931 4.798253 6.240314 43 H 11.330597 4.807532 3.518172 4.757831 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614224 2.249158 0.000000 39 H 8.328833 4.697409 2.460373 0.000000 40 H 6.550608 6.333406 4.958905 4.301268 0.000000 41 H 4.134849 4.787077 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832312 10.686550 8.928436 43 H 3.237852 6.969145 8.527015 10.582989 9.506647 41 42 43 41 H 0.000000 42 H 6.577375 0.000000 43 H 7.127027 1.780559 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): 0.3272176 0.0637438 0.0618389 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 2865.8980110310 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000003 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 920 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2813 1251. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000041 -0.000000093 -0.000000997 2 9 -0.000000210 0.000001499 0.000000289 3 9 -0.000000129 0.000001434 0.000000883 4 8 -0.000000123 0.000001005 -0.000001016 5 1 -0.000000165 0.000001303 -0.000001058 6 7 -0.000000315 0.000002765 -0.000000240 7 7 -0.000000125 0.000001969 -0.000000876 8 7 -0.000000242 0.000001771 -0.000000314 9 7 0.000000185 -0.000000732 -0.000000202 10 7 0.000000514 -0.000003916 0.000001000 11 6 -0.000000334 0.000002487 -0.000000645 12 6 -0.000000295 0.000002153 -0.000000053 13 6 -0.000000152 0.000001042 -0.000000360 14 6 -0.000000198 0.000000786 -0.000000327 15 6 -0.000000139 0.000000983 0.000000103 16 6 -0.000000056 0.000001160 0.000000093 17 6 -0.000000022 0.000001208 0.000000527 18 6 -0.000000201 0.000001185 0.000001118 19 6 -0.000000010 0.000001563 0.000001152 20 6 -0.000000072 0.000000846 0.000000911 21 6 -0.000000035 0.000000255 -0.000000068 22 6 0.000000029 -0.000000153 -0.000000293 23 6 0.000000029 -0.000000983 -0.000000998 24 6 0.000000086 -0.000001120 -0.000000265 25 6 0.000000180 -0.000001721 -0.000000060 26 6 0.000000117 -0.000002174 -0.000000349 27 6 0.000000299 -0.000002541 -0.000000096 28 6 0.000000330 -0.000002810 0.000000575 29 6 0.000000278 -0.000002537 0.000000953 30 6 0.000000280 -0.000001774 0.000000609 31 6 0.000000452 -0.000003559 0.000000511 32 1 -0.000000348 0.000002961 -0.000001021 33 1 -0.000000239 0.000002031 0.000000377 34 1 -0.000000138 0.000001127 -0.000000459 35 1 -0.000000072 0.000001155 0.000001424 36 1 -0.000000028 0.000000036 0.000000295 37 1 0.000000053 -0.000001098 -0.000001196 38 1 0.000000147 -0.000002065 -0.000000906 39 1 0.000000304 -0.000003053 -0.000000442 40 1 0.000000388 -0.000002573 0.000001281 41 1 0.000000246 -0.000001533 0.000000782 42 1 -0.000000106 0.000000879 0.000000101 43 1 -0.000000121 0.000000831 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003916 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 0.000000331 RMS 0.000000087 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 214 DE= 4.64D-11 DEPred=-1.50D-11 R=-3.10D+00 Trust test=-3.10D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.03171686D-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: 0.02705 0.97295 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 0.00000 -0.00000 0.00000 0.00000 2.18821 R16 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 -0.00000 0.00000 -0.00000 0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 -0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 -0.00000 0.00000 0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 0.00000 0.00000 2.78305 R25 2.97915 0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 0.00000 2.04651 R28 2.74759 0.00000 -0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 0.00000 -0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 0.00000 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-0.00000 0.01647 D91 0.00695 -0.00000 -0.00000 0.00000 -0.00000 0.00695 D92 -3.12606 -0.00000 -0.00000 -0.00000 -0.00000 -3.12607 D93 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 0.00000 -0.00000 0.00000 -0.00548 D96 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 -0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 -0.00000 0.00000 0.00000 0.00000 3.12956 D100 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 -0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 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 0.000022 0.000004 NO Predicted change in Energy=-3.472507D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618175 5.312566 7.284447 2 9 0 -1.114000 7.942137 3.832682 3 9 0 3.890598 9.618374 3.870320 4 8 0 3.106230 5.627722 4.901537 5 1 0 3.255424 5.388010 3.965252 6 7 0 5.272895 7.439842 0.955605 7 7 0 4.363203 6.039355 2.465075 8 7 0 4.956393 7.080646 3.087572 9 7 0 2.048765 7.544099 8.478212 10 7 0 -0.373001 9.400926 15.457622 11 6 0 4.576158 6.301061 1.187978 12 6 0 5.490165 7.904701 2.173818 13 6 0 4.935436 7.172729 4.539282 14 6 0 3.532510 6.929891 5.061227 15 6 0 2.417097 8.010120 4.922036 16 6 0 1.059380 7.519466 4.584795 17 6 0 0.115837 8.375083 4.148299 18 6 0 0.349413 9.805991 4.257608 19 6 0 1.638417 10.186027 4.202749 20 6 0 2.662358 9.349260 4.360370 21 6 0 3.065493 7.581992 6.293764 22 6 0 2.282596 6.923106 7.359874 23 6 0 0.985154 5.532036 8.862353 24 6 0 1.313440 6.768388 9.347576 25 6 0 0.950700 7.317981 10.667569 26 6 0 0.329366 6.523594 11.640418 27 6 0 -0.014676 7.054617 12.873206 28 6 0 0.265935 8.398130 13.149916 29 6 0 0.891165 9.200921 12.189841 30 6 0 1.229497 8.659367 10.958735 31 6 0 -0.087990 8.953665 14.428267 32 1 0 4.215992 5.648261 0.406170 33 1 0 6.011175 8.812933 2.439969 34 1 0 0.827472 6.468511 4.705305 35 1 0 -0.477369 10.443506 4.565477 36 1 0 3.693299 8.374077 6.689695 37 1 0 0.411278 4.748216 9.334528 38 1 0 0.117380 5.478755 11.441329 39 1 0 -0.494749 6.436567 13.623376 40 1 0 1.106704 10.240160 12.411380 41 1 0 1.713410 9.271414 10.207043 42 1 0 5.320202 8.149249 4.822478 43 1 0 5.578074 6.392547 4.956244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127778 0.000000 3 F 5.946440 5.277991 0.000000 4 O 2.826993 4.930447 4.195705 0.000000 5 H 3.701801 5.062905 4.278836 0.977932 0.000000 6 N 7.611604 7.022984 3.892596 4.852690 4.163914 7 N 5.593724 5.957406 3.873944 2.772323 1.975337 8 N 5.646554 6.176328 2.861586 2.970617 2.555120 9 N 2.567143 5.634045 5.378441 4.193248 5.145051 10 N 9.353088 11.739522 12.348730 11.737676 12.702107 11 C 6.847899 6.485792 4.320823 4.050259 3.207998 12 C 6.915923 6.809421 2.893684 4.278812 3.812747 13 C 4.690454 6.138969 2.742330 2.421625 2.517374 14 C 3.350094 4.911621 2.962165 1.379442 1.911894 15 C 3.673698 3.695939 2.421527 2.480150 2.914393 16 C 3.531400 2.338355 3.596065 2.805105 3.122427 17 C 4.633730 1.341475 3.983951 4.130110 4.337409 18 C 5.564385 2.407507 3.567238 5.047041 5.296124 19 C 5.766099 3.570406 2.346286 4.839517 5.068736 20 C 5.092685 4.064397 1.349498 3.786784 4.024841 21 C 2.868184 4.863619 3.271197 2.399818 3.204934 22 C 1.743842 5.001638 4.693307 2.898243 3.850503 23 C 1.714255 5.959248 7.075321 4.494016 5.399673 24 C 2.543381 6.138747 6.690628 4.927725 5.886099 25 C 3.989076 7.167164 7.754831 6.383604 7.345583 26 C 4.701287 8.065749 9.090349 7.343437 8.292137 27 C 6.077431 9.150261 10.142779 8.678916 9.634458 28 C 6.764096 9.429899 10.036836 9.153043 10.117110 29 C 6.301646 8.686043 8.853547 8.413895 9.368665 30 C 4.985232 7.535717 7.631958 7.028701 7.982165 31 C 8.197729 10.693096 11.302267 10.584116 11.548463 32 H 7.360166 6.738818 5.279017 4.630370 3.695604 33 H 7.417546 7.312049 2.681695 4.964232 4.653037 34 H 2.934858 2.588892 4.472312 2.436836 2.758643 35 H 6.173383 2.683121 4.499247 6.012229 6.312849 36 H 3.746027 5.608852 3.088054 3.329358 4.065823 37 H 2.444980 6.542012 8.104423 5.261911 6.109634 38 H 4.422632 8.091728 9.417738 7.191960 8.108470 39 H 6.775681 9.925115 11.156938 9.470573 10.413579 40 H 7.129392 9.154589 9.004798 9.037169 9.974840 41 H 4.921699 7.098853 6.709291 6.585198 7.511232 42 H 5.273810 6.513183 2.260244 3.356490 3.552828 43 H 4.718865 6.960422 3.799047 2.588042 2.717695 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185077 6.616547 6.142319 0.000000 10 N 15.685359 14.231587 13.667636 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815393 15.418368 12 C 1.321871 2.198724 1.341240 7.191567 14.597083 13 C 3.609427 2.431937 1.454778 4.897545 12.343197 14 C 4.488331 2.867597 2.438336 3.775518 11.377349 15 C 4.920708 3.702418 3.267599 3.605444 10.987154 16 C 5.561570 4.195139 4.197732 4.017236 11.126993 17 C 6.137037 5.131178 5.121689 4.814031 11.366270 18 C 6.382990 5.788889 5.479120 5.081087 11.230595 19 C 5.594185 5.257268 4.679314 5.042593 11.460120 20 C 4.696084 4.176181 3.468317 4.537810 11.505002 21 C 5.778301 4.326966 3.755864 2.409769 9.955303 22 C 7.086859 5.391568 5.042477 1.300380 8.874982 23 C 9.194624 7.252156 7.177537 2.308080 7.765981 24 C 9.303403 7.563159 7.249570 1.377761 6.863454 25 C 10.631014 8.975577 8.576611 2.459708 5.388455 26 C 11.808607 10.034603 9.740167 3.741298 4.831501 27 C 13.043619 11.336921 10.975921 4.879893 3.508956 28 C 13.217003 11.684060 11.179756 5.072739 2.596025 29 C 12.186427 10.799149 10.191808 4.226262 3.509488 30 C 10.858127 9.424799 8.850838 2.840426 4.833000 31 C 14.578867 13.092910 12.552504 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570235 16.176760 33 H 2.152619 3.226325 2.129031 7.332872 14.510780 34 H 5.896229 4.207636 4.476579 4.108926 11.209483 35 H 7.424198 6.873091 6.558872 5.486111 10.942426 36 H 6.020606 4.873101 4.030343 2.567517 9.719350 37 H 10.054179 8.029579 8.069868 3.351359 7.730141 38 H 11.848021 9.945573 9.786080 4.095847 5.635114 39 H 13.955096 12.176418 11.879939 5.845409 3.488080 40 H 12.507346 11.277435 10.570527 4.860662 3.489044 41 H 10.080362 8.798050 8.124240 2.466767 5.651412 42 H 3.931692 3.305276 2.069823 4.942964 12.127883 43 H 4.146694 2.794025 2.086121 5.117260 12.439637 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060380 3.622125 1.516442 0.000000 15 C 4.639571 4.124022 2.681371 1.558978 0.000000 16 C 5.038909 5.058959 3.891800 2.586689 1.482521 17 C 5.741040 5.744844 4.982676 3.820428 2.455131 18 C 6.290671 5.863823 5.295755 4.364615 2.818144 19 C 5.728188 4.914974 4.479235 3.863546 2.420390 20 C 4.797731 3.855418 3.152171 2.664903 1.472725 21 C 5.476490 4.791359 2.596611 1.470540 1.576498 22 C 6.613598 6.176342 3.880156 2.616508 2.672592 23 C 8.507805 8.406020 6.081575 4.784516 4.870058 24 C 8.800158 8.378487 6.033410 4.829405 4.727088 25 C 10.200035 9.648564 7.311301 6.184451 5.969969 26 C 11.284426 10.870042 8.489016 7.328776 7.190621 27 C 12.577287 12.062454 9.693908 8.580507 8.369445 28 C 12.886570 12.165968 9.871619 8.846080 8.513287 29 C 11.959488 11.097374 8.888236 7.934193 7.521135 30 C 10.593840 9.792731 7.559991 6.563198 6.186570 31 C 14.286211 13.505097 11.233813 10.244272 9.875938 32 H 1.080321 3.136817 4.463655 4.876400 5.404392 33 H 3.152182 1.080358 2.873082 4.069474 4.441009 34 H 5.143178 5.496523 4.171193 2.767089 2.224958 35 H 7.355644 6.912093 6.324328 5.354474 3.798215 36 H 5.945227 4.882846 2.758699 2.182529 2.210378 37 H 9.280293 9.329215 7.024290 5.723889 5.842381 38 H 11.211071 10.983569 8.586120 7.380692 7.361908 39 H 13.430249 13.002576 10.608940 9.474840 9.309577 40 H 12.390253 11.378786 9.275681 8.418264 7.923413 41 H 9.917755 8.981341 6.849048 5.938963 5.478808 42 H 4.144754 2.665350 1.087123 2.177080 2.908142 43 H 3.900260 3.168001 1.093400 2.117567 3.550983 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453962 0.000000 19 C 2.755320 2.366588 1.344980 0.000000 20 C 2.442959 2.734733 2.359847 1.331720 0.000000 21 C 2.636091 3.732624 4.058225 3.631788 2.650239 22 C 3.090788 4.137306 4.655350 4.585746 3.876528 23 C 4.717298 5.573234 6.314629 6.618029 6.136128 24 C 4.828328 5.572092 6.005343 6.185071 5.775180 25 C 6.087080 6.656977 6.902125 7.105810 6.843729 26 C 7.162855 7.720456 8.079629 8.393208 8.150235 27 C 8.370630 8.825229 9.051582 9.365643 9.214135 28 C 8.646555 9.002898 9.003453 9.226704 9.159892 29 C 7.790527 8.120933 7.973702 8.082231 8.028683 30 C 6.477301 6.906743 6.855246 6.938390 6.787302 31 C 10.013357 10.298254 10.215677 10.443199 10.444303 32 H 5.561161 6.184688 6.860812 6.453622 5.634436 33 H 5.549199 6.153464 6.028726 4.910580 3.897456 34 H 1.082964 2.109905 3.401139 3.837984 3.432856 35 H 3.303329 2.191873 1.088475 2.162041 3.331265 36 H 3.478288 4.388272 4.375728 3.700081 2.727559 37 H 5.537132 6.335489 7.166591 7.576993 7.139973 38 H 7.215534 7.847102 8.389556 8.767497 8.461543 39 H 9.234930 9.690601 9.989155 10.361325 10.210504 40 H 8.286124 8.528707 8.200365 8.226011 8.248183 41 H 5.925096 6.329616 6.127156 6.074017 5.923694 42 H 4.313667 5.252708 5.269974 4.253007 2.952577 43 H 4.671885 5.866793 6.283199 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098632 4.722051 3.021736 2.507079 1.401264 27 C 7.283861 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127726 4.132242 3.772893 2.485695 1.400650 31 C 8.831539 7.726902 6.621071 5.705511 4.230507 32 H 6.302914 7.329206 9.053113 9.467219 10.897083 33 H 5.004397 6.455944 8.790461 8.600228 9.774288 34 H 2.961719 3.061173 4.264141 4.677261 6.023734 35 H 4.871048 5.274399 6.687650 6.291419 7.003129 36 H 1.085495 2.131792 4.486835 3.912326 4.945773 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293839 4.840721 2.721578 2.734504 2.162378 39 H 8.228641 6.868902 5.067112 4.654258 3.406319 40 H 6.951830 6.156564 5.897186 4.634957 3.406515 41 H 4.471693 3.734287 4.039988 2.676528 2.147024 42 H 2.751395 4.143532 6.477889 6.199793 7.344974 43 H 3.084931 4.113284 6.090409 6.132875 7.408661 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919748 13.240218 13.622327 12.748756 11.372887 33 H 11.053157 12.176001 12.160708 11.019304 9.770231 34 H 6.953196 8.232092 8.680450 7.967961 6.638287 35 H 8.128426 8.984265 8.855995 7.845243 6.853488 36 H 6.264981 7.329793 7.313129 6.227940 4.937248 37 H 2.911323 4.245369 5.282062 5.311279 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604389 9.719741 9.744423 8.660279 7.392412 43 H 8.499664 9.715733 9.968824 9.065264 7.751032 31 32 33 34 35 31 C 0.000000 32 H 15.035596 0.000000 33 H 13.451353 4.168234 0.000000 34 H 10.077204 5.535110 6.123629 0.000000 35 H 9.982277 7.894419 7.019812 4.186019 0.000000 36 H 8.632471 6.869204 4.860588 3.972649 5.117549 37 H 6.624292 9.746872 9.768097 4.956041 7.481302 38 H 4.586826 11.772939 11.264016 6.845281 8.501754 39 H 2.673777 14.053720 13.154572 9.015613 9.904615 40 H 2.673985 13.224155 11.203564 8.584107 8.006799 41 H 4.600514 10.744640 8.888669 6.237810 6.164461 42 H 11.052910 5.194035 2.567931 4.798253 6.240313 43 H 11.330614 4.807536 3.518165 4.757831 7.295982 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614235 2.249149 0.000000 39 H 8.328843 4.697407 2.460373 0.000000 40 H 6.550604 6.333410 4.958905 4.301268 0.000000 41 H 4.134841 4.787082 4.295933 4.958191 2.483075 42 H 2.486737 7.484862 8.832332 10.686569 8.928433 43 H 3.237852 6.969145 8.527047 10.583019 9.506646 41 42 43 41 H 0.000000 42 H 6.577367 0.000000 43 H 7.127019 1.780559 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): 0.3272184 0.0637438 0.0618390 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 2865.8986180853 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000043 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1794. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2482 2398. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2476. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2476 1670. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 -0.000000094 -0.000000204 -0.000000992 2 9 -0.000000072 0.000001550 0.000000331 3 9 -0.000000021 0.000001435 0.000000833 4 8 -0.000000161 0.000001001 -0.000001040 5 1 -0.000000159 0.000001300 -0.000001083 6 7 -0.000000312 0.000002753 -0.000000129 7 7 -0.000000214 0.000001948 -0.000000919 8 7 -0.000000181 0.000001870 -0.000000199 9 7 0.000000102 -0.000000771 -0.000000053 10 7 0.000000495 -0.000003915 0.000000964 11 6 -0.000000374 0.000002472 -0.000000687 12 6 -0.000000250 0.000002115 -0.000000158 13 6 -0.000000136 0.000001022 -0.000000395 14 6 -0.000000148 0.000000757 -0.000000397 15 6 0.000000035 0.000000908 0.000000118 16 6 -0.000000146 0.000001146 0.000000072 17 6 -0.000000258 0.000001238 0.000000467 18 6 0.000000004 0.000001226 0.000001142 19 6 -0.000000026 0.000001408 0.000001194 20 6 -0.000000329 0.000001076 0.000000869 21 6 -0.000000014 0.000000297 -0.000000078 22 6 0.000000021 -0.000000136 -0.000000253 23 6 0.000000047 -0.000000862 -0.000000994 24 6 0.000000111 -0.000001115 -0.000000276 25 6 0.000000191 -0.000001747 -0.000000076 26 6 0.000000213 -0.000002123 -0.000000458 27 6 0.000000312 -0.000002704 -0.000000113 28 6 0.000000335 -0.000002854 0.000000492 29 6 0.000000309 -0.000002435 0.000000778 30 6 0.000000237 -0.000001880 0.000000562 31 6 0.000000398 -0.000003458 0.000000790 32 1 -0.000000365 0.000002968 -0.000001023 33 1 -0.000000226 0.000002020 0.000000395 34 1 -0.000000138 0.000001041 -0.000000456 35 1 -0.000000084 0.000001140 0.000001438 36 1 -0.000000009 0.000000081 0.000000327 37 1 0.000000070 -0.000001082 -0.000001207 38 1 0.000000193 -0.000002068 -0.000000865 39 1 0.000000333 -0.000003063 -0.000000387 40 1 0.000000334 -0.000002532 0.000001294 41 1 0.000000196 -0.000001523 0.000000786 42 1 -0.000000106 0.000000893 0.000000121 43 1 -0.000000114 0.000000805 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003915 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000040 Search for a local minimum. Step number 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 215 DE= -1.55D-11 DEPred=-3.47D-12 R= 4.45D+00 Trust test= 4.45D+00 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.10082315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85949 0.14051 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 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-0.00000 0.01647 D91 0.00695 -0.00000 0.00000 -0.00000 -0.00000 0.00695 D92 -3.12607 0.00000 0.00000 0.00000 0.00000 -3.12607 D93 3.13518 0.00000 -0.00000 0.00000 0.00000 3.13518 D94 -0.00504 0.00000 -0.00000 0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 -0.00000 0.00000 0.00000 -0.00548 D96 3.13748 0.00000 -0.00000 0.00000 0.00000 3.13748 D97 -0.00358 0.00000 -0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12956 -0.00000 -0.00000 -0.00000 -0.00000 3.12956 D100 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D103 3.13611 -0.00000 -0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 0.00000 -0.00000 0.00000 0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.097628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618130 5.312586 7.284432 2 9 0 -1.113999 7.942130 3.832627 3 9 0 3.890595 9.618383 3.870329 4 8 0 3.106222 5.627730 4.901539 5 1 0 3.255439 5.388007 3.965260 6 7 0 5.272906 7.439833 0.955620 7 7 0 4.363245 6.039332 2.465096 8 7 0 4.956401 7.080646 3.087588 9 7 0 2.048750 7.544106 8.478211 10 7 0 -0.372941 9.400901 15.457655 11 6 0 4.576201 6.301033 1.187998 12 6 0 5.490154 7.904709 2.173830 13 6 0 4.935429 7.172738 4.539296 14 6 0 3.532499 6.929900 5.061229 15 6 0 2.417085 8.010126 4.922024 16 6 0 1.059373 7.519468 4.584770 17 6 0 0.115833 8.375080 4.148258 18 6 0 0.349404 9.805989 4.257563 19 6 0 1.638408 10.186031 4.202720 20 6 0 2.662347 9.349265 4.360358 21 6 0 3.065470 7.582004 6.293759 22 6 0 2.282569 6.923118 7.359868 23 6 0 0.985117 5.532052 8.862342 24 6 0 1.313420 6.768397 9.347573 25 6 0 0.950696 7.317982 10.667573 26 6 0 0.329365 6.523593 11.640421 27 6 0 -0.014660 7.054609 12.873217 28 6 0 0.265963 8.398118 13.149935 29 6 0 0.891190 9.200911 12.189860 30 6 0 1.229506 8.659364 10.958747 31 6 0 -0.087944 8.953646 14.428294 32 1 0 4.216058 5.648216 0.406193 33 1 0 6.011136 8.812958 2.439976 34 1 0 0.827466 6.468512 4.705281 35 1 0 -0.477385 10.443503 4.565415 36 1 0 3.693270 8.374091 6.689693 37 1 0 0.411235 4.748235 9.334514 38 1 0 0.117370 5.478757 11.441327 39 1 0 -0.494731 6.436557 13.623387 40 1 0 1.106738 10.240147 12.411404 41 1 0 1.713417 9.271414 10.207055 42 1 0 5.320190 8.149260 4.822491 43 1 0 5.578065 6.392561 4.956269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127766 0.000000 3 F 5.946435 5.277993 0.000000 4 O 2.826996 4.930445 4.195706 0.000000 5 H 3.701806 5.062916 4.278845 0.977932 0.000000 6 N 7.611597 7.022963 3.892607 4.852681 4.163903 7 N 5.593730 5.957431 3.873975 2.772324 1.975336 8 N 5.646555 6.176325 2.861596 2.970614 2.555113 9 N 2.567143 5.634080 5.378438 4.193247 5.145054 10 N 9.353089 11.739611 12.348732 11.737674 12.702110 11 C 6.847898 6.485802 4.320852 4.050255 3.207992 12 C 6.915918 6.809394 2.893678 4.278804 3.812736 13 C 4.690459 6.138967 2.742330 2.421625 2.517369 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673693 3.695938 2.421526 2.480150 2.914402 16 C 3.531389 2.338355 3.596066 2.805104 3.122439 17 C 4.633719 1.341475 3.983953 4.130109 4.337421 18 C 5.564375 2.407507 3.567238 5.047039 5.296135 19 C 5.766092 3.570407 2.346286 4.839519 5.068748 20 C 5.092678 4.064396 1.349499 3.786784 4.024851 21 C 2.868184 4.863622 3.271191 2.399817 3.204936 22 C 1.743842 5.001649 4.693302 2.898243 3.850507 23 C 1.714255 5.959262 7.075316 4.494018 5.399678 24 C 2.543381 6.138782 6.690625 4.927725 5.886103 25 C 3.989076 7.167218 7.754830 6.383603 7.345586 26 C 4.701287 8.065805 9.090348 7.343435 8.292139 27 C 6.077432 9.150329 10.142779 8.678914 9.634460 28 C 6.764096 9.429976 10.036837 9.153041 10.117113 29 C 6.301646 8.686119 8.853548 8.413894 9.368669 30 C 4.985232 7.535783 7.631958 7.028700 7.982170 31 C 8.197730 10.693181 11.302269 10.584114 11.548466 32 H 7.360166 6.738842 5.279052 4.630366 3.695599 33 H 7.417537 7.312001 2.681662 4.964222 4.653025 34 H 2.934848 2.588892 4.472314 2.436834 2.758655 35 H 6.173374 2.683118 4.499247 6.012229 6.312860 36 H 3.746029 5.608854 3.088044 3.329357 4.065824 37 H 2.444980 6.542023 8.104419 5.261913 6.109639 38 H 4.422632 8.091774 9.417736 7.191958 8.108471 39 H 6.775681 9.925182 11.156938 9.470570 10.413580 40 H 7.129392 9.154670 9.004800 9.037168 9.974845 41 H 4.921699 7.098916 6.709292 6.585198 7.511237 42 H 5.273815 6.513181 2.260238 3.356489 3.552824 43 H 4.718875 6.960421 3.799046 2.588044 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616553 6.142316 0.000000 10 N 15.685356 14.231592 13.667627 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191558 14.597071 13 C 3.609427 2.431936 1.454778 4.897537 12.343179 14 C 4.488326 2.867605 2.438336 3.775516 11.377345 15 C 4.920702 3.702440 3.267601 3.605455 10.987175 16 C 5.561558 4.195163 4.197731 4.017258 11.127037 17 C 6.137021 5.131205 5.121687 4.814061 11.366340 18 C 6.382977 5.788918 5.479120 5.081118 11.230669 19 C 5.594179 5.257299 4.679318 5.042615 11.460171 20 C 4.696082 4.176210 3.468322 4.537820 11.505027 21 C 5.778297 4.326976 3.755864 2.409768 9.955302 22 C 7.086853 5.391575 5.042476 1.300380 8.874982 23 C 9.194618 7.252161 7.177536 2.308080 7.765982 24 C 9.303398 7.563165 7.249567 1.377761 6.863454 25 C 10.631010 8.975582 8.576606 2.459708 5.388456 26 C 11.808601 10.034605 9.740161 3.741298 4.831502 27 C 13.043614 11.336924 10.975913 4.879893 3.508956 28 C 13.217000 11.684065 11.179748 5.072738 2.596025 29 C 12.186426 10.799157 10.191802 4.226262 3.509488 30 C 10.858125 9.424807 8.850833 2.840426 4.833000 31 C 14.578864 13.092915 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176776 33 H 2.152620 3.226325 2.129031 7.332855 14.510757 34 H 5.896215 4.207655 4.476577 4.108946 11.209524 35 H 7.424183 6.873119 6.558873 5.486149 10.942523 36 H 6.020604 4.873109 4.030343 2.567512 9.719340 37 H 10.054173 8.029584 8.069868 3.351358 7.730142 38 H 11.848013 9.945574 9.786074 4.095846 5.635114 39 H 13.955089 12.176419 11.879931 5.845409 3.488081 40 H 12.507346 11.277444 10.570521 4.860662 3.489044 41 H 10.080362 8.798060 8.124236 2.466768 5.651412 42 H 3.931694 3.305277 2.069824 4.942956 12.127863 43 H 4.146696 2.794011 2.086120 5.117245 12.439603 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639583 4.124008 2.681372 1.558979 0.000000 16 C 5.038920 5.058939 3.891799 2.586688 1.482521 17 C 5.741053 5.744819 4.982675 3.820428 2.455131 18 C 6.290688 5.863798 5.295754 4.364615 2.818144 19 C 5.728209 4.914955 4.479237 3.863549 2.420393 20 C 4.797752 3.855404 3.152172 2.664904 1.472724 21 C 5.476494 4.791351 2.596611 1.470540 1.576499 22 C 6.613600 6.176334 3.880154 2.616507 2.672595 23 C 8.507806 8.406012 6.081574 4.784516 4.870060 24 C 8.800160 8.378478 6.033404 4.829404 4.727097 25 C 10.200039 9.648554 7.311290 6.184449 5.969982 26 C 11.284427 10.870031 8.489004 7.328774 7.190634 27 C 12.577290 12.062443 9.693894 8.580504 8.369461 28 C 12.886576 12.165957 9.871604 8.846078 8.513306 29 C 11.959496 11.097363 8.888221 7.934191 7.521154 30 C 10.593848 9.792721 7.559978 6.563196 6.186588 31 C 14.286218 13.505085 11.233796 10.244270 9.875959 32 H 1.080321 3.136817 4.463654 4.876405 5.404411 33 H 3.152183 1.080358 2.873084 4.069461 4.440980 34 H 5.143184 5.496505 4.171192 2.767089 2.224958 35 H 7.355660 6.912068 6.324330 5.354476 3.798217 36 H 5.945232 4.882840 2.758698 2.182529 2.210378 37 H 9.280293 9.329209 7.024291 5.723890 5.842382 38 H 11.211069 10.983558 8.586111 7.380690 7.361918 39 H 13.430250 13.002564 10.608926 9.474836 9.309592 40 H 12.390264 11.378775 9.275665 8.418262 7.923435 41 H 9.917765 8.981332 6.849035 5.938962 5.478827 42 H 4.144756 2.665352 1.087123 2.177080 2.908142 43 H 3.900253 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366590 1.344980 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636092 3.732627 4.058228 3.631791 2.650238 22 C 3.090795 4.137316 4.655359 4.585752 3.876529 23 C 4.717304 5.573244 6.314638 6.618035 6.136129 24 C 4.828348 5.572121 6.005372 6.185091 5.775188 25 C 6.087109 6.657021 6.902170 7.105841 6.843743 26 C 7.162883 7.720500 8.079673 8.393238 8.150248 27 C 8.370663 8.825282 9.051637 9.365680 9.214151 28 C 8.646594 9.002959 9.003518 9.226748 9.159912 29 C 7.790567 8.120994 7.973768 8.082277 8.028705 30 C 6.477337 6.906797 6.855304 6.938430 6.787321 31 C 10.013399 10.298320 10.215748 10.443247 10.444326 32 H 5.561182 6.184714 6.860841 6.453655 5.634466 33 H 5.549163 6.153419 6.028677 4.910534 3.897420 34 H 1.082964 2.109905 3.401139 3.837987 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375731 3.700083 2.727556 37 H 5.537137 6.335497 7.166598 7.576997 7.139972 38 H 7.215556 7.847137 8.389591 8.767521 8.461552 39 H 9.234963 9.690652 9.989209 10.361361 10.210520 40 H 8.286166 8.528773 8.200437 8.226062 8.248208 41 H 5.925131 6.329669 6.127214 6.074058 5.923714 42 H 4.313666 5.252706 5.269973 4.253008 2.952577 43 H 4.671885 5.866792 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098631 4.722051 3.021736 2.507080 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792432 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127726 4.132242 3.772893 2.485695 1.400650 31 C 8.831539 7.726902 6.621071 5.705511 4.230507 32 H 6.302922 7.329212 9.053117 9.467227 10.897092 33 H 5.004382 6.455930 8.790449 8.600212 9.774270 34 H 2.961720 3.061180 4.264149 4.677281 6.023762 35 H 4.871054 5.274412 6.687664 6.291456 7.003187 36 H 1.085495 2.131791 4.486834 3.912322 4.945767 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293838 4.840721 2.721579 2.734505 2.162378 39 H 8.228641 6.868902 5.067113 4.654258 3.406319 40 H 6.951830 6.156564 5.897186 4.634957 3.406515 41 H 4.471693 3.734287 4.039987 2.676527 2.147024 42 H 2.751395 4.143530 6.477888 6.199787 7.344963 43 H 3.084930 4.113280 6.090407 6.132863 7.408640 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919755 13.240227 13.622341 12.748772 11.372902 33 H 11.053140 12.175982 12.160687 11.019282 9.770211 34 H 6.953223 8.232124 8.680486 7.967998 6.638320 35 H 8.128484 8.984336 8.856080 7.845329 6.853563 36 H 6.264975 7.329785 7.313121 6.227931 4.937239 37 H 2.911324 4.245370 5.282063 5.311279 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604377 9.719727 9.744407 8.660262 7.392397 43 H 8.499643 9.715707 9.968794 9.065234 7.751007 31 32 33 34 35 31 C 0.000000 32 H 15.035611 0.000000 33 H 13.451332 4.168234 0.000000 34 H 10.077244 5.535124 6.123599 0.000000 35 H 9.982370 7.894448 7.019763 4.186019 0.000000 36 H 8.632462 6.869212 4.860576 3.972650 5.117556 37 H 6.624292 9.746874 9.768087 4.956047 7.481312 38 H 4.586826 11.772941 11.264000 6.845303 8.501800 39 H 2.673777 14.053727 13.154553 9.015645 9.904685 40 H 2.673985 13.224175 11.203542 8.584146 8.006894 41 H 4.600515 10.744657 8.888649 6.237842 6.164536 42 H 11.052891 5.194037 2.567933 4.798252 6.240314 43 H 11.330582 4.807525 3.518182 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614231 2.249151 0.000000 39 H 8.328836 4.697408 2.460373 0.000000 40 H 6.550595 6.333410 4.958905 4.301268 0.000000 41 H 4.134832 4.787081 4.295933 4.958191 2.483075 42 H 2.486737 7.484862 8.832322 10.686554 8.928415 43 H 3.237851 6.969145 8.527029 10.582993 9.506615 41 42 43 41 H 0.000000 42 H 6.577353 0.000000 43 H 7.126995 1.780559 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): 0.3272167 0.0637437 0.0618389 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 2865.8974439961 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000040 0.000023 -0.000016 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3221 1110. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2736 1271. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 0.000000044 -0.000000058 -0.000001016 2 9 -0.000000162 0.000001466 0.000000353 3 9 -0.000000228 0.000001313 0.000000893 4 8 -0.000000132 0.000000887 -0.000000914 5 1 -0.000000233 0.000001392 -0.000001043 6 7 -0.000000272 0.000002688 -0.000000268 7 7 -0.000000313 0.000002123 -0.000000739 8 7 -0.000000165 0.000001629 -0.000000658 9 7 0.000000114 -0.000000665 -0.000000178 10 7 0.000000468 -0.000003938 0.000000916 11 6 -0.000000308 0.000002667 -0.000000743 12 6 -0.000000248 0.000002099 0.000000146 13 6 -0.000000153 0.000001055 -0.000000316 14 6 -0.000000128 0.000000768 -0.000000283 15 6 -0.000000072 0.000001022 0.000000271 16 6 -0.000000159 0.000001075 -0.000000054 17 6 -0.000000079 0.000001511 0.000000433 18 6 -0.000000208 0.000001205 0.000001129 19 6 -0.000000180 0.000001219 0.000001260 20 6 0.000000153 0.000001201 0.000000737 21 6 -0.000000055 0.000000221 0.000000011 22 6 0.000000038 -0.000000231 -0.000000366 23 6 0.000000045 -0.000000974 -0.000000854 24 6 0.000000085 -0.000001183 -0.000000371 25 6 0.000000179 -0.000001666 -0.000000033 26 6 0.000000199 -0.000002228 -0.000000273 27 6 0.000000279 -0.000002760 -0.000000165 28 6 0.000000355 -0.000002927 0.000000380 29 6 0.000000316 -0.000002401 0.000000812 30 6 0.000000235 -0.000001773 0.000000533 31 6 0.000000395 -0.000003360 0.000000889 32 1 -0.000000401 0.000002985 -0.000001013 33 1 -0.000000181 0.000001947 0.000000340 34 1 -0.000000137 0.000001027 -0.000000443 35 1 0.000000007 0.000001129 0.000001467 36 1 -0.000000003 0.000000025 0.000000235 37 1 0.000000053 -0.000001094 -0.000001235 38 1 0.000000193 -0.000002066 -0.000000890 39 1 0.000000318 -0.000003058 -0.000000411 40 1 0.000000340 -0.000002523 0.000001281 41 1 0.000000216 -0.000001525 0.000000812 42 1 -0.000000076 0.000000917 0.000000085 43 1 -0.000000137 0.000000857 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003938 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000047 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 216 DE= -4.55D-12 DEPred=-1.10D-11 R= 4.14D-01 Trust test= 4.14D-01 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-4.03730119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.04952581D-04 Skip linear search -- no minimum in search direction. 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 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 0.00000 -0.00000 -0.00000 2.51659 R32 2.79248 -0.00000 0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78759 0.00000 0.00000 0.00000 0.00000 2.78759 R37 2.64801 0.00000 0.00000 0.00000 0.00000 2.64801 R38 2.64685 0.00000 0.00000 0.00000 0.00000 2.64685 R39 2.61856 -0.00000 0.00000 -0.00000 -0.00000 2.61856 R40 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R41 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 0.00000 0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 0.00000 0.00000 0.00000 0.00000 2.71757 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 A1 1.55344 0.00000 0.00000 0.00000 0.00000 1.55344 A2 1.87034 -0.00000 0.00000 -0.00000 -0.00000 1.87034 A3 1.79467 -0.00000 0.00000 -0.00000 -0.00000 1.79467 A4 1.79475 -0.00000 0.00000 -0.00000 -0.00000 1.79475 A5 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A6 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A7 2.27403 -0.00000 0.00000 -0.00000 -0.00000 2.27402 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99894 0.00000 0.00000 0.00000 0.00000 1.99894 A10 2.15931 -0.00000 0.00000 0.00000 0.00000 2.15931 A11 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21673 -0.00000 0.00000 -0.00000 -0.00000 2.21673 A14 2.14194 0.00000 0.00000 0.00000 0.00000 2.14194 A15 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A16 1.88779 -0.00000 0.00000 -0.00000 -0.00000 1.88779 A17 1.90383 0.00000 0.00000 0.00000 0.00000 1.90383 A18 1.96234 0.00000 0.00000 0.00000 0.00000 1.96234 A19 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A20 1.91090 0.00000 0.00000 -0.00000 -0.00000 1.91090 A21 1.97927 -0.00000 0.00000 -0.00000 -0.00000 1.97927 A22 2.00717 -0.00000 0.00000 0.00000 0.00000 2.00717 A23 2.00148 -0.00000 0.00000 -0.00000 -0.00000 2.00148 A24 2.11791 0.00000 0.00000 -0.00000 -0.00000 2.11791 A25 2.10747 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0.00000 -0.00000 -0.00000 2.10061 A63 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A64 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A65 2.10262 -0.00000 0.00000 -0.00000 -0.00000 2.10262 A66 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A67 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A68 2.09098 -0.00000 0.00000 -0.00000 -0.00000 2.09098 A69 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A70 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A71 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 2.10591 -0.00000 0.00000 -0.00000 -0.00000 2.10591 A74 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A75 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A76 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00907 -0.00000 0.00000 -0.00000 -0.00000 0.00907 D2 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D3 -0.01021 0.00000 0.00000 0.00000 0.00000 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-2.56092 D41 2.45235 -0.00000 0.00000 -0.00000 -0.00000 2.45235 D42 -0.06735 -0.00000 0.00000 0.00000 0.00000 -0.06735 D43 0.07413 0.00000 0.00000 -0.00000 -0.00000 0.07413 D44 2.66745 0.00000 0.00000 -0.00000 -0.00000 2.66745 D45 -2.39448 0.00000 0.00000 -0.00000 -0.00000 -2.39449 D46 0.19883 0.00000 0.00000 -0.00000 -0.00000 0.19883 D47 -2.87590 -0.00000 0.00000 0.00000 0.00000 -2.87590 D48 0.28044 -0.00000 0.00000 0.00000 0.00000 0.28044 D49 -0.28707 -0.00000 0.00000 -0.00000 -0.00000 -0.28707 D50 2.86927 -0.00000 0.00000 0.00000 0.00000 2.86927 D51 2.29126 -0.00000 0.00000 0.00000 0.00000 2.29126 D52 -0.83559 0.00000 0.00000 0.00000 0.00000 -0.83559 D53 0.07328 -0.00000 0.00000 0.00000 0.00000 0.07328 D54 3.07234 -0.00000 0.00000 -0.00000 -0.00000 3.07233 D55 -2.47346 0.00000 0.00000 0.00000 0.00000 -2.47345 D56 0.52560 0.00000 0.00000 0.00000 0.00000 0.52560 D57 1.24221 0.00000 0.00000 0.00000 0.00000 1.24221 D58 -2.04192 0.00000 0.00000 -0.00000 -0.00000 -2.04192 D59 -0.20288 0.00000 0.00000 -0.00000 -0.00000 -0.20288 D60 -2.55640 0.00000 0.00000 -0.00000 -0.00000 -2.55640 D61 2.32291 0.00000 0.00000 0.00000 0.00000 2.32291 D62 -0.03062 0.00000 0.00000 0.00000 0.00000 -0.03061 D63 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D64 -0.20872 -0.00000 0.00000 0.00000 0.00000 -0.20872 D65 -0.02157 -0.00000 0.00000 -0.00000 -0.00000 -0.02157 D66 2.91802 -0.00000 0.00000 -0.00000 -0.00000 2.91802 D67 -2.83055 -0.00000 0.00000 -0.00000 -0.00000 -2.83055 D68 0.51542 -0.00000 0.00000 0.00000 0.00000 0.51542 D69 0.50887 0.00000 0.00000 0.00000 0.00000 0.50887 D70 -2.42834 0.00000 0.00000 0.00000 0.00000 -2.42834 D71 -0.27323 -0.00000 0.00000 -0.00000 -0.00000 -0.27323 D72 2.64857 -0.00000 0.00000 -0.00000 -0.00000 2.64856 D73 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 D74 -0.25356 -0.00000 0.00000 -0.00000 -0.00000 -0.25356 D75 -0.12377 0.00000 0.00000 0.00002 0.00002 -0.12374 D76 3.00472 0.00000 0.00000 0.00002 0.00002 3.00475 D77 1.19504 0.00000 0.00000 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D96 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 0.00000 0.00000 -0.00000 -0.00000 3.12956 D100 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.613167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618166 5.312568 7.284445 2 9 0 -1.113996 7.942142 3.832667 3 9 0 3.890605 9.618374 3.870331 4 8 0 3.106224 5.627722 4.901537 5 1 0 3.255419 5.388010 3.965252 6 7 0 5.272897 7.439843 0.955609 7 7 0 4.363201 6.039356 2.465076 8 7 0 4.956393 7.080644 3.087574 9 7 0 2.048762 7.544099 8.478212 10 7 0 -0.372994 9.400924 15.457626 11 6 0 4.576157 6.301064 1.187979 12 6 0 5.490167 7.904699 2.173823 13 6 0 4.935434 7.172724 4.539285 14 6 0 3.532508 6.929890 5.061228 15 6 0 2.417097 8.010121 4.922036 16 6 0 1.059380 7.519470 4.584790 17 6 0 0.115840 8.375087 4.148288 18 6 0 0.349418 9.805994 4.257597 19 6 0 1.638423 10.186030 4.202744 20 6 0 2.662361 9.349261 4.360371 21 6 0 3.065490 7.581991 6.293764 22 6 0 2.282591 6.923106 7.359874 23 6 0 0.985146 5.532037 8.862352 24 6 0 1.313436 6.768389 9.347576 25 6 0 0.950699 7.317981 10.667570 26 6 0 0.329382 6.523589 11.640426 27 6 0 -0.014658 7.054611 12.873215 28 6 0 0.265938 8.398129 13.149919 29 6 0 0.891152 9.200924 12.189837 30 6 0 1.229481 8.659371 10.958731 31 6 0 -0.087985 8.953663 14.428270 32 1 0 4.215989 5.648265 0.406170 33 1 0 6.011179 8.812930 2.439975 34 1 0 0.827470 6.468515 4.705301 35 1 0 -0.477365 10.443511 4.565460 36 1 0 3.693297 8.374074 6.689696 37 1 0 0.411267 4.748220 9.334526 38 1 0 0.117410 5.478746 11.441342 39 1 0 -0.494717 6.436558 13.623390 40 1 0 1.106679 10.240167 12.411371 41 1 0 1.713382 9.271422 10.207033 42 1 0 5.320204 8.149242 4.822483 43 1 0 5.578069 6.392540 4.956246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127782 0.000000 3 F 5.946438 5.277992 0.000000 4 O 2.826993 4.930445 4.195706 0.000000 5 H 3.701802 5.062900 4.278838 0.977932 0.000000 6 N 7.611605 7.022974 3.892599 4.852690 4.163915 7 N 5.593725 5.957397 3.873946 2.772323 1.975338 8 N 5.646554 6.176322 2.861587 2.970617 2.555120 9 N 2.567143 5.634054 5.378436 4.193248 5.145051 10 N 9.353088 11.739541 12.348724 11.737676 12.702107 11 C 6.847900 6.485781 4.320826 4.050260 3.207999 12 C 6.915923 6.809414 2.893685 4.278812 3.812747 13 C 4.690454 6.138967 2.742329 2.421625 2.517374 14 C 3.350094 4.911620 2.962164 1.379442 1.911893 15 C 3.673699 3.695939 2.421526 2.480150 2.914393 16 C 3.531401 2.338355 3.596066 2.805104 3.122425 17 C 4.633733 1.341475 3.983952 4.130109 4.337406 18 C 5.564388 2.407507 3.567238 5.047039 5.296121 19 C 5.766101 3.570406 2.346286 4.839517 5.068735 20 C 5.092685 4.064397 1.349498 3.786783 4.024841 21 C 2.868184 4.863621 3.271193 2.399818 3.204933 22 C 1.743842 5.001643 4.693303 2.898243 3.850503 23 C 1.714256 5.959256 7.075318 4.494017 5.399674 24 C 2.543381 6.138758 6.690623 4.927726 5.886099 25 C 3.989076 7.167178 7.754826 6.383604 7.345584 26 C 4.701287 8.065776 9.090346 7.343436 8.292137 27 C 6.077432 9.150288 10.142775 8.678915 9.634457 28 C 6.764096 9.429917 10.036831 9.153042 10.117111 29 C 6.301646 8.686050 8.853540 8.413896 9.368665 30 C 4.985232 7.535721 7.631951 7.028702 7.982166 31 C 8.197729 10.693114 11.302261 10.584116 11.548463 32 H 7.360167 6.738805 5.279020 4.630370 3.695605 33 H 7.417546 7.312043 2.681695 4.964232 4.653038 34 H 2.934859 2.588891 4.472313 2.436834 2.758641 35 H 6.173387 2.683120 4.499247 6.012228 6.312846 36 H 3.746027 5.608854 3.088047 3.329357 4.065823 37 H 2.444980 6.542020 8.104421 5.261912 6.109635 38 H 4.422632 8.091763 9.417736 7.191958 8.108469 39 H 6.775681 9.925148 11.156934 9.470572 10.413579 40 H 7.129392 9.154588 9.004790 9.037170 9.974841 41 H 4.921699 7.098845 6.709283 6.585200 7.511232 42 H 5.273809 6.513183 2.260242 3.356489 3.552828 43 H 4.718865 6.960419 3.799046 2.588041 2.717693 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185075 6.616546 6.142318 0.000000 10 N 15.685357 14.231587 13.667635 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815392 15.418368 12 C 1.321871 2.198724 1.341240 7.191565 14.597081 13 C 3.609427 2.431937 1.454778 4.897544 12.343195 14 C 4.488331 2.867596 2.438336 3.775517 11.377348 15 C 4.920706 3.702417 3.267598 3.605445 10.987156 16 C 5.561566 4.195135 4.197729 4.017240 11.127000 17 C 6.137028 5.131171 5.121684 4.814038 11.366284 18 C 6.382981 5.788882 5.479115 5.081096 11.230611 19 C 5.594178 5.257263 4.679311 5.042599 11.460129 20 C 4.696081 4.176179 3.468316 4.537811 11.505004 21 C 5.778300 4.326966 3.755864 2.409768 9.955303 22 C 7.086858 5.391568 5.042477 1.300380 8.874982 23 C 9.194624 7.252157 7.177537 2.308080 7.765981 24 C 9.303402 7.563159 7.249570 1.377761 6.863454 25 C 10.631013 8.975576 8.576610 2.459708 5.388455 26 C 11.808606 10.034602 9.740165 3.741298 4.831501 27 C 13.043618 11.336920 10.975918 4.879893 3.508956 28 C 13.217002 11.684060 11.179754 5.072739 2.596025 29 C 12.186426 10.799150 10.191808 4.226263 3.509488 30 C 10.858126 9.424800 8.850839 2.840427 4.833000 31 C 14.578865 13.092909 12.552503 6.477327 1.157949 32 H 2.151439 2.100885 3.128872 8.570235 16.176760 33 H 2.152619 3.226325 2.129031 7.332870 14.510777 34 H 5.896227 4.207634 4.476577 4.108928 11.209488 35 H 7.424187 6.873084 6.558867 5.486123 10.942448 36 H 6.020605 4.873100 4.030342 2.567516 9.719349 37 H 10.054180 8.029581 8.069869 3.351359 7.730141 38 H 11.848019 9.945572 9.786075 4.095845 5.635114 39 H 13.955094 12.176417 11.879935 5.845408 3.488080 40 H 12.507345 11.277435 10.570528 4.860664 3.489045 41 H 10.080361 8.798051 8.124243 2.466769 5.651412 42 H 3.931692 3.305275 2.069823 4.942963 12.127880 43 H 4.146694 2.794025 2.086121 5.117259 12.439635 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060380 3.622125 1.516442 0.000000 15 C 4.639569 4.124021 2.681372 1.558979 0.000000 16 C 5.038905 5.058956 3.891799 2.586688 1.482521 17 C 5.741031 5.744838 4.982674 3.820428 2.455131 18 C 6.290662 5.863816 5.295754 4.364615 2.818144 19 C 5.728181 4.914969 4.479236 3.863547 2.420391 20 C 4.797728 3.855416 3.152171 2.664903 1.472724 21 C 5.476489 4.791358 2.596611 1.470540 1.576498 22 C 6.613597 6.176341 3.880156 2.616507 2.672592 23 C 8.507806 8.406019 6.081574 4.784516 4.870059 24 C 8.800157 8.378486 6.033409 4.829404 4.727089 25 C 10.200035 9.648562 7.311300 6.184450 5.969970 26 C 11.284426 10.870038 8.489011 7.328775 7.190625 27 C 12.577287 12.062451 9.693903 8.580506 8.369449 28 C 12.886569 12.165965 9.871617 8.846079 8.513289 29 C 11.959487 11.097373 8.888238 7.934194 7.521134 30 C 10.593839 9.792730 7.559993 6.563198 6.186569 31 C 14.286211 13.505095 11.233812 10.244272 9.875940 32 H 1.080321 3.136817 4.463655 4.876400 5.404390 33 H 3.152182 1.080358 2.873082 4.069474 4.441008 34 H 5.143175 5.496521 4.171192 2.767088 2.224958 35 H 7.355633 6.912086 6.324328 5.354475 3.798216 36 H 5.945226 4.882844 2.758699 2.182528 2.210378 37 H 9.280295 9.329215 7.024290 5.723889 5.842382 38 H 11.211070 10.983564 8.586112 7.380689 7.361914 39 H 13.430249 13.002572 10.608933 9.474837 9.309583 40 H 12.390252 11.378786 9.275684 8.418265 7.923411 41 H 9.917754 8.981342 6.849053 5.938965 5.478804 42 H 4.144754 2.665350 1.087123 2.177080 2.908143 43 H 3.900260 3.168001 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442959 2.734733 2.359847 1.331720 0.000000 21 C 2.636091 3.732627 4.058228 3.631791 2.650238 22 C 3.090790 4.137311 4.655355 4.585749 3.876528 23 C 4.717302 5.573241 6.314636 6.618033 6.136129 24 C 4.828333 5.572101 6.005353 6.185077 5.775181 25 C 6.087086 6.656989 6.902138 7.105818 6.843730 26 C 7.162867 7.720477 8.079650 8.393222 8.150240 27 C 8.370641 8.825250 9.051604 9.365657 9.214139 28 C 8.646561 9.002911 9.003468 9.226713 9.159893 29 C 7.790528 8.120938 7.973708 8.082234 8.028682 30 C 6.477301 6.906746 6.855250 6.938391 6.787300 31 C 10.013364 10.298268 10.215693 10.443208 10.444304 32 H 5.561156 6.184677 6.860800 6.453614 5.634433 33 H 5.549196 6.153459 6.028720 4.910576 3.897455 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088474 2.162040 3.331265 36 H 3.478289 4.388274 4.375732 3.700083 2.727558 37 H 5.537136 6.335496 7.166598 7.576997 7.139974 38 H 7.215550 7.847129 8.389583 8.767514 8.461549 39 H 9.234945 9.690626 9.989182 10.361342 10.210510 40 H 8.286121 8.528706 8.200365 8.226010 8.248179 41 H 5.925089 6.329609 6.127150 6.074011 5.923688 42 H 4.313668 5.252709 5.269975 4.253010 2.952579 43 H 4.671884 5.866791 6.283198 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098630 4.722051 3.021737 2.507080 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489405 5.518433 4.953960 3.764837 2.422049 30 C 5.127727 4.132242 3.772892 2.485695 1.400650 31 C 8.831539 7.726903 6.621071 5.705511 4.230507 32 H 6.302913 7.329205 9.053115 9.467220 10.897083 33 H 5.004396 6.455943 8.790460 8.600226 9.774285 34 H 2.961719 3.061174 4.264144 4.677265 6.023739 35 H 4.871053 5.274407 6.687660 6.291433 7.003146 36 H 1.085495 2.131792 4.486835 3.912325 4.945772 37 H 4.931673 3.482993 1.080118 2.212501 2.944769 38 H 6.293837 4.840720 2.721580 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951831 6.156565 5.897185 4.634958 3.406515 41 H 4.471694 3.734288 4.039987 2.676528 2.147024 42 H 2.751395 4.143532 6.477888 6.199792 7.344972 43 H 3.084932 4.113284 6.090409 6.132874 7.408659 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919749 13.240219 13.622327 12.748755 11.372886 33 H 11.053153 12.175996 12.160705 11.019303 9.770230 34 H 6.953206 8.232102 8.680455 7.967961 6.638286 35 H 8.128455 8.984294 8.856016 7.845253 6.853495 36 H 6.264977 7.329789 7.313128 6.227941 4.937250 37 H 2.911325 4.245370 5.282062 5.311278 4.313307 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147683 1.083428 42 H 8.604382 9.719735 9.744421 8.660280 7.392413 43 H 8.499656 9.715726 9.968822 9.065267 7.751036 31 32 33 34 35 31 C 0.000000 32 H 15.035596 0.000000 33 H 13.451350 4.168234 0.000000 34 H 10.077209 5.535107 6.123628 0.000000 35 H 9.982299 7.894406 7.019807 4.186018 0.000000 36 H 8.632470 6.869203 4.860587 3.972649 5.117555 37 H 6.624291 9.746874 9.768097 4.956043 7.481311 38 H 4.586826 11.772941 11.264009 6.845296 8.501789 39 H 2.673777 14.053722 13.154566 9.015626 9.904650 40 H 2.673985 13.224154 11.203565 8.584104 8.006802 41 H 4.600515 10.744638 8.888671 6.237803 6.164456 42 H 11.052907 5.194035 2.567931 4.798253 6.240316 43 H 11.330612 4.807536 3.518165 4.757829 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614230 2.249154 0.000000 39 H 8.328838 4.697409 2.460373 0.000000 40 H 6.550607 6.333408 4.958905 4.301268 0.000000 41 H 4.134846 4.787080 4.295933 4.958191 2.483075 42 H 2.486737 7.484862 8.832322 10.686560 8.928437 43 H 3.237854 6.969145 8.527034 10.583009 9.506654 41 42 43 41 H 0.000000 42 H 6.577373 0.000000 43 H 7.127029 1.780559 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): 0.3272182 0.0637438 0.0618389 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 2865.8984969263 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000026 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1794 1302. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1794. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3130 2944. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000107 -0.000000271 -0.000001054 2 9 -0.000000158 0.000001539 0.000000303 3 9 0.000000031 0.000001458 0.000000805 4 8 -0.000000165 0.000000971 -0.000001002 5 1 -0.000000154 0.000001288 -0.000001124 6 7 -0.000000351 0.000002718 -0.000000243 7 7 -0.000000197 0.000001903 -0.000000937 8 7 -0.000000271 0.000001779 -0.000000027 9 7 0.000000064 -0.000000785 0.000000176 10 7 0.000000501 -0.000003903 0.000001003 11 6 -0.000000345 0.000002546 -0.000000672 12 6 -0.000000222 0.000002152 -0.000000220 13 6 -0.000000112 0.000001033 -0.000000358 14 6 -0.000000104 0.000000884 -0.000000484 15 6 -0.000000138 0.000000775 0.000000086 16 6 -0.000000072 0.000001145 0.000000114 17 6 -0.000000128 0.000001083 0.000000539 18 6 0.000000037 0.000001356 0.000001116 19 6 0.000000002 0.000001379 0.000001202 20 6 -0.000000347 0.000001081 0.000000858 21 6 -0.000000021 0.000000319 -0.000000163 22 6 -0.000000032 -0.000000207 -0.000000247 23 6 0.000000093 -0.000000782 -0.000000951 24 6 0.000000083 -0.000001036 -0.000000264 25 6 0.000000191 -0.000001787 -0.000000079 26 6 0.000000260 -0.000002074 -0.000000586 27 6 0.000000295 -0.000002789 -0.000000144 28 6 0.000000347 -0.000002800 0.000000495 29 6 0.000000343 -0.000002401 0.000000741 30 6 0.000000233 -0.000001980 0.000000546 31 6 0.000000383 -0.000003461 0.000000785 32 1 -0.000000339 0.000002974 -0.000000995 33 1 -0.000000219 0.000002057 0.000000406 34 1 -0.000000130 0.000001104 -0.000000461 35 1 -0.000000132 0.000001172 0.000001456 36 1 0.000000021 0.000000116 0.000000346 37 1 0.000000073 -0.000001077 -0.000001218 38 1 0.000000175 -0.000002040 -0.000000860 39 1 0.000000306 -0.000003065 -0.000000362 40 1 0.000000344 -0.000002534 0.000001312 41 1 0.000000195 -0.000001525 0.000000804 42 1 -0.000000122 0.000000871 0.000000112 43 1 -0.000000111 0.000000812 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003903 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 0.000000176 RMS 0.000000056 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 217 DE= 1.41D-11 DEPred=-1.61D-11 R=-8.74D-01 Trust test=-8.74D-01 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-5.51016017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.04952578D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 -0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 0.00000 0.00000 0.00000 2.51659 R32 2.79248 0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58539 -0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 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A7 2.27402 0.00000 0.00000 0.00000 0.00000 2.27403 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99894 0.00000 0.00000 0.00000 0.00000 1.99894 A10 2.15931 -0.00000 0.00000 -0.00000 -0.00000 2.15931 A11 2.12493 -0.00000 0.00000 0.00000 0.00000 2.12493 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21673 0.00000 0.00000 0.00000 0.00000 2.21673 A14 2.14194 -0.00000 0.00000 -0.00000 -0.00000 2.14194 A15 1.92480 -0.00000 0.00000 -0.00000 -0.00000 1.92480 A16 1.88779 0.00000 0.00000 0.00000 0.00000 1.88779 A17 1.90383 -0.00000 0.00000 -0.00000 -0.00000 1.90383 A18 1.96234 -0.00000 0.00000 -0.00000 -0.00000 1.96234 A19 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A20 1.91090 -0.00000 0.00000 0.00000 0.00000 1.91090 A21 1.97927 0.00000 0.00000 0.00000 0.00000 1.97927 A22 2.00717 0.00000 0.00000 -0.00000 -0.00000 2.00717 A23 2.00148 0.00000 0.00000 0.00000 0.00000 2.00148 A24 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A25 2.10747 -0.00000 0.00000 -0.00000 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2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A64 2.08724 -0.00000 0.00000 0.00000 0.00000 2.08724 A65 2.10262 0.00000 0.00000 0.00000 0.00000 2.10262 A66 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A67 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A68 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A69 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A70 2.08765 -0.00000 0.00000 0.00000 0.00000 2.08765 A71 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A74 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A75 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A76 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00907 0.00000 0.00000 0.00000 0.00000 0.00908 D2 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D3 -0.01021 -0.00000 0.00000 -0.00000 -0.00000 -0.01021 D4 3.12742 0.00000 0.00000 0.00001 0.00001 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2.45235 0.00000 0.00000 0.00000 0.00000 2.45235 D42 -0.06735 0.00000 0.00000 -0.00000 -0.00000 -0.06735 D43 0.07413 -0.00000 0.00000 0.00000 0.00000 0.07413 D44 2.66745 -0.00000 0.00000 0.00000 0.00000 2.66745 D45 -2.39449 -0.00000 0.00000 0.00000 0.00000 -2.39449 D46 0.19883 -0.00000 0.00000 -0.00000 -0.00000 0.19883 D47 -2.87590 0.00000 0.00000 -0.00000 -0.00000 -2.87590 D48 0.28044 0.00000 0.00000 -0.00000 -0.00000 0.28044 D49 -0.28707 0.00000 0.00000 0.00000 0.00000 -0.28707 D50 2.86927 0.00000 0.00000 -0.00000 -0.00000 2.86927 D51 2.29126 0.00000 0.00000 -0.00000 -0.00000 2.29126 D52 -0.83559 -0.00000 0.00000 -0.00000 -0.00000 -0.83559 D53 0.07328 0.00000 0.00000 0.00000 0.00000 0.07328 D54 3.07233 0.00000 0.00000 0.00000 0.00000 3.07234 D55 -2.47345 -0.00000 0.00000 -0.00000 -0.00000 -2.47346 D56 0.52560 -0.00000 0.00000 -0.00000 -0.00000 0.52560 D57 1.24221 -0.00000 0.00000 0.00000 0.00000 1.24221 D58 -2.04192 -0.00000 0.00000 0.00000 0.00000 -2.04192 D59 -0.20288 -0.00000 0.00000 0.00000 0.00000 -0.20288 D60 -2.55640 -0.00000 0.00000 0.00000 0.00000 -2.55640 D61 2.32291 -0.00000 0.00000 -0.00000 -0.00000 2.32291 D62 -0.03061 -0.00000 0.00000 -0.00000 -0.00000 -0.03062 D63 3.13487 -0.00000 0.00000 -0.00000 -0.00000 3.13487 D64 -0.20872 0.00000 0.00000 0.00000 0.00000 -0.20872 D65 -0.02157 0.00000 0.00000 0.00000 0.00000 -0.02157 D66 2.91802 0.00000 0.00000 0.00000 0.00000 2.91802 D67 -2.83055 0.00000 0.00000 0.00000 0.00000 -2.83055 D68 0.51542 0.00000 0.00000 -0.00000 -0.00000 0.51542 D69 0.50887 -0.00000 0.00000 -0.00000 -0.00000 0.50887 D70 -2.42834 -0.00000 0.00000 -0.00000 -0.00000 -2.42834 D71 -0.27323 0.00000 0.00000 0.00000 0.00000 -0.27323 D72 2.64856 0.00000 0.00000 0.00000 0.00000 2.64857 D73 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 D74 -0.25356 0.00000 0.00000 -0.00000 -0.00000 -0.25356 D75 -0.12374 -0.00000 0.00000 -0.00002 -0.00002 -0.12376 D76 3.00475 -0.00000 0.00000 -0.00002 -0.00002 3.00473 D77 1.19506 -0.00000 0.00000 -0.00002 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0.00000 -0.00548 D96 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13749 D97 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12956 -0.00000 0.00000 0.00001 0.00001 3.12956 D100 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00785 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 -0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.579343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618149 5.312581 7.284437 2 9 0 -1.114004 7.942107 3.832638 3 9 0 3.890581 9.618387 3.870322 4 8 0 3.106233 5.627731 4.901541 5 1 0 3.255452 5.388007 3.965263 6 7 0 5.272897 7.439838 0.955615 7 7 0 4.363254 6.039333 2.465097 8 7 0 4.956401 7.080654 3.087585 9 7 0 2.048754 7.544107 8.478211 10 7 0 -0.372946 9.400907 15.457651 11 6 0 4.576204 6.301033 1.187998 12 6 0 5.490144 7.904719 2.173824 13 6 0 4.935431 7.172750 4.539293 14 6 0 3.532503 6.929903 5.061229 15 6 0 2.417083 8.010123 4.922025 16 6 0 1.059373 7.519458 4.584775 17 6 0 0.115826 8.375064 4.148265 18 6 0 0.349390 9.805974 4.257568 19 6 0 1.638392 10.186024 4.202721 20 6 0 2.662336 9.349263 4.360357 21 6 0 3.065473 7.582006 6.293759 22 6 0 2.282578 6.923118 7.359870 23 6 0 0.985134 5.532047 8.862346 24 6 0 1.313427 6.768396 9.347574 25 6 0 0.950698 7.317983 10.667572 26 6 0 0.329318 6.523609 11.640402 27 6 0 -0.014709 7.054626 12.873197 28 6 0 0.265962 8.398122 13.149933 29 6 0 0.891236 9.200900 12.189876 30 6 0 1.229553 8.659351 10.958764 31 6 0 -0.087948 8.953651 14.428290 32 1 0 4.216066 5.648209 0.406196 33 1 0 6.011117 8.812975 2.439966 34 1 0 0.827472 6.468501 4.705288 35 1 0 -0.477402 10.443484 4.565422 36 1 0 3.693269 8.374098 6.689691 37 1 0 0.411261 4.748225 9.334522 38 1 0 0.117282 5.478784 11.441293 39 1 0 -0.494818 6.436586 13.623352 40 1 0 1.106820 10.240126 12.411434 41 1 0 1.713500 9.271390 10.207086 42 1 0 5.320186 8.149275 4.822485 43 1 0 5.578073 6.392577 4.956266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127766 0.000000 3 F 5.946436 5.277992 0.000000 4 O 2.826996 4.930446 4.195707 0.000000 5 H 3.701806 5.062920 4.278845 0.977932 0.000000 6 N 7.611596 7.022965 3.892607 4.852679 4.163901 7 N 5.593730 5.957438 3.873978 2.772324 1.975335 8 N 5.646554 6.176327 2.861597 2.970613 2.555112 9 N 2.567143 5.634073 5.378439 4.193247 5.145054 10 N 9.353090 11.739599 12.348731 11.737674 12.702111 11 C 6.847897 6.485808 4.320854 4.050253 3.207990 12 C 6.915916 6.809392 2.893677 4.278802 3.812734 13 C 4.690459 6.138968 2.742330 2.421626 2.517368 14 C 3.350096 4.911620 2.962165 1.379442 1.911895 15 C 3.673693 3.695938 2.421526 2.480150 2.914404 16 C 3.531390 2.338355 3.596066 2.805105 3.122442 17 C 4.633719 1.341475 3.983952 4.130109 4.337424 18 C 5.564375 2.407506 3.567238 5.047040 5.296138 19 C 5.766093 3.570407 2.346286 4.839519 5.068751 20 C 5.092679 4.064396 1.349499 3.786784 4.024852 21 C 2.868184 4.863621 3.271192 2.399818 3.204936 22 C 1.743842 5.001646 4.693303 2.898243 3.850507 23 C 1.714255 5.959256 7.075317 4.494018 5.399678 24 C 2.543381 6.138774 6.690625 4.927726 5.886103 25 C 3.989076 7.167207 7.754830 6.383604 7.345587 26 C 4.701287 8.065760 9.090346 7.343439 8.292142 27 C 6.077432 9.150288 10.142776 8.678917 9.634462 28 C 6.764097 9.429964 10.036836 9.153041 10.117114 29 C 6.301647 8.686137 8.853550 8.413892 9.368668 30 C 4.985233 7.535805 7.631961 7.028698 7.982169 31 C 8.197731 10.693169 11.302268 10.584115 11.548467 32 H 7.360165 6.738851 5.279055 4.630365 3.695598 33 H 7.417535 7.311996 2.681656 4.964220 4.653023 34 H 2.934848 2.588892 4.472314 2.436835 2.758658 35 H 6.173374 2.683118 4.499247 6.012229 6.312863 36 H 3.746029 5.608854 3.088046 3.329357 4.065824 37 H 2.444979 6.542021 8.104420 5.261912 6.109639 38 H 4.422632 8.091703 9.417733 7.191965 8.108476 39 H 6.775681 9.925123 11.156934 9.470575 10.413584 40 H 7.129394 9.154708 9.004803 9.037164 9.974843 41 H 4.921700 7.098969 6.709297 6.585193 7.511234 42 H 5.273814 6.513180 2.260238 3.356489 3.552823 43 H 4.718874 6.960422 3.799046 2.588045 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616555 6.142316 0.000000 10 N 15.685355 14.231593 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418375 12 C 1.321871 2.198724 1.341240 7.191558 14.597071 13 C 3.609427 2.431935 1.454778 4.897538 12.343180 14 C 4.488325 2.867606 2.438336 3.775517 11.377346 15 C 4.920702 3.702444 3.267601 3.605454 10.987172 16 C 5.561558 4.195168 4.197732 4.017253 11.127031 17 C 6.137022 5.131212 5.121689 4.814055 11.366330 18 C 6.382979 5.788925 5.479122 5.081113 11.230659 19 C 5.594181 5.257305 4.679320 5.042612 11.460163 20 C 4.696083 4.176215 3.468324 4.537818 11.505023 21 C 5.778297 4.326977 3.755864 2.409768 9.955302 22 C 7.086853 5.391576 5.042476 1.300380 8.874982 23 C 9.194617 7.252161 7.177536 2.308080 7.765984 24 C 9.303398 7.563166 7.249568 1.377761 6.863454 25 C 10.631009 8.975583 8.576607 2.459708 5.388456 26 C 11.808603 10.034609 9.740168 3.741300 4.831502 27 C 13.043616 11.336927 10.975920 4.879895 3.508956 28 C 13.217000 11.684066 11.179749 5.072738 2.596025 29 C 12.186423 10.799155 10.191797 4.226260 3.509489 30 C 10.858122 9.424805 8.850827 2.840423 4.833001 31 C 14.578863 13.092916 12.552497 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570245 16.176776 33 H 2.152620 3.226325 2.129031 7.332854 14.510756 34 H 5.896215 4.207659 4.476578 4.108942 11.209519 35 H 7.424185 6.873126 6.558875 5.486144 10.942511 36 H 6.020605 4.873110 4.030343 2.567512 9.719340 37 H 10.054171 8.029583 8.069866 3.351358 7.730145 38 H 11.848018 9.945582 9.786087 4.095851 5.635114 39 H 13.955092 12.176425 11.879941 5.845411 3.488081 40 H 12.507342 11.277440 10.570511 4.860659 3.489044 41 H 10.080357 8.798056 8.124225 2.466761 5.651413 42 H 3.931694 3.305277 2.069824 4.942957 12.127864 43 H 4.146697 2.794010 2.086120 5.117246 12.439605 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060382 3.622117 1.516442 0.000000 15 C 4.639585 4.124006 2.681372 1.558979 0.000000 16 C 5.038924 5.058937 3.891799 2.586688 1.482521 17 C 5.741059 5.744818 4.982675 3.820428 2.455131 18 C 6.290694 5.863797 5.295754 4.364615 2.818144 19 C 5.728215 4.914953 4.479237 3.863549 2.420393 20 C 4.797756 3.855403 3.152172 2.664904 1.472724 21 C 5.476495 4.791351 2.596610 1.470540 1.576499 22 C 6.613600 6.176334 3.880154 2.616507 2.672594 23 C 8.507805 8.406011 6.081574 4.784516 4.870059 24 C 8.800161 8.378478 6.033406 4.829404 4.727095 25 C 10.200040 9.648554 7.311292 6.184449 5.969980 26 C 11.284428 10.870037 8.489017 7.328778 7.190624 27 C 12.577291 12.062448 9.693905 8.580508 8.369452 28 C 12.886576 12.165956 9.871605 8.846078 8.513303 29 C 11.959496 11.097358 8.888213 7.934188 7.521158 30 C 10.593847 9.792716 7.559968 6.563192 6.186594 31 C 14.286218 13.505085 11.233798 10.244270 9.875956 32 H 1.080321 3.136817 4.463654 4.876405 5.404414 33 H 3.152183 1.080358 2.873084 4.069460 4.440976 34 H 5.143186 5.496503 4.171192 2.767089 2.224958 35 H 7.355666 6.912067 6.324330 5.354476 3.798217 36 H 5.945233 4.882840 2.758698 2.182529 2.210378 37 H 9.280291 9.329207 7.024290 5.723889 5.842382 38 H 11.211072 10.983569 8.586133 7.380698 7.361903 39 H 13.430252 13.002572 10.608942 9.474842 9.309580 40 H 12.390262 11.378766 9.275649 8.418256 7.923443 41 H 9.917764 8.981321 6.849015 5.938954 5.478841 42 H 4.144756 2.665352 1.087123 2.177080 2.908140 43 H 3.900252 3.168010 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366590 1.344980 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636091 3.732626 4.058228 3.631791 2.650238 22 C 3.090793 4.137314 4.655357 4.585752 3.876529 23 C 4.717301 5.573240 6.314635 6.618033 6.136128 24 C 4.828343 5.572114 6.005365 6.185087 5.775186 25 C 6.087103 6.657011 6.902161 7.105834 6.843740 26 C 7.162860 7.720465 8.079638 8.393215 8.150236 27 C 8.370642 8.825250 9.051604 9.365658 9.214140 28 C 8.646588 9.002949 9.003508 9.226741 9.159909 29 C 7.790577 8.121008 7.973783 8.082287 8.028710 30 C 6.477349 6.906815 6.855323 6.938443 6.787328 31 C 10.013393 10.298311 10.215738 10.443240 10.444322 32 H 5.561188 6.184722 6.860850 6.453664 5.634471 33 H 5.549159 6.153414 6.028671 4.910529 3.897414 34 H 1.082964 2.109905 3.401139 3.837987 3.432855 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388273 4.375731 3.700083 2.727557 37 H 5.537135 6.335495 7.166597 7.576997 7.139972 38 H 7.215520 7.847082 8.389538 8.767486 8.461535 39 H 9.234933 9.690607 9.989163 10.361330 10.210504 40 H 8.286186 8.528803 8.200470 8.226084 8.248219 41 H 5.925161 6.329714 6.127262 6.074092 5.923732 42 H 4.313665 5.252705 5.269971 4.253006 2.952576 43 H 4.671886 5.866793 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098634 4.722053 3.021735 2.507080 1.401264 27 C 7.283862 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207206 4.267449 2.792432 29 C 6.489401 5.518431 4.953964 3.764837 2.422049 30 C 5.127723 4.132240 3.772895 2.485695 1.400650 31 C 8.831538 7.726903 6.621073 5.705512 4.230508 32 H 6.302923 7.329212 9.053116 9.467227 10.897093 33 H 5.004380 6.455929 8.790447 8.600212 9.774270 34 H 2.961719 3.061178 4.264145 4.677276 6.023756 35 H 4.871054 5.274411 6.687660 6.291449 7.003176 36 H 1.085495 2.131791 4.486834 3.912323 4.945768 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293845 4.840725 2.721575 2.734505 2.162378 39 H 8.228644 6.868904 5.067112 4.654258 3.406319 40 H 6.951825 6.156562 5.897189 4.634958 3.406515 41 H 4.471686 3.734283 4.039991 2.676527 2.147024 42 H 2.751395 4.143531 6.477889 6.199789 7.344965 43 H 3.084930 4.113280 6.090408 6.132865 7.408643 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455694 3.722907 32 H 11.919754 13.240226 13.622341 12.748774 11.372903 33 H 11.053147 12.175987 12.160686 11.019275 9.770203 34 H 6.953200 8.232104 8.680481 7.968006 6.638332 35 H 8.128442 8.984296 8.856067 7.845349 6.853587 36 H 6.264983 7.329792 7.313121 6.227924 4.937231 37 H 2.911320 4.245369 5.282065 5.311284 4.313313 38 H 1.084556 2.133318 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604391 9.719739 9.744408 8.660252 7.392386 43 H 8.499663 9.715725 9.968797 9.065221 7.750992 31 32 33 34 35 31 C 0.000000 32 H 15.035612 0.000000 33 H 13.451331 4.168234 0.000000 34 H 10.077238 5.535128 6.123595 0.000000 35 H 9.982357 7.894458 7.019758 4.186019 0.000000 36 H 8.632462 6.869214 4.860575 3.972650 5.117556 37 H 6.624295 9.746872 9.768085 4.956045 7.481311 38 H 4.586826 11.772940 11.264014 6.845266 8.501735 39 H 2.673777 14.053725 13.154563 9.015616 9.904627 40 H 2.673985 13.224177 11.203529 8.584164 8.006936 41 H 4.600515 10.744660 8.888634 6.237869 6.164595 42 H 11.052892 5.194037 2.567933 4.798251 6.240313 43 H 11.330584 4.807524 3.518184 4.757832 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560005 0.000000 38 H 6.614246 2.249139 0.000000 39 H 8.328846 4.697404 2.460372 0.000000 40 H 6.550582 6.333416 4.958905 4.301268 0.000000 41 H 4.134814 4.787088 4.295933 4.958190 2.483075 42 H 2.486737 7.484862 8.832347 10.686572 8.928396 43 H 3.237850 6.969144 8.527065 10.583020 9.506591 41 42 43 41 H 0.000000 42 H 6.577329 0.000000 43 H 7.126963 1.780559 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): 0.3272168 0.0637437 0.0618389 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 2865.8975049825 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000012 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3059. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2666 2025. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2879 1787. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000031 -0.000000093 -0.000001057 2 9 -0.000000218 0.000001440 0.000000326 3 9 -0.000000280 0.000001276 0.000000925 4 8 -0.000000156 0.000000824 -0.000000896 5 1 -0.000000226 0.000001383 -0.000001064 6 7 -0.000000298 0.000002650 -0.000000181 7 7 -0.000000291 0.000002076 -0.000000758 8 7 -0.000000159 0.000001673 -0.000000696 9 7 0.000000021 -0.000000716 -0.000000051 10 7 0.000000468 -0.000003929 0.000000991 11 6 -0.000000265 0.000002639 -0.000000799 12 6 -0.000000273 0.000002182 0.000000160 13 6 -0.000000155 0.000001039 -0.000000288 14 6 -0.000000064 0.000000901 -0.000000325 15 6 -0.000000143 0.000001006 0.000000238 16 6 -0.000000125 0.000001064 -0.000000021 17 6 -0.000000055 0.000001499 0.000000438 18 6 -0.000000192 0.000001236 0.000001096 19 6 -0.000000058 0.000001074 0.000001264 20 6 0.000000152 0.000001352 0.000000709 21 6 -0.000000032 0.000000217 0.000000076 22 6 0.000000029 -0.000000242 -0.000000394 23 6 0.000000010 -0.000000857 -0.000000795 24 6 0.000000179 -0.000001162 -0.000000398 25 6 0.000000186 -0.000001664 -0.000000082 26 6 0.000000234 -0.000002183 -0.000000291 27 6 0.000000301 -0.000002658 -0.000000114 28 6 0.000000331 -0.000002914 0.000000476 29 6 0.000000273 -0.000002451 0.000000885 30 6 0.000000186 -0.000001834 0.000000527 31 6 0.000000455 -0.000003441 0.000000621 32 1 -0.000000399 0.000002972 -0.000001020 33 1 -0.000000209 0.000001936 0.000000334 34 1 -0.000000150 0.000001010 -0.000000448 35 1 -0.000000031 0.000001159 0.000001483 36 1 0.000000010 0.000000046 0.000000232 37 1 0.000000047 -0.000001108 -0.000001254 38 1 0.000000198 -0.000002090 -0.000000878 39 1 0.000000343 -0.000003062 -0.000000425 40 1 0.000000330 -0.000002531 0.000001263 41 1 0.000000202 -0.000001509 0.000000818 42 1 -0.000000063 0.000000936 0.000000083 43 1 -0.000000146 0.000000852 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003929 RMS 0.000001147 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 0.000000043 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 218 DE= -7.73D-12 DEPred=-2.58D-11 R= 3.00D-01 Trust test= 3.00D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.73051275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.33735 0.66265 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 -0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 0.00000 2.74913 R13 2.45736 -0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 -0.00000 0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R18 2.86566 0.00000 -0.00000 0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 0.00000 -0.00000 2.06623 R21 2.94604 -0.00000 -0.00000 0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 -0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 -0.00000 0.00000 2.80156 R24 2.78305 -0.00000 0.00000 -0.00000 0.00000 2.78305 R25 2.97915 0.00000 -0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 0.00000 -0.00000 0.00000 2.04651 R28 2.74759 -0.00000 -0.00000 0.00000 -0.00000 2.74759 R29 2.54164 0.00000 -0.00000 0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 0.00000 -0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 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0.00695 -0.00000 0.00000 -0.00000 0.00000 0.00695 D92 -3.12607 0.00000 0.00001 0.00000 0.00001 -3.12607 D93 3.13518 -0.00000 -0.00000 0.00000 -0.00000 3.13518 D94 -0.00504 0.00000 -0.00000 0.00000 -0.00000 -0.00504 D95 -0.00548 -0.00000 -0.00000 0.00000 -0.00000 -0.00548 D96 3.13749 -0.00000 -0.00000 0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 -0.00000 0.00000 -0.00000 -0.00358 D98 -3.14099 0.00000 -0.00000 0.00000 0.00000 -3.14099 D99 3.12956 -0.00000 -0.00000 -0.00000 -0.00000 3.12956 D100 -0.00785 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14059 D103 3.13611 -0.00000 -0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 -0.00000 -0.00000 0.00000 -0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 -0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 0.00000 0.00000 -0.00000 0.00000 0.00061 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 0.000028 0.000004 NO Predicted change in Energy=-1.685191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618131 5.312586 7.284432 2 9 0 -1.113999 7.942129 3.832628 3 9 0 3.890595 9.618383 3.870328 4 8 0 3.106223 5.627730 4.901540 5 1 0 3.255440 5.388008 3.965261 6 7 0 5.272905 7.439833 0.955620 7 7 0 4.363245 6.039332 2.465096 8 7 0 4.956401 7.080646 3.087587 9 7 0 2.048751 7.544106 8.478211 10 7 0 -0.372942 9.400901 15.457655 11 6 0 4.576200 6.301033 1.187998 12 6 0 5.490154 7.904709 2.173830 13 6 0 4.935429 7.172739 4.539296 14 6 0 3.532499 6.929900 5.061229 15 6 0 2.417085 8.010126 4.922024 16 6 0 1.059373 7.519468 4.584770 17 6 0 0.115832 8.375079 4.148259 18 6 0 0.349403 9.805988 4.257564 19 6 0 1.638407 10.186031 4.202720 20 6 0 2.662347 9.349265 4.360358 21 6 0 3.065470 7.582004 6.293759 22 6 0 2.282570 6.923118 7.359868 23 6 0 0.985118 5.532052 8.862342 24 6 0 1.313421 6.768397 9.347573 25 6 0 0.950696 7.317983 10.667573 26 6 0 0.329363 6.523594 11.640420 27 6 0 -0.014663 7.054610 12.873216 28 6 0 0.265963 8.398119 13.149935 29 6 0 0.891192 9.200911 12.189861 30 6 0 1.229507 8.659363 10.958747 31 6 0 -0.087945 8.953646 14.428293 32 1 0 4.216058 5.648215 0.406193 33 1 0 6.011135 8.812959 2.439975 34 1 0 0.827466 6.468512 4.705282 35 1 0 -0.477386 10.443502 4.565416 36 1 0 3.693270 8.374092 6.689693 37 1 0 0.411236 4.748235 9.334514 38 1 0 0.117366 5.478758 11.441326 39 1 0 -0.494735 6.436558 13.623386 40 1 0 1.106741 10.240147 12.411406 41 1 0 1.713420 9.271413 10.207056 42 1 0 5.320190 8.149261 4.822491 43 1 0 5.578066 6.392562 4.956268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127766 0.000000 3 F 5.946435 5.277993 0.000000 4 O 2.826996 4.930445 4.195706 0.000000 5 H 3.701806 5.062916 4.278844 0.977932 0.000000 6 N 7.611597 7.022964 3.892607 4.852681 4.163903 7 N 5.593730 5.957431 3.873975 2.772324 1.975336 8 N 5.646555 6.176325 2.861596 2.970614 2.555113 9 N 2.567143 5.634079 5.378438 4.193247 5.145054 10 N 9.353089 11.739610 12.348733 11.737674 12.702110 11 C 6.847898 6.485802 4.320851 4.050255 3.207992 12 C 6.915917 6.809394 2.893678 4.278804 3.812736 13 C 4.690459 6.138967 2.742330 2.421625 2.517369 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673693 3.695938 2.421526 2.480150 2.914402 16 C 3.531389 2.338355 3.596066 2.805104 3.122439 17 C 4.633719 1.341475 3.983953 4.130109 4.337421 18 C 5.564375 2.407507 3.567238 5.047039 5.296135 19 C 5.766093 3.570407 2.346286 4.839519 5.068748 20 C 5.092678 4.064396 1.349499 3.786783 4.024851 21 C 2.868184 4.863622 3.271191 2.399817 3.204936 22 C 1.743842 5.001649 4.693302 2.898243 3.850506 23 C 1.714255 5.959261 7.075316 4.494018 5.399677 24 C 2.543381 6.138781 6.690625 4.927725 5.886102 25 C 3.989076 7.167217 7.754830 6.383603 7.345586 26 C 4.701287 8.065802 9.090348 7.343435 8.292138 27 C 6.077431 9.150326 10.142779 8.678913 9.634459 28 C 6.764096 9.429975 10.036838 9.153040 10.117113 29 C 6.301646 8.686119 8.853549 8.413894 9.368668 30 C 4.985232 7.535783 7.631959 7.028700 7.982169 31 C 8.197730 10.693179 11.302269 10.584114 11.548466 32 H 7.360166 6.738843 5.279052 4.630367 3.695599 33 H 7.417537 7.312001 2.681661 4.964222 4.653025 34 H 2.934848 2.588892 4.472314 2.436834 2.758655 35 H 6.173374 2.683118 4.499247 6.012229 6.312860 36 H 3.746029 5.608854 3.088044 3.329357 4.065824 37 H 2.444980 6.542022 8.104419 5.261913 6.109639 38 H 4.422632 8.091770 9.417736 7.191958 8.108470 39 H 6.775681 9.925179 11.156938 9.470570 10.413580 40 H 7.129392 9.154671 9.004801 9.037168 9.974845 41 H 4.921699 7.098917 6.709292 6.585198 7.511236 42 H 5.273815 6.513181 2.260238 3.356489 3.552824 43 H 4.718874 6.960421 3.799046 2.588044 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616554 6.142316 0.000000 10 N 15.685356 14.231592 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418376 12 C 1.321871 2.198724 1.341240 7.191558 14.597072 13 C 3.609427 2.431936 1.454778 4.897538 12.343179 14 C 4.488326 2.867605 2.438336 3.775516 11.377346 15 C 4.920702 3.702441 3.267601 3.605455 10.987175 16 C 5.561558 4.195163 4.197731 4.017257 11.127036 17 C 6.137021 5.131205 5.121687 4.814060 11.366339 18 C 6.382977 5.788918 5.479121 5.081117 11.230669 19 C 5.594179 5.257299 4.679318 5.042615 11.460170 20 C 4.696082 4.176210 3.468323 4.537820 11.505027 21 C 5.778297 4.326976 3.755864 2.409768 9.955303 22 C 7.086854 5.391575 5.042476 1.300380 8.874982 23 C 9.194618 7.252161 7.177536 2.308080 7.765982 24 C 9.303398 7.563165 7.249567 1.377761 6.863454 25 C 10.631010 8.975582 8.576607 2.459708 5.388456 26 C 11.808601 10.034605 9.740161 3.741298 4.831502 27 C 13.043614 11.336924 10.975914 4.879893 3.508956 28 C 13.217000 11.684065 11.179748 5.072738 2.596025 29 C 12.186426 10.799157 10.191802 4.226262 3.509489 30 C 10.858125 9.424807 8.850833 2.840426 4.833000 31 C 14.578864 13.092915 12.552497 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176776 33 H 2.152620 3.226325 2.129031 7.332855 14.510758 34 H 5.896215 4.207655 4.476577 4.108945 11.209523 35 H 7.424184 6.873119 6.558873 5.486149 10.942522 36 H 6.020605 4.873109 4.030343 2.567512 9.719341 37 H 10.054173 8.029584 8.069867 3.351358 7.730142 38 H 11.848013 9.945574 9.786074 4.095846 5.635114 39 H 13.955089 12.176420 11.879932 5.845409 3.488081 40 H 12.507346 11.277444 10.570521 4.860662 3.489044 41 H 10.080362 8.798060 8.124236 2.466767 5.651412 42 H 3.931694 3.305277 2.069824 4.942957 12.127864 43 H 4.146696 2.794011 2.086120 5.117245 12.439603 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639583 4.124008 2.681372 1.558979 0.000000 16 C 5.038920 5.058939 3.891799 2.586688 1.482521 17 C 5.741053 5.744819 4.982675 3.820428 2.455131 18 C 6.290688 5.863798 5.295754 4.364615 2.818144 19 C 5.728210 4.914955 4.479237 3.863549 2.420392 20 C 4.797752 3.855404 3.152172 2.664904 1.472724 21 C 5.476494 4.791351 2.596611 1.470540 1.576499 22 C 6.613600 6.176334 3.880154 2.616507 2.672594 23 C 8.507806 8.406012 6.081574 4.784516 4.870060 24 C 8.800161 8.378478 6.033404 4.829404 4.727097 25 C 10.200040 9.648554 7.311291 6.184449 5.969982 26 C 11.284427 10.870031 8.489005 7.328774 7.190633 27 C 12.577290 12.062444 9.693894 8.580504 8.369460 28 C 12.886576 12.165957 9.871604 8.846078 8.513306 29 C 11.959497 11.097363 8.888221 7.934191 7.521154 30 C 10.593848 9.792721 7.559978 6.563196 6.186588 31 C 14.286218 13.505086 11.233797 10.244270 9.875959 32 H 1.080321 3.136817 4.463654 4.876405 5.404411 33 H 3.152183 1.080358 2.873084 4.069461 4.440980 34 H 5.143184 5.496505 4.171192 2.767089 2.224958 35 H 7.355660 6.912068 6.324329 5.354476 3.798217 36 H 5.945232 4.882840 2.758698 2.182529 2.210378 37 H 9.280293 9.329209 7.024291 5.723890 5.842382 38 H 11.211069 10.983559 8.586112 7.380690 7.361917 39 H 13.430250 13.002565 10.608927 9.474837 9.309592 40 H 12.390264 11.378776 9.275664 8.418262 7.923435 41 H 9.917766 8.981332 6.849035 5.938962 5.478827 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900253 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058228 3.631791 2.650238 22 C 3.090795 4.137316 4.655359 4.585752 3.876529 23 C 4.717304 5.573244 6.314638 6.618035 6.136129 24 C 4.828347 5.572120 6.005371 6.185091 5.775188 25 C 6.087109 6.657020 6.902169 7.105840 6.843743 26 C 7.162882 7.720498 8.079671 8.393237 8.150248 27 C 8.370662 8.825279 9.051635 9.365679 9.214151 28 C 8.646593 9.002958 9.003517 9.226748 9.159912 29 C 7.790567 8.120994 7.973769 8.082277 8.028705 30 C 6.477337 6.906797 6.855304 6.938430 6.787322 31 C 10.013399 10.298319 10.215748 10.443247 10.444326 32 H 5.561183 6.184714 6.860842 6.453656 5.634466 33 H 5.549163 6.153419 6.028677 4.910534 3.897419 34 H 1.082964 2.109905 3.401139 3.837987 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375731 3.700083 2.727557 37 H 5.537136 6.335496 7.166597 7.576997 7.139973 38 H 7.215554 7.847134 8.389589 8.767519 8.461551 39 H 9.234961 9.690650 9.989206 10.361360 10.210519 40 H 8.286167 8.528773 8.200438 8.226063 8.248209 41 H 5.925132 6.329670 6.127216 6.074060 5.923715 42 H 4.313666 5.252706 5.269973 4.253007 2.952577 43 H 4.671885 5.866792 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098631 4.722051 3.021736 2.507079 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127726 4.132242 3.772893 2.485695 1.400650 31 C 8.831539 7.726903 6.621071 5.705511 4.230507 32 H 6.302922 7.329212 9.053117 9.467227 10.897092 33 H 5.004382 6.455930 8.790449 8.600213 9.774270 34 H 2.961720 3.061180 4.264148 4.677280 6.023761 35 H 4.871054 5.274412 6.687663 6.291456 7.003186 36 H 1.085495 2.131791 4.486834 3.912322 4.945767 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293838 4.840721 2.721579 2.734504 2.162378 39 H 8.228641 6.868902 5.067113 4.654258 3.406319 40 H 6.951830 6.156564 5.897186 4.634957 3.406515 41 H 4.471693 3.734287 4.039988 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199787 7.344964 43 H 3.084930 4.113280 6.090407 6.132863 7.408641 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919754 13.240227 13.622341 12.748773 11.372902 33 H 11.053141 12.175982 12.160688 11.019283 9.770211 34 H 6.953221 8.232123 8.680485 7.967997 6.638320 35 H 8.128482 8.984334 8.856078 7.845329 6.853563 36 H 6.264976 7.329786 7.313121 6.227931 4.937240 37 H 2.911324 4.245370 5.282063 5.311279 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604378 9.719727 9.744407 8.660262 7.392397 43 H 8.499644 9.715708 9.968795 9.065234 7.751007 31 32 33 34 35 31 C 0.000000 32 H 15.035611 0.000000 33 H 13.451332 4.168234 0.000000 34 H 10.077243 5.535124 6.123599 0.000000 35 H 9.982369 7.894449 7.019763 4.186019 0.000000 36 H 8.632463 6.869212 4.860576 3.972650 5.117556 37 H 6.624292 9.746874 9.768086 4.956046 7.481311 38 H 4.586826 11.772941 11.264001 6.845301 8.501797 39 H 2.673777 14.053726 13.154554 9.015643 9.904682 40 H 2.673985 13.224175 11.203543 8.584146 8.006895 41 H 4.600515 10.744658 8.888649 6.237843 6.164538 42 H 11.052892 5.194037 2.567933 4.798252 6.240314 43 H 11.330582 4.807525 3.518181 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614232 2.249150 0.000000 39 H 8.328837 4.697407 2.460373 0.000000 40 H 6.550595 6.333410 4.958905 4.301268 0.000000 41 H 4.134832 4.787081 4.295933 4.958191 2.483075 42 H 2.486737 7.484862 8.832324 10.686555 8.928415 43 H 3.237851 6.969145 8.527030 10.582994 9.506615 41 42 43 41 H 0.000000 42 H 6.577352 0.000000 43 H 7.126994 1.780559 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): 0.3272168 0.0637437 0.0618389 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 2865.8974590486 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000036 0.000026 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1957 67. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1794 1302. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000006 -0.000000139 -0.000001038 2 9 -0.000000204 0.000001469 0.000000325 3 9 -0.000000124 0.000001349 0.000000855 4 8 -0.000000146 0.000000865 -0.000000909 5 1 -0.000000209 0.000001357 -0.000001082 6 7 -0.000000336 0.000002645 -0.000000301 7 7 -0.000000249 0.000002037 -0.000000799 8 7 -0.000000233 0.000001625 -0.000000447 9 7 0.000000077 -0.000000688 -0.000000025 10 7 0.000000481 -0.000003921 0.000000987 11 6 -0.000000271 0.000002683 -0.000000751 12 6 -0.000000247 0.000002161 0.000000054 13 6 -0.000000143 0.000001054 -0.000000299 14 6 -0.000000074 0.000000891 -0.000000374 15 6 -0.000000176 0.000000906 0.000000223 16 6 -0.000000105 0.000001096 0.000000008 17 6 -0.000000021 0.000001404 0.000000471 18 6 -0.000000137 0.000001278 0.000001120 19 6 -0.000000170 0.000001215 0.000001236 20 6 0.000000024 0.000001204 0.000000791 21 6 -0.000000022 0.000000250 -0.000000038 22 6 -0.000000007 -0.000000241 -0.000000336 23 6 0.000000036 -0.000000933 -0.000000856 24 6 0.000000139 -0.000001109 -0.000000393 25 6 0.000000169 -0.000001708 -0.000000049 26 6 0.000000212 -0.000002192 -0.000000347 27 6 0.000000291 -0.000002690 -0.000000135 28 6 0.000000335 -0.000002838 0.000000511 29 6 0.000000286 -0.000002443 0.000000890 30 6 0.000000227 -0.000001825 0.000000540 31 6 0.000000442 -0.000003472 0.000000631 32 1 -0.000000376 0.000002979 -0.000000996 33 1 -0.000000198 0.000001996 0.000000361 34 1 -0.000000143 0.000001058 -0.000000450 35 1 -0.000000034 0.000001140 0.000001463 36 1 0.000000014 0.000000055 0.000000268 37 1 0.000000059 -0.000001094 -0.000001245 38 1 0.000000177 -0.000002056 -0.000000881 39 1 0.000000313 -0.000003060 -0.000000417 40 1 0.000000353 -0.000002546 0.000001276 41 1 0.000000222 -0.000001518 0.000000810 42 1 -0.000000088 0.000000904 0.000000081 43 1 -0.000000140 0.000000851 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003921 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000022 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 219 DE= -3.64D-12 DEPred=-1.69D-11 R= 2.16D-01 Trust test= 2.16D-01 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-5.73240254D-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: 0.66122 0.33878 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 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-0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.773604D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618143 5.312582 7.284436 2 9 0 -1.114000 7.942122 3.832635 3 9 0 3.890591 9.618383 3.870325 4 8 0 3.106227 5.627729 4.901541 5 1 0 3.255441 5.388008 3.965261 6 7 0 5.272902 7.439836 0.955617 7 7 0 4.363242 6.039336 2.465094 8 7 0 4.956400 7.080649 3.087585 9 7 0 2.048752 7.544106 8.478211 10 7 0 -0.372948 9.400905 15.457651 11 6 0 4.576196 6.301037 1.187996 12 6 0 5.490152 7.904711 2.173827 13 6 0 4.935430 7.172741 4.539294 14 6 0 3.532502 6.929900 5.061229 15 6 0 2.417085 8.010125 4.922026 16 6 0 1.059374 7.519464 4.584774 17 6 0 0.115831 8.375074 4.148264 18 6 0 0.349400 9.805984 4.257568 19 6 0 1.638403 10.186028 4.202722 20 6 0 2.662345 9.349264 4.360359 21 6 0 3.065473 7.582004 6.293760 22 6 0 2.282575 6.923117 7.359870 23 6 0 0.985128 5.532048 8.862345 24 6 0 1.313425 6.768396 9.347574 25 6 0 0.950696 7.317983 10.667572 26 6 0 0.329348 6.523599 11.640414 27 6 0 -0.014679 7.054615 12.873209 28 6 0 0.265960 8.398121 13.149932 29 6 0 0.891203 9.200908 12.189864 30 6 0 1.229520 8.659360 10.958752 31 6 0 -0.087950 8.953649 14.428290 32 1 0 4.216052 5.648220 0.406191 33 1 0 6.011135 8.812960 2.439972 34 1 0 0.827469 6.468508 4.705287 35 1 0 -0.477389 10.443497 4.565422 36 1 0 3.693273 8.374092 6.689693 37 1 0 0.411249 4.748229 9.334519 38 1 0 0.117340 5.478766 11.441316 39 1 0 -0.494763 6.436568 13.623374 40 1 0 1.106763 10.240141 12.411413 41 1 0 1.713444 9.271406 10.207065 42 1 0 5.320190 8.149264 4.822487 43 1 0 5.578069 6.392565 4.956265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127769 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701805 5.062914 4.278843 0.977932 0.000000 6 N 7.611598 7.022965 3.892605 4.852682 4.163905 7 N 5.593729 5.957428 3.873971 2.772324 1.975336 8 N 5.646555 6.176325 2.861595 2.970614 2.555114 9 N 2.567143 5.634074 5.378439 4.193247 5.145053 10 N 9.353089 11.739600 12.348732 11.737674 12.702109 11 C 6.847898 6.485801 4.320848 4.050256 3.207993 12 C 6.915918 6.809396 2.893678 4.278805 3.812737 13 C 4.690458 6.138967 2.742330 2.421625 2.517370 14 C 3.350095 4.911620 2.962164 1.379442 1.911894 15 C 3.673694 3.695939 2.421526 2.480150 2.914402 16 C 3.531391 2.338355 3.596066 2.805104 3.122437 17 C 4.633722 1.341475 3.983952 4.130109 4.337419 18 C 5.564378 2.407507 3.567238 5.047039 5.296133 19 C 5.766094 3.570406 2.346286 4.839518 5.068746 20 C 5.092680 4.064397 1.349499 3.786784 4.024850 21 C 2.868184 4.863622 3.271192 2.399817 3.204936 22 C 1.743842 5.001648 4.693303 2.898243 3.850506 23 C 1.714255 5.959260 7.075317 4.494017 5.399676 24 C 2.543381 6.138776 6.690625 4.927725 5.886102 25 C 3.989076 7.167209 7.754830 6.383603 7.345586 26 C 4.701287 8.065785 9.090348 7.343436 8.292139 27 C 6.077432 9.150309 10.142778 8.678914 9.634459 28 C 6.764096 9.429966 10.036837 9.153041 10.117113 29 C 6.301646 8.686119 8.853549 8.413893 9.368667 30 C 4.985233 7.535785 7.631960 7.028699 7.982168 31 C 8.197730 10.693169 11.302269 10.584114 11.548465 32 H 7.360166 6.738839 5.279048 4.630367 3.695600 33 H 7.417537 7.312005 2.681664 4.964223 4.653026 34 H 2.934849 2.588892 4.472314 2.436835 2.758653 35 H 6.173377 2.683119 4.499247 6.012229 6.312858 36 H 3.746029 5.608855 3.088046 3.329357 4.065824 37 H 2.444979 6.542022 8.104420 5.261912 6.109638 38 H 4.422632 8.091745 9.417735 7.191960 8.108471 39 H 6.775681 9.925156 11.156937 9.470571 10.413580 40 H 7.129393 9.154677 9.004802 9.037166 9.974843 41 H 4.921700 7.098929 6.709294 6.585196 7.511235 42 H 5.273814 6.513181 2.260238 3.356490 3.552825 43 H 4.718872 6.960420 3.799046 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616553 6.142317 0.000000 10 N 15.685356 14.231592 13.667629 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191559 14.597073 13 C 3.609427 2.431936 1.454778 4.897539 12.343181 14 C 4.488327 2.867604 2.438336 3.775517 11.377346 15 C 4.920703 3.702439 3.267601 3.605453 10.987172 16 C 5.561559 4.195161 4.197731 4.017253 11.127031 17 C 6.137022 5.131202 5.121687 4.814056 11.366331 18 C 6.382978 5.788915 5.479120 5.081114 11.230660 19 C 5.594179 5.257295 4.679317 5.042612 11.460165 20 C 4.696082 4.176207 3.468322 4.537818 11.505024 21 C 5.778297 4.326975 3.755865 2.409768 9.955302 22 C 7.086854 5.391575 5.042477 1.300380 8.874982 23 C 9.194619 7.252160 7.177536 2.308080 7.765982 24 C 9.303399 7.563164 7.249568 1.377761 6.863454 25 C 10.631010 8.975582 8.576608 2.459708 5.388456 26 C 11.808603 10.034606 9.740164 3.741299 4.831502 27 C 13.043616 11.336925 10.975917 4.879894 3.508956 28 C 13.217001 11.684065 11.179750 5.072738 2.596025 29 C 12.186425 10.799156 10.191801 4.226261 3.509488 30 C 10.858125 9.424806 8.850832 2.840425 4.833000 31 C 14.578864 13.092915 12.552498 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176774 33 H 2.152620 3.226325 2.129031 7.332857 14.510760 34 H 5.896217 4.207654 4.476577 4.108941 11.209518 35 H 7.424184 6.873116 6.558873 5.486144 10.942512 36 H 6.020605 4.873108 4.030343 2.567513 9.719341 37 H 10.054173 8.029583 8.069867 3.351359 7.730143 38 H 11.848016 9.945576 9.786079 4.095848 5.635114 39 H 13.955091 12.176421 11.879936 5.845410 3.488081 40 H 12.507345 11.277442 10.570519 4.860661 3.489044 41 H 10.080361 8.798058 8.124234 2.466766 5.651412 42 H 3.931693 3.305277 2.069824 4.942958 12.127866 43 H 4.146696 2.794013 2.086120 5.117248 12.439607 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622119 1.516442 0.000000 15 C 4.639583 4.124009 2.681372 1.558979 0.000000 16 C 5.038920 5.058941 3.891799 2.586688 1.482521 17 C 5.741051 5.744821 4.982674 3.820428 2.455131 18 C 6.290686 5.863800 5.295754 4.364615 2.818145 19 C 5.728207 4.914956 4.479237 3.863548 2.420392 20 C 4.797750 3.855405 3.152172 2.664904 1.472724 21 C 5.476494 4.791352 2.596611 1.470540 1.576498 22 C 6.613600 6.176335 3.880155 2.616507 2.672594 23 C 8.507806 8.406013 6.081574 4.784516 4.870059 24 C 8.800160 8.378479 6.033405 4.829404 4.727095 25 C 10.200039 9.648555 7.311293 6.184449 5.969979 26 C 11.284428 10.870034 8.489010 7.328776 7.190629 27 C 12.577290 12.062446 9.693899 8.580506 8.369455 28 C 12.886576 12.165958 9.871606 8.846078 8.513303 29 C 11.959496 11.097363 8.888220 7.934190 7.521153 30 C 10.593847 9.792721 7.559976 6.563195 6.186588 31 C 14.286218 13.505087 11.233799 10.244270 9.875955 32 H 1.080321 3.136817 4.463654 4.876405 5.404410 33 H 3.152182 1.080358 2.873084 4.069462 4.440983 34 H 5.143184 5.496507 4.171192 2.767089 2.224958 35 H 7.355658 6.912070 6.324329 5.354476 3.798217 36 H 5.945232 4.882841 2.758698 2.182529 2.210378 37 H 9.280293 9.329209 7.024290 5.723889 5.842382 38 H 11.211070 10.983563 8.586120 7.380693 7.361911 39 H 13.430251 13.002568 10.608933 9.474839 9.309586 40 H 12.390262 11.378774 9.275661 8.418260 7.923435 41 H 9.917764 8.981330 6.849030 5.938960 5.478829 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900254 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732627 4.058229 3.631791 2.650238 22 C 3.090794 4.137315 4.655359 4.585752 3.876529 23 C 4.717303 5.573243 6.314638 6.618034 6.136129 24 C 4.828344 5.572116 6.005368 6.185088 5.775187 25 C 6.087104 6.657014 6.902164 7.105836 6.843741 26 C 7.162872 7.720484 8.079658 8.393228 8.150243 27 C 8.370653 8.825266 9.051622 9.365670 9.214146 28 C 8.646587 9.002950 9.003510 9.226743 9.159909 29 C 7.790566 8.120994 7.973769 8.082277 8.028705 30 C 6.477337 6.906799 6.855306 6.938431 6.787322 31 C 10.013393 10.298312 10.215740 10.443241 10.444323 32 H 5.561181 6.184711 6.860838 6.453652 5.634463 33 H 5.549167 6.153423 6.028681 4.910538 3.897423 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700084 2.727557 37 H 5.537136 6.335497 7.166598 7.576997 7.139973 38 H 7.215541 7.847115 8.389571 8.767507 8.461545 39 H 9.234949 9.690632 9.989189 10.361348 10.210513 40 H 8.286169 8.528778 8.200443 8.226066 8.248210 41 H 5.925138 6.329680 6.127226 6.074067 5.923719 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098632 4.722052 3.021736 2.507080 1.401264 27 C 7.283861 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792432 29 C 6.489403 5.518432 4.953962 3.764837 2.422049 30 C 5.127725 4.132241 3.772894 2.485695 1.400650 31 C 8.831539 7.726902 6.621072 5.705511 4.230507 32 H 6.302921 7.329211 9.053116 9.467226 10.897091 33 H 5.004384 6.455932 8.790450 8.600214 9.774272 34 H 2.961719 3.061178 4.264147 4.677276 6.023756 35 H 4.871054 5.274412 6.687663 6.291451 7.003179 36 H 1.085495 2.131791 4.486835 3.912323 4.945768 37 H 4.931673 3.482992 1.080118 2.212502 2.944769 38 H 6.293840 4.840723 2.721577 2.734505 2.162378 39 H 8.228642 6.868903 5.067112 4.654258 3.406319 40 H 6.951828 6.156563 5.897187 4.634958 3.406515 41 H 4.471691 3.734286 4.039989 2.676527 2.147024 42 H 2.751395 4.143531 6.477889 6.199789 7.344966 43 H 3.084930 4.113281 6.090407 6.132865 7.408644 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919754 13.240226 13.622339 12.748771 11.372901 33 H 11.053145 12.175986 12.160690 11.019283 9.770211 34 H 6.953212 8.232113 8.680480 7.967996 6.638320 35 H 8.128465 8.984317 8.856069 7.845329 6.853565 36 H 6.264979 7.329789 7.313122 6.227930 4.937238 37 H 2.911323 4.245369 5.282064 5.311281 4.313310 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604384 9.719733 9.744410 8.660261 7.392396 43 H 8.499652 9.715716 9.968799 9.065233 7.751005 31 32 33 34 35 31 C 0.000000 32 H 15.035610 0.000000 33 H 13.451334 4.168234 0.000000 34 H 10.077237 5.535124 6.123602 0.000000 35 H 9.982358 7.894446 7.019767 4.186019 0.000000 36 H 8.632464 6.869212 4.860577 3.972650 5.117557 37 H 6.624293 9.746873 9.768087 4.956045 7.481312 38 H 4.586826 11.772941 11.264007 6.845287 8.501775 39 H 2.673777 14.053725 13.154559 9.015631 9.904660 40 H 2.673985 13.224174 11.203541 8.584148 8.006901 41 H 4.600515 10.744657 8.888647 6.237848 6.164551 42 H 11.052894 5.194037 2.567932 4.798252 6.240314 43 H 11.330586 4.807527 3.518180 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614237 2.249147 0.000000 39 H 8.328841 4.697406 2.460373 0.000000 40 H 6.550592 6.333412 4.958905 4.301268 0.000000 41 H 4.134828 4.787084 4.295933 4.958191 2.483075 42 H 2.486737 7.484862 8.832332 10.686562 8.928411 43 H 3.237850 6.969144 8.527043 10.583005 9.506611 41 42 43 41 H 0.000000 42 H 6.577347 0.000000 43 H 7.126987 1.780559 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): 0.3272170 0.0637437 0.0618389 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 2865.8975892353 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000017 -0.000011 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1794. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2932 960. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1794. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2488 1745. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000031 -0.000000142 -0.000001045 2 9 -0.000000155 0.000001498 0.000000325 3 9 -0.000000155 0.000001370 0.000000880 4 8 -0.000000140 0.000000888 -0.000000967 5 1 -0.000000205 0.000001347 -0.000001074 6 7 -0.000000305 0.000002712 -0.000000214 7 7 -0.000000253 0.000002001 -0.000000812 8 7 -0.000000217 0.000001734 -0.000000403 9 7 0.000000131 -0.000000750 0.000000025 10 7 0.000000472 -0.000003904 0.000001015 11 6 -0.000000319 0.000002610 -0.000000741 12 6 -0.000000243 0.000002129 -0.000000013 13 6 -0.000000118 0.000001042 -0.000000328 14 6 -0.000000111 0.000000864 -0.000000375 15 6 -0.000000123 0.000000952 0.000000150 16 6 -0.000000093 0.000001090 0.000000043 17 6 -0.000000140 0.000001304 0.000000476 18 6 -0.000000103 0.000001280 0.000001111 19 6 -0.000000000 0.000001239 0.000001249 20 6 -0.000000090 0.000001178 0.000000757 21 6 -0.000000030 0.000000263 -0.000000008 22 6 -0.000000005 -0.000000226 -0.000000363 23 6 0.000000058 -0.000000871 -0.000000881 24 6 0.000000076 -0.000001106 -0.000000337 25 6 0.000000202 -0.000001717 -0.000000084 26 6 0.000000218 -0.000002167 -0.000000376 27 6 0.000000341 -0.000002630 -0.000000091 28 6 0.000000315 -0.000002829 0.000000551 29 6 0.000000236 -0.000002473 0.000000872 30 6 0.000000217 -0.000001841 0.000000557 31 6 0.000000466 -0.000003522 0.000000555 32 1 -0.000000366 0.000002968 -0.000001007 33 1 -0.000000215 0.000001987 0.000000366 34 1 -0.000000140 0.000001057 -0.000000454 35 1 -0.000000077 0.000001160 0.000001463 36 1 0.000000000 0.000000073 0.000000279 37 1 0.000000057 -0.000001092 -0.000001231 38 1 0.000000211 -0.000002079 -0.000000874 39 1 0.000000352 -0.000003072 -0.000000409 40 1 0.000000321 -0.000002538 0.000001260 41 1 0.000000180 -0.000001513 0.000000786 42 1 -0.000000097 0.000000897 0.000000095 43 1 -0.000000122 0.000000830 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003904 RMS 0.000001146 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 0.000000032 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 220 DE= -9.55D-12 DEPred=-2.77D-12 R= 3.44D+00 Trust test= 3.44D+00 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.73637714D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.25012 0.74988 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 0.00000 2.55194 R10 2.49617 0.00000 -0.00000 0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 -0.00000 2.74913 R13 2.45736 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-0.00000 0.00000 0.01647 D91 0.00695 -0.00000 0.00000 0.00000 0.00000 0.00695 D92 -3.12607 0.00000 0.00000 -0.00000 0.00000 -3.12607 D93 3.13518 0.00000 -0.00000 0.00000 -0.00000 3.13518 D94 -0.00504 0.00000 -0.00000 0.00000 -0.00000 -0.00504 D95 -0.00548 -0.00000 -0.00000 0.00000 -0.00000 -0.00548 D96 3.13748 0.00000 -0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 -0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D99 3.12956 -0.00000 -0.00000 -0.00000 -0.00000 3.12956 D100 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D101 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 -0.00000 0.00000 0.00000 -3.14059 D103 3.13611 -0.00000 -0.00000 0.00000 -0.00000 3.13611 D104 -0.00315 -0.00000 -0.00000 0.00000 -0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D110 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.721757D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618134 5.312585 7.284433 2 9 0 -1.113999 7.942127 3.832628 3 9 0 3.890594 9.618383 3.870327 4 8 0 3.106224 5.627730 4.901540 5 1 0 3.255440 5.388008 3.965261 6 7 0 5.272904 7.439834 0.955619 7 7 0 4.363246 6.039333 2.465096 8 7 0 4.956401 7.080647 3.087587 9 7 0 2.048751 7.544106 8.478211 10 7 0 -0.372942 9.400901 15.457655 11 6 0 4.576200 6.301034 1.187998 12 6 0 5.490153 7.904710 2.173829 13 6 0 4.935429 7.172739 4.539296 14 6 0 3.532500 6.929900 5.061229 15 6 0 2.417085 8.010126 4.922025 16 6 0 1.059373 7.519467 4.584771 17 6 0 0.115832 8.375078 4.148259 18 6 0 0.349402 9.805987 4.257563 19 6 0 1.638406 10.186030 4.202720 20 6 0 2.662346 9.349265 4.360358 21 6 0 3.065470 7.582004 6.293759 22 6 0 2.282571 6.923118 7.359868 23 6 0 0.985120 5.532051 8.862343 24 6 0 1.313421 6.768397 9.347573 25 6 0 0.950696 7.317983 10.667573 26 6 0 0.329359 6.523595 11.640419 27 6 0 -0.014667 7.054611 12.873215 28 6 0 0.265963 8.398119 13.149935 29 6 0 0.891195 9.200910 12.189862 30 6 0 1.229511 8.659363 10.958749 31 6 0 -0.087945 8.953646 14.428293 32 1 0 4.216058 5.648216 0.406193 33 1 0 6.011134 8.812960 2.439975 34 1 0 0.827467 6.468511 4.705283 35 1 0 -0.477387 10.443501 4.565416 36 1 0 3.693271 8.374092 6.689693 37 1 0 0.411239 4.748234 9.334515 38 1 0 0.117359 5.478760 11.441323 39 1 0 -0.494742 6.436561 13.623383 40 1 0 1.106748 10.240145 12.411408 41 1 0 1.713426 9.271411 10.207059 42 1 0 5.320190 8.149262 4.822490 43 1 0 5.578066 6.392563 4.956268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127767 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826996 4.930445 4.195706 0.000000 5 H 3.701805 5.062915 4.278844 0.977932 0.000000 6 N 7.611597 7.022963 3.892606 4.852682 4.163904 7 N 5.593730 5.957430 3.873974 2.772325 1.975337 8 N 5.646555 6.176324 2.861596 2.970614 2.555114 9 N 2.567143 5.634079 5.378438 4.193247 5.145053 10 N 9.353089 11.739610 12.348733 11.737673 12.702110 11 C 6.847898 6.485801 4.320851 4.050255 3.207993 12 C 6.915917 6.809393 2.893678 4.278804 3.812736 13 C 4.690459 6.138967 2.742330 2.421625 2.517369 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673693 3.695938 2.421526 2.480150 2.914402 16 C 3.531390 2.338355 3.596066 2.805104 3.122438 17 C 4.633720 1.341475 3.983952 4.130109 4.337420 18 C 5.564376 2.407507 3.567238 5.047039 5.296134 19 C 5.766093 3.570407 2.346286 4.839518 5.068747 20 C 5.092679 4.064397 1.349499 3.786784 4.024850 21 C 2.868184 4.863622 3.271191 2.399817 3.204936 22 C 1.743842 5.001649 4.693302 2.898243 3.850506 23 C 1.714255 5.959261 7.075317 4.494017 5.399677 24 C 2.543381 6.138781 6.690625 4.927725 5.886102 25 C 3.989076 7.167216 7.754830 6.383603 7.345586 26 C 4.701287 8.065799 9.090348 7.343435 8.292138 27 C 6.077431 9.150324 10.142779 8.678913 9.634459 28 C 6.764096 9.429975 10.036838 9.153040 10.117113 29 C 6.301646 8.686121 8.853549 8.413893 9.368668 30 C 4.985232 7.535785 7.631959 7.028700 7.982169 31 C 8.197730 10.693179 11.302269 10.584113 11.548465 32 H 7.360166 6.738842 5.279051 4.630367 3.695600 33 H 7.417536 7.312001 2.681661 4.964222 4.653025 34 H 2.934848 2.588892 4.472314 2.436834 2.758654 35 H 6.173375 2.683119 4.499247 6.012229 6.312859 36 H 3.746029 5.608855 3.088044 3.329357 4.065824 37 H 2.444980 6.542023 8.104419 5.261912 6.109638 38 H 4.422632 8.091765 9.417736 7.191958 8.108470 39 H 6.775681 9.925175 11.156938 9.470570 10.413580 40 H 7.129392 9.154675 9.004801 9.037167 9.974844 41 H 4.921699 7.098922 6.709293 6.585197 7.511236 42 H 5.273815 6.513181 2.260238 3.356490 3.552824 43 H 4.718874 6.960420 3.799045 2.588044 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616554 6.142316 0.000000 10 N 15.685356 14.231592 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191558 14.597071 13 C 3.609427 2.431936 1.454778 4.897538 12.343179 14 C 4.488326 2.867605 2.438336 3.775516 11.377345 15 C 4.920702 3.702441 3.267601 3.605454 10.987174 16 C 5.561558 4.195163 4.197731 4.017256 11.127036 17 C 6.137020 5.131205 5.121687 4.814060 11.366339 18 C 6.382976 5.788918 5.479120 5.081117 11.230669 19 C 5.594178 5.257298 4.679317 5.042615 11.460171 20 C 4.696082 4.176210 3.468322 4.537820 11.505027 21 C 5.778297 4.326976 3.755864 2.409768 9.955302 22 C 7.086854 5.391575 5.042476 1.300380 8.874982 23 C 9.194618 7.252161 7.177536 2.308080 7.765982 24 C 9.303399 7.563165 7.249567 1.377761 6.863454 25 C 10.631010 8.975582 8.576607 2.459708 5.388456 26 C 11.808602 10.034606 9.740162 3.741298 4.831502 27 C 13.043615 11.336924 10.975914 4.879893 3.508956 28 C 13.217000 11.684066 11.179749 5.072738 2.596025 29 C 12.186426 10.799157 10.191802 4.226262 3.509488 30 C 10.858125 9.424808 8.850833 2.840426 4.833000 31 C 14.578864 13.092915 12.552497 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570245 16.176776 33 H 2.152620 3.226325 2.129031 7.332855 14.510758 34 H 5.896215 4.207655 4.476577 4.108944 11.209523 35 H 7.424183 6.873119 6.558873 5.486149 10.942523 36 H 6.020605 4.873109 4.030343 2.567512 9.719341 37 H 10.054173 8.029584 8.069867 3.351359 7.730142 38 H 11.848014 9.945575 9.786075 4.095847 5.635114 39 H 13.955090 12.176420 11.879933 5.845409 3.488081 40 H 12.507346 11.277444 10.570520 4.860662 3.489044 41 H 10.080362 8.798060 8.124236 2.466767 5.651412 42 H 3.931693 3.305277 2.069824 4.942957 12.127864 43 H 4.146696 2.794012 2.086120 5.117246 12.439603 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639583 4.124008 2.681372 1.558979 0.000000 16 C 5.038920 5.058939 3.891799 2.586688 1.482521 17 C 5.741053 5.744818 4.982674 3.820428 2.455131 18 C 6.290688 5.863797 5.295754 4.364615 2.818145 19 C 5.728209 4.914954 4.479237 3.863549 2.420392 20 C 4.797751 3.855404 3.152172 2.664904 1.472724 21 C 5.476495 4.791351 2.596611 1.470540 1.576498 22 C 6.613601 6.176334 3.880154 2.616507 2.672594 23 C 8.507806 8.406012 6.081574 4.784516 4.870060 24 C 8.800161 8.378478 6.033404 4.829404 4.727096 25 C 10.200040 9.648554 7.311291 6.184449 5.969981 26 C 11.284428 10.870032 8.489006 7.328774 7.190632 27 C 12.577290 12.062444 9.693896 8.580505 8.369459 28 C 12.886576 12.165957 9.871605 8.846078 8.513305 29 C 11.959497 11.097363 8.888221 7.934191 7.521154 30 C 10.593848 9.792721 7.559977 6.563196 6.186588 31 C 14.286218 13.505085 11.233797 10.244270 9.875958 32 H 1.080321 3.136817 4.463654 4.876405 5.404411 33 H 3.152183 1.080358 2.873084 4.069461 4.440980 34 H 5.143184 5.496505 4.171192 2.767089 2.224958 35 H 7.355659 6.912067 6.324329 5.354476 3.798217 36 H 5.945232 4.882840 2.758698 2.182529 2.210378 37 H 9.280293 9.329208 7.024291 5.723890 5.842382 38 H 11.211069 10.983560 8.586114 7.380690 7.361915 39 H 13.430250 13.002565 10.608928 9.474837 9.309590 40 H 12.390264 11.378775 9.275663 8.418261 7.923435 41 H 9.917766 8.981331 6.849034 5.938961 5.478828 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900253 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090795 4.137316 4.655359 4.585753 3.876529 23 C 4.717304 5.573244 6.314638 6.618035 6.136129 24 C 4.828347 5.572120 6.005371 6.185091 5.775188 25 C 6.087108 6.657019 6.902169 7.105840 6.843743 26 C 7.162880 7.720495 8.079669 8.393235 8.150247 27 C 8.370660 8.825278 9.051633 9.365677 9.214150 28 C 8.646592 9.002957 9.003517 9.226748 9.159912 29 C 7.790568 8.120996 7.973771 8.082278 8.028706 30 C 6.477338 6.906799 6.855306 6.938432 6.787322 31 C 10.013398 10.298319 10.215748 10.443247 10.444325 32 H 5.561183 6.184713 6.860841 6.453655 5.634466 33 H 5.549163 6.153418 6.028676 4.910534 3.897419 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700084 2.727557 37 H 5.537136 6.335497 7.166598 7.576997 7.139973 38 H 7.215551 7.847130 8.389585 8.767516 8.461550 39 H 9.234959 9.690647 9.989204 10.361358 10.210518 40 H 8.286168 8.528776 8.200442 8.226065 8.248209 41 H 5.925134 6.329674 6.127220 6.074063 5.923716 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098631 4.722051 3.021736 2.507080 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489403 5.518433 4.953961 3.764837 2.422049 30 C 5.127726 4.132241 3.772893 2.485695 1.400650 31 C 8.831539 7.726902 6.621071 5.705511 4.230507 32 H 6.302922 7.329212 9.053117 9.467227 10.897093 33 H 5.004382 6.455930 8.790449 8.600213 9.774270 34 H 2.961720 3.061179 4.264148 4.677279 6.023760 35 H 4.871055 5.274413 6.687664 6.291456 7.003185 36 H 1.085495 2.131791 4.486835 3.912323 4.945767 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293839 4.840721 2.721578 2.734505 2.162378 39 H 8.228641 6.868902 5.067113 4.654258 3.406319 40 H 6.951829 6.156564 5.897186 4.634958 3.406515 41 H 4.471692 3.734287 4.039988 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199788 7.344964 43 H 3.084930 4.113280 6.090407 6.132863 7.408641 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919755 13.240227 13.622341 12.748773 11.372902 33 H 11.053141 12.175983 12.160688 11.019282 9.770211 34 H 6.953219 8.232121 8.680485 7.967998 6.638321 35 H 8.128479 8.984332 8.856078 7.845332 6.853565 36 H 6.264977 7.329787 7.313121 6.227930 4.937239 37 H 2.911324 4.245370 5.282063 5.311279 4.313309 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604380 9.719729 9.744408 8.660262 7.392397 43 H 8.499646 9.715710 9.968795 9.065234 7.751006 31 32 33 34 35 31 C 0.000000 32 H 15.035611 0.000000 33 H 13.451332 4.168234 0.000000 34 H 10.077242 5.535125 6.123599 0.000000 35 H 9.982369 7.894448 7.019763 4.186019 0.000000 36 H 8.632463 6.869212 4.860576 3.972650 5.117557 37 H 6.624293 9.746874 9.768086 4.956046 7.481312 38 H 4.586826 11.772941 11.264002 6.845297 8.501793 39 H 2.673777 14.053727 13.154555 9.015640 9.904678 40 H 2.673985 13.224175 11.203541 8.584147 8.006899 41 H 4.600515 10.744658 8.888648 6.237845 6.164543 42 H 11.052892 5.194037 2.567932 4.798252 6.240314 43 H 11.330583 4.807526 3.518181 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614233 2.249150 0.000000 39 H 8.328838 4.697407 2.460373 0.000000 40 H 6.550594 6.333411 4.958905 4.301268 0.000000 41 H 4.134831 4.787082 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832326 10.686557 8.928414 43 H 3.237850 6.969144 8.527033 10.582997 9.506613 41 42 43 41 H 0.000000 42 H 6.577351 0.000000 43 H 7.126992 1.780559 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): 0.3272168 0.0637437 0.0618389 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 2865.8974711647 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000013 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2000 1947. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2235 2143. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000007 -0.000000164 -0.000001035 2 9 -0.000000152 0.000001494 0.000000340 3 9 -0.000000150 0.000001361 0.000000862 4 8 -0.000000138 0.000000890 -0.000000958 5 1 -0.000000209 0.000001356 -0.000001073 6 7 -0.000000302 0.000002702 -0.000000211 7 7 -0.000000283 0.000002024 -0.000000813 8 7 -0.000000204 0.000001712 -0.000000440 9 7 0.000000052 -0.000000728 -0.000000001 10 7 0.000000469 -0.000003913 0.000000976 11 6 -0.000000321 0.000002620 -0.000000735 12 6 -0.000000225 0.000002129 -0.000000002 13 6 -0.000000121 0.000001040 -0.000000328 14 6 -0.000000111 0.000000838 -0.000000374 15 6 -0.000000099 0.000000939 0.000000187 16 6 -0.000000121 0.000001090 0.000000016 17 6 -0.000000132 0.000001334 0.000000464 18 6 -0.000000104 0.000001280 0.000001120 19 6 -0.000000052 0.000001222 0.000001242 20 6 -0.000000060 0.000001216 0.000000763 21 6 -0.000000032 0.000000263 -0.000000022 22 6 0.000000006 -0.000000227 -0.000000334 23 6 0.000000070 -0.000000859 -0.000000868 24 6 0.000000099 -0.000001111 -0.000000343 25 6 0.000000202 -0.000001711 -0.000000078 26 6 0.000000200 -0.000002148 -0.000000403 27 6 0.000000272 -0.000002727 -0.000000151 28 6 0.000000334 -0.000002866 0.000000468 29 6 0.000000330 -0.000002431 0.000000812 30 6 0.000000252 -0.000001879 0.000000549 31 6 0.000000419 -0.000003437 0.000000760 32 1 -0.000000383 0.000002976 -0.000001009 33 1 -0.000000204 0.000001979 0.000000365 34 1 -0.000000140 0.000001046 -0.000000452 35 1 -0.000000062 0.000001150 0.000001471 36 1 0.000000007 0.000000073 0.000000281 37 1 0.000000066 -0.000001093 -0.000001232 38 1 0.000000170 -0.000002061 -0.000000884 39 1 0.000000299 -0.000003057 -0.000000409 40 1 0.000000358 -0.000002535 0.000001292 41 1 0.000000222 -0.000001528 0.000000818 42 1 -0.000000091 0.000000909 0.000000096 43 1 -0.000000126 0.000000834 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003913 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000026 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 221 DE= 9.55D-12 DEPred=-6.72D-12 R=-1.42D+00 Trust test=-1.42D+00 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.14727887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.53338 0.46662 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 -0.00000 0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 -0.00000 0.00000 0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 -0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 0.00000 -0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 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=-2.956634D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618139 5.312583 7.284435 2 9 0 -1.114000 7.942124 3.832633 3 9 0 3.890592 9.618382 3.870325 4 8 0 3.106225 5.627729 4.901540 5 1 0 3.255440 5.388008 3.965261 6 7 0 5.272904 7.439835 0.955618 7 7 0 4.363243 6.039335 2.465094 8 7 0 4.956400 7.080648 3.087585 9 7 0 2.048752 7.544106 8.478211 10 7 0 -0.372946 9.400904 15.457652 11 6 0 4.576197 6.301036 1.187996 12 6 0 5.490153 7.904710 2.173828 13 6 0 4.935430 7.172740 4.539294 14 6 0 3.532501 6.929900 5.061229 15 6 0 2.417085 8.010125 4.922026 16 6 0 1.059373 7.519465 4.584773 17 6 0 0.115832 8.375076 4.148262 18 6 0 0.349401 9.805986 4.257567 19 6 0 1.638405 10.186028 4.202722 20 6 0 2.662346 9.349264 4.360358 21 6 0 3.065472 7.582004 6.293760 22 6 0 2.282574 6.923117 7.359869 23 6 0 0.985124 5.532050 8.862344 24 6 0 1.313423 6.768396 9.347574 25 6 0 0.950696 7.317983 10.667572 26 6 0 0.329354 6.523597 11.640417 27 6 0 -0.014673 7.054613 12.873212 28 6 0 0.265960 8.398120 13.149933 29 6 0 0.891198 9.200910 12.189862 30 6 0 1.229515 8.659362 10.958750 31 6 0 -0.087949 8.953648 14.428291 32 1 0 4.216053 5.648219 0.406191 33 1 0 6.011137 8.812959 2.439974 34 1 0 0.827468 6.468510 4.705286 35 1 0 -0.477388 10.443499 4.565421 36 1 0 3.693272 8.374092 6.689693 37 1 0 0.411244 4.748232 9.334517 38 1 0 0.117351 5.478763 11.441320 39 1 0 -0.494752 6.436564 13.623379 40 1 0 1.106753 10.240144 12.411409 41 1 0 1.713434 9.271409 10.207061 42 1 0 5.320191 8.149263 4.822488 43 1 0 5.578068 6.392563 4.956266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127768 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701805 5.062914 4.278843 0.977932 0.000000 6 N 7.611598 7.022966 3.892605 4.852682 4.163905 7 N 5.593729 5.957429 3.873971 2.772325 1.975337 8 N 5.646555 6.176325 2.861595 2.970615 2.555114 9 N 2.567143 5.634076 5.378439 4.193247 5.145053 10 N 9.353089 11.739602 12.348733 11.737673 12.702109 11 C 6.847898 6.485801 4.320848 4.050256 3.207993 12 C 6.915918 6.809396 2.893678 4.278805 3.812737 13 C 4.690458 6.138967 2.742330 2.421625 2.517370 14 C 3.350095 4.911620 2.962164 1.379442 1.911895 15 C 3.673693 3.695939 2.421526 2.480150 2.914401 16 C 3.531390 2.338355 3.596066 2.805104 3.122437 17 C 4.633721 1.341475 3.983952 4.130109 4.337419 18 C 5.564377 2.407507 3.567238 5.047039 5.296133 19 C 5.766093 3.570407 2.346286 4.839518 5.068746 20 C 5.092679 4.064397 1.349499 3.786783 4.024849 21 C 2.868184 4.863622 3.271192 2.399817 3.204936 22 C 1.743842 5.001648 4.693303 2.898243 3.850506 23 C 1.714255 5.959260 7.075317 4.494017 5.399677 24 C 2.543381 6.138777 6.690625 4.927725 5.886102 25 C 3.989076 7.167211 7.754830 6.383603 7.345586 26 C 4.701287 8.065790 9.090348 7.343436 8.292138 27 C 6.077431 9.150315 10.142779 8.678914 9.634459 28 C 6.764096 9.429968 10.036838 9.153040 10.117113 29 C 6.301646 8.686117 8.853550 8.413893 9.368668 30 C 4.985233 7.535783 7.631960 7.028700 7.982169 31 C 8.197730 10.693172 11.302270 10.584114 11.548465 32 H 7.360166 6.738841 5.279048 4.630368 3.695601 33 H 7.417537 7.312005 2.681664 4.964223 4.653026 34 H 2.934848 2.588892 4.472314 2.436835 2.758653 35 H 6.173376 2.683119 4.499247 6.012229 6.312858 36 H 3.746029 5.608855 3.088046 3.329357 4.065824 37 H 2.444980 6.542022 8.104420 5.261912 6.109638 38 H 4.422632 8.091754 9.417736 7.191959 8.108471 39 H 6.775681 9.925164 11.156938 9.470571 10.413580 40 H 7.129392 9.154673 9.004802 9.037167 9.974843 41 H 4.921700 7.098923 6.709294 6.585197 7.511235 42 H 5.273814 6.513181 2.260239 3.356490 3.552825 43 H 4.718873 6.960421 3.799046 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616553 6.142316 0.000000 10 N 15.685357 14.231592 13.667629 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418375 12 C 1.321871 2.198724 1.341240 7.191559 14.597072 13 C 3.609427 2.431936 1.454778 4.897539 12.343181 14 C 4.488327 2.867604 2.438336 3.775516 11.377346 15 C 4.920703 3.702439 3.267601 3.605453 10.987173 16 C 5.561560 4.195162 4.197731 4.017254 11.127032 17 C 6.137022 5.131203 5.121687 4.814057 11.366333 18 C 6.382978 5.788915 5.479120 5.081115 11.230663 19 C 5.594179 5.257296 4.679317 5.042613 11.460167 20 C 4.696082 4.176208 3.468322 4.537819 11.505025 21 C 5.778298 4.326976 3.755865 2.409768 9.955302 22 C 7.086854 5.391575 5.042477 1.300380 8.874982 23 C 9.194619 7.252161 7.177536 2.308080 7.765982 24 C 9.303399 7.563165 7.249568 1.377761 6.863454 25 C 10.631011 8.975582 8.576607 2.459708 5.388456 26 C 11.808603 10.034606 9.740163 3.741298 4.831502 27 C 13.043615 11.336924 10.975916 4.879893 3.508956 28 C 13.217001 11.684065 11.179749 5.072738 2.596025 29 C 12.186426 10.799156 10.191802 4.226262 3.509488 30 C 10.858125 9.424807 8.850833 2.840426 4.833000 31 C 14.578864 13.092915 12.552497 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176775 33 H 2.152619 3.226325 2.129031 7.332856 14.510759 34 H 5.896217 4.207654 4.476578 4.108942 11.209519 35 H 7.424185 6.873117 6.558873 5.486145 10.942515 36 H 6.020605 4.873108 4.030343 2.567513 9.719341 37 H 10.054174 8.029584 8.069867 3.351359 7.730142 38 H 11.848015 9.945575 9.786077 4.095847 5.635114 39 H 13.955091 12.176421 11.879934 5.845409 3.488080 40 H 12.507346 11.277442 10.570520 4.860662 3.489044 41 H 10.080361 8.798059 8.124235 2.466767 5.651412 42 H 3.931693 3.305277 2.069824 4.942958 12.127866 43 H 4.146696 2.794013 2.086120 5.117247 12.439606 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639583 4.124009 2.681372 1.558979 0.000000 16 C 5.038920 5.058941 3.891799 2.586688 1.482521 17 C 5.741052 5.744821 4.982674 3.820428 2.455131 18 C 6.290687 5.863800 5.295754 4.364615 2.818145 19 C 5.728207 4.914956 4.479237 3.863548 2.420392 20 C 4.797750 3.855405 3.152172 2.664904 1.472724 21 C 5.476494 4.791352 2.596611 1.470540 1.576498 22 C 6.613600 6.176335 3.880154 2.616507 2.672594 23 C 8.507806 8.406013 6.081574 4.784516 4.870059 24 C 8.800161 8.378479 6.033405 4.829404 4.727096 25 C 10.200040 9.648555 7.311292 6.184449 5.969980 26 C 11.284428 10.870033 8.489008 7.328775 7.190630 27 C 12.577290 12.062445 9.693898 8.580505 8.369457 28 C 12.886576 12.165958 9.871606 8.846078 8.513303 29 C 11.959496 11.097363 8.888221 7.934191 7.521153 30 C 10.593848 9.792721 7.559977 6.563195 6.186588 31 C 14.286218 13.505086 11.233798 10.244270 9.875956 32 H 1.080321 3.136817 4.463654 4.876405 5.404410 33 H 3.152182 1.080358 2.873084 4.069462 4.440983 34 H 5.143185 5.496507 4.171192 2.767089 2.224958 35 H 7.355659 6.912070 6.324329 5.354476 3.798217 36 H 5.945232 4.882841 2.758698 2.182529 2.210378 37 H 9.280293 9.329209 7.024290 5.723889 5.842382 38 H 11.211070 10.983562 8.586116 7.380691 7.361913 39 H 13.430251 13.002567 10.608931 9.474838 9.309588 40 H 12.390263 11.378775 9.275663 8.418261 7.923435 41 H 9.917765 8.981331 6.849033 5.938961 5.478828 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900254 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090794 4.137315 4.655359 4.585752 3.876529 23 C 4.717303 5.573243 6.314637 6.618034 6.136129 24 C 4.828345 5.572117 6.005369 6.185089 5.775187 25 C 6.087105 6.657015 6.902165 7.105837 6.843742 26 C 7.162875 7.720489 8.079663 8.393231 8.150245 27 C 8.370656 8.825271 9.051626 9.365673 9.214148 28 C 8.646589 9.002952 9.003512 9.226744 9.159911 29 C 7.790566 8.120993 7.973768 8.082277 8.028705 30 C 6.477336 6.906797 6.855304 6.938431 6.787322 31 C 10.013394 10.298314 10.215742 10.443243 10.444324 32 H 5.561182 6.184712 6.860839 6.453652 5.634463 33 H 5.549167 6.153423 6.028681 4.910538 3.897422 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700084 2.727557 37 H 5.537136 6.335496 7.166598 7.576997 7.139973 38 H 7.215546 7.847122 8.389577 8.767511 8.461548 39 H 9.234953 9.690638 9.989195 10.361352 10.210516 40 H 8.286167 8.528775 8.200440 8.226064 8.248209 41 H 5.925135 6.329675 6.127221 6.074064 5.923717 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098632 4.722052 3.021736 2.507080 1.401264 27 C 7.283861 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489403 5.518433 4.953961 3.764837 2.422049 30 C 5.127726 4.132241 3.772893 2.485695 1.400650 31 C 8.831538 7.726902 6.621071 5.705511 4.230507 32 H 6.302922 7.329212 9.053117 9.467227 10.897092 33 H 5.004383 6.455931 8.790450 8.600214 9.774272 34 H 2.961720 3.061179 4.264147 4.677277 6.023757 35 H 4.871054 5.274412 6.687663 6.291452 7.003180 36 H 1.085495 2.131791 4.486835 3.912323 4.945768 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293839 4.840722 2.721578 2.734505 2.162378 39 H 8.228641 6.868902 5.067112 4.654258 3.406319 40 H 6.951829 6.156564 5.897186 4.634957 3.406515 41 H 4.471691 3.734286 4.039988 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199788 7.344965 43 H 3.084930 4.113280 6.090407 6.132864 7.408643 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919754 13.240226 13.622340 12.748772 11.372901 33 H 11.053143 12.175985 12.160689 11.019283 9.770212 34 H 6.953215 8.232116 8.680481 7.967996 6.638319 35 H 8.128471 8.984323 8.856071 7.845328 6.853563 36 H 6.264978 7.329788 7.313122 6.227930 4.937239 37 H 2.911323 4.245370 5.282063 5.311280 4.313309 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604382 9.719731 9.744409 8.660262 7.392397 43 H 8.499649 9.715713 9.968797 9.065234 7.751006 31 32 33 34 35 31 C 0.000000 32 H 15.035610 0.000000 33 H 13.451334 4.168234 0.000000 34 H 10.077238 5.535124 6.123602 0.000000 35 H 9.982361 7.894447 7.019767 4.186019 0.000000 36 H 8.632463 6.869212 4.860577 3.972650 5.117556 37 H 6.624293 9.746874 9.768087 4.956045 7.481312 38 H 4.586826 11.772941 11.264005 6.845292 8.501783 39 H 2.673777 14.053726 13.154557 9.015634 9.904667 40 H 2.673985 13.224174 11.203542 8.584146 8.006897 41 H 4.600514 10.744657 8.888648 6.237845 6.164544 42 H 11.052893 5.194037 2.567932 4.798252 6.240314 43 H 11.330585 4.807527 3.518180 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614235 2.249148 0.000000 39 H 8.328839 4.697407 2.460373 0.000000 40 H 6.550593 6.333411 4.958905 4.301268 0.000000 41 H 4.134830 4.787083 4.295933 4.958191 2.483075 42 H 2.486737 7.484862 8.832329 10.686560 8.928413 43 H 3.237850 6.969144 8.527038 10.583001 9.506613 41 42 43 41 H 0.000000 42 H 6.577350 0.000000 43 H 7.126991 1.780559 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): 0.3272170 0.0637437 0.0618389 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 2865.8975684507 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000007 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2230 2145. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2162. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2928 870. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 2 cycles NFock= 2 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 -0.000000049 -0.000000173 -0.000001038 2 9 -0.000000122 0.000001501 0.000000331 3 9 -0.000000102 0.000001371 0.000000861 4 8 -0.000000145 0.000000900 -0.000000959 5 1 -0.000000197 0.000001346 -0.000001077 6 7 -0.000000317 0.000002705 -0.000000215 7 7 -0.000000233 0.000001990 -0.000000827 8 7 -0.000000214 0.000001734 -0.000000380 9 7 0.000000072 -0.000000733 0.000000018 10 7 0.000000496 -0.000003932 0.000000952 11 6 -0.000000305 0.000002602 -0.000000735 12 6 -0.000000260 0.000002137 -0.000000033 13 6 -0.000000125 0.000001041 -0.000000341 14 6 -0.000000104 0.000000825 -0.000000375 15 6 -0.000000084 0.000000923 0.000000189 16 6 -0.000000135 0.000001094 0.000000027 17 6 -0.000000157 0.000001353 0.000000451 18 6 -0.000000064 0.000001271 0.000001120 19 6 -0.000000115 0.000001238 0.000001238 20 6 -0.000000099 0.000001213 0.000000790 21 6 -0.000000023 0.000000267 -0.000000044 22 6 0.000000008 -0.000000213 -0.000000315 23 6 0.000000043 -0.000000862 -0.000000886 24 6 0.000000130 -0.000001111 -0.000000341 25 6 0.000000182 -0.000001721 -0.000000064 26 6 0.000000253 -0.000002155 -0.000000432 27 6 0.000000297 -0.000002836 -0.000000159 28 6 0.000000358 -0.000002887 0.000000412 29 6 0.000000341 -0.000002365 0.000000722 30 6 0.000000208 -0.000001891 0.000000513 31 6 0.000000355 -0.000003358 0.000000937 32 1 -0.000000371 0.000002972 -0.000001005 33 1 -0.000000215 0.000001998 0.000000371 34 1 -0.000000139 0.000001039 -0.000000452 35 1 -0.000000057 0.000001141 0.000001455 36 1 0.000000005 0.000000076 0.000000285 37 1 0.000000065 -0.000001084 -0.000001238 38 1 0.000000202 -0.000002055 -0.000000861 39 1 0.000000330 -0.000003068 -0.000000370 40 1 0.000000324 -0.000002512 0.000001296 41 1 0.000000184 -0.000001518 0.000000809 42 1 -0.000000096 0.000000907 0.000000099 43 1 -0.000000129 0.000000832 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003932 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000030 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 222 DE= -1.00D-11 DEPred=-2.96D-12 R= 3.38D+00 Trust test= 3.38D+00 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-2.00394933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.54171 0.45829 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 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-0.00000 0.00000 -0.00000 -0.00000 0.01647 D91 0.00695 -0.00000 0.00000 -0.00000 -0.00000 0.00695 D92 -3.12607 0.00000 0.00000 -0.00000 0.00000 -3.12607 D93 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D94 -0.00504 0.00000 -0.00000 0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 -0.00000 0.00000 0.00000 -0.00548 D96 3.13748 0.00000 -0.00000 0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 -0.00000 0.00000 -0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12956 -0.00000 -0.00000 -0.00000 -0.00000 3.12956 D100 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D101 -0.00133 -0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D103 3.13611 -0.00000 -0.00000 0.00000 -0.00000 3.13611 D104 -0.00315 0.00000 -0.00000 0.00000 0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 -0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 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 0.000004 0.000004 NO Predicted change in Energy=-1.864973D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618132 5.312586 7.284432 2 9 0 -1.113999 7.942124 3.832625 3 9 0 3.890592 9.618383 3.870327 4 8 0 3.106224 5.627730 4.901541 5 1 0 3.255441 5.388008 3.965262 6 7 0 5.272905 7.439834 0.955620 7 7 0 4.363248 6.039332 2.465097 8 7 0 4.956401 7.080647 3.087588 9 7 0 2.048750 7.544107 8.478211 10 7 0 -0.372938 9.400900 15.457657 11 6 0 4.576203 6.301033 1.187999 12 6 0 5.490152 7.904711 2.173830 13 6 0 4.935429 7.172741 4.539296 14 6 0 3.532499 6.929901 5.061229 15 6 0 2.417084 8.010126 4.922024 16 6 0 1.059373 7.519466 4.584770 17 6 0 0.115832 8.375076 4.148256 18 6 0 0.349400 9.805986 4.257561 19 6 0 1.638404 10.186029 4.202718 20 6 0 2.662345 9.349265 4.360357 21 6 0 3.065469 7.582005 6.293759 22 6 0 2.282570 6.923119 7.359868 23 6 0 0.985119 5.532052 8.862343 24 6 0 1.313420 6.768398 9.347573 25 6 0 0.950695 7.317983 10.667573 26 6 0 0.329355 6.523596 11.640418 27 6 0 -0.014669 7.054612 12.873214 28 6 0 0.265964 8.398118 13.149936 29 6 0 0.891200 9.200909 12.189865 30 6 0 1.229515 8.659361 10.958751 31 6 0 -0.087942 8.953646 14.428295 32 1 0 4.216062 5.648213 0.406194 33 1 0 6.011131 8.812962 2.439975 34 1 0 0.827467 6.468510 4.705282 35 1 0 -0.477389 10.443499 4.565412 36 1 0 3.693269 8.374093 6.689692 37 1 0 0.411238 4.748234 9.334515 38 1 0 0.117352 5.478763 11.441320 39 1 0 -0.494747 6.436562 13.623381 40 1 0 1.106756 10.240143 12.411412 41 1 0 1.713433 9.271409 10.207062 42 1 0 5.320189 8.149264 4.822490 43 1 0 5.578066 6.392565 4.956269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127766 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826996 4.930445 4.195706 0.000000 5 H 3.701805 5.062916 4.278844 0.977932 0.000000 6 N 7.611597 7.022962 3.892606 4.852681 4.163903 7 N 5.593730 5.957432 3.873976 2.772325 1.975337 8 N 5.646555 6.176324 2.861596 2.970614 2.555113 9 N 2.567143 5.634081 5.378439 4.193247 5.145053 10 N 9.353089 11.739615 12.348733 11.737673 12.702110 11 C 6.847898 6.485802 4.320852 4.050255 3.207992 12 C 6.915917 6.809392 2.893677 4.278804 3.812736 13 C 4.690459 6.138967 2.742330 2.421625 2.517369 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673692 3.695939 2.421526 2.480150 2.914402 16 C 3.531389 2.338355 3.596066 2.805104 3.122438 17 C 4.633719 1.341475 3.983952 4.130108 4.337420 18 C 5.564375 2.407507 3.567238 5.047039 5.296135 19 C 5.766092 3.570407 2.346286 4.839518 5.068748 20 C 5.092678 4.064397 1.349499 3.786784 4.024851 21 C 2.868184 4.863622 3.271191 2.399817 3.204936 22 C 1.743842 5.001649 4.693302 2.898243 3.850506 23 C 1.714255 5.959262 7.075317 4.494017 5.399677 24 C 2.543381 6.138783 6.690625 4.927725 5.886102 25 C 3.989076 7.167219 7.754830 6.383603 7.345586 26 C 4.701287 8.065799 9.090348 7.343435 8.292138 27 C 6.077431 9.150325 10.142779 8.678913 9.634459 28 C 6.764096 9.429979 10.036838 9.153040 10.117113 29 C 6.301646 8.686128 8.853550 8.413893 9.368668 30 C 4.985233 7.535791 7.631960 7.028700 7.982169 31 C 8.197730 10.693184 11.302270 10.584113 11.548465 32 H 7.360166 6.738843 5.279052 4.630367 3.695600 33 H 7.417536 7.311998 2.681659 4.964221 4.653025 34 H 2.934847 2.588892 4.472314 2.436834 2.758654 35 H 6.173374 2.683119 4.499247 6.012229 6.312860 36 H 3.746029 5.608855 3.088044 3.329357 4.065824 37 H 2.444980 6.542023 8.104419 5.261912 6.109638 38 H 4.422632 8.091762 9.417736 7.191958 8.108470 39 H 6.775681 9.925175 11.156938 9.470570 10.413580 40 H 7.129392 9.154683 9.004802 9.037167 9.974844 41 H 4.921699 7.098930 6.709294 6.585197 7.511236 42 H 5.273815 6.513180 2.260238 3.356490 3.552824 43 H 4.718874 6.960420 3.799045 2.588044 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616554 6.142316 0.000000 10 N 15.685356 14.231593 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418376 12 C 1.321871 2.198724 1.341240 7.191558 14.597071 13 C 3.609427 2.431936 1.454778 4.897538 12.343178 14 C 4.488326 2.867606 2.438336 3.775516 11.377345 15 C 4.920702 3.702442 3.267602 3.605455 10.987176 16 C 5.561557 4.195165 4.197731 4.017257 11.127039 17 C 6.137020 5.131206 5.121687 4.814061 11.366343 18 C 6.382976 5.788919 5.479120 5.081119 11.230673 19 C 5.594178 5.257300 4.679318 5.042616 11.460174 20 C 4.696082 4.176212 3.468323 4.537820 11.505028 21 C 5.778297 4.326977 3.755865 2.409768 9.955302 22 C 7.086853 5.391576 5.042476 1.300380 8.874982 23 C 9.194618 7.252161 7.177536 2.308080 7.765982 24 C 9.303398 7.563165 7.249567 1.377761 6.863454 25 C 10.631010 8.975583 8.576607 2.459708 5.388456 26 C 11.808602 10.034606 9.740162 3.741298 4.831502 27 C 13.043614 11.336925 10.975915 4.879893 3.508956 28 C 13.217000 11.684066 11.179748 5.072738 2.596025 29 C 12.186426 10.799157 10.191801 4.226262 3.509489 30 C 10.858125 9.424808 8.850832 2.840426 4.833000 31 C 14.578864 13.092916 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570245 16.176777 33 H 2.152620 3.226325 2.129031 7.332854 14.510756 34 H 5.896215 4.207656 4.476577 4.108945 11.209525 35 H 7.424182 6.873121 6.558873 5.486150 10.942528 36 H 6.020604 4.873109 4.030343 2.567512 9.719340 37 H 10.054173 8.029584 8.069867 3.351359 7.730142 38 H 11.848014 9.945575 9.786076 4.095847 5.635114 39 H 13.955090 12.176421 11.879933 5.845409 3.488081 40 H 12.507346 11.277444 10.570519 4.860662 3.489044 41 H 10.080361 8.798061 8.124235 2.466767 5.651412 42 H 3.931693 3.305277 2.069824 4.942957 12.127863 43 H 4.146696 2.794011 2.086120 5.117245 12.439601 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060383 3.622117 1.516442 0.000000 15 C 4.639584 4.124007 2.681372 1.558979 0.000000 16 C 5.038921 5.058938 3.891799 2.586688 1.482521 17 C 5.741053 5.744817 4.982674 3.820428 2.455131 18 C 6.290689 5.863796 5.295754 4.364615 2.818145 19 C 5.728210 4.914953 4.479237 3.863548 2.420392 20 C 4.797753 3.855403 3.152172 2.664904 1.472724 21 C 5.476495 4.791351 2.596611 1.470540 1.576498 22 C 6.613601 6.176334 3.880154 2.616507 2.672594 23 C 8.507806 8.406012 6.081574 4.784516 4.870060 24 C 8.800161 8.378478 6.033404 4.829404 4.727097 25 C 10.200040 9.648554 7.311291 6.184449 5.969982 26 C 11.284428 10.870032 8.489006 7.328775 7.190632 27 C 12.577291 12.062444 9.693895 8.580505 8.369459 28 C 12.886577 12.165956 9.871604 8.846077 8.513306 29 C 11.959497 11.097362 8.888219 7.934190 7.521156 30 C 10.593849 9.792720 7.559976 6.563195 6.186590 31 C 14.286219 13.505085 11.233796 10.244270 9.875959 32 H 1.080321 3.136817 4.463654 4.876406 5.404413 33 H 3.152183 1.080358 2.873084 4.069460 4.440979 34 H 5.143185 5.496504 4.171192 2.767089 2.224958 35 H 7.355661 6.912066 6.324329 5.354476 3.798217 36 H 5.945232 4.882840 2.758698 2.182529 2.210378 37 H 9.280293 9.329208 7.024290 5.723890 5.842382 38 H 11.211070 10.983560 8.586115 7.380691 7.361915 39 H 13.430251 13.002565 10.608929 9.474837 9.309590 40 H 12.390264 11.378774 9.275661 8.418261 7.923437 41 H 9.917766 8.981330 6.849032 5.938961 5.478830 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900253 3.168010 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090795 4.137316 4.655360 4.585753 3.876529 23 C 4.717304 5.573245 6.314639 6.618035 6.136129 24 C 4.828348 5.572121 6.005373 6.185091 5.775188 25 C 6.087109 6.657021 6.902171 7.105841 6.843743 26 C 7.162880 7.720496 8.079669 8.393235 8.150247 27 C 8.370661 8.825279 9.051634 9.365678 9.214151 28 C 8.646594 9.002961 9.003521 9.226750 9.159913 29 C 7.790571 8.121001 7.973776 8.082282 8.028708 30 C 6.477341 6.906804 6.855311 6.938435 6.787324 31 C 10.013401 10.298323 10.215752 10.443250 10.444327 32 H 5.561184 6.184715 6.860843 6.453657 5.634467 33 H 5.549161 6.153416 6.028674 4.910531 3.897417 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375732 3.700084 2.727557 37 H 5.537137 6.335497 7.166599 7.576997 7.139973 38 H 7.215550 7.847128 8.389583 8.767515 8.461549 39 H 9.234959 9.690647 9.989204 10.361358 10.210518 40 H 8.286173 8.528783 8.200449 8.226070 8.248212 41 H 5.925139 6.329681 6.127227 6.074068 5.923719 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098631 4.722051 3.021736 2.507080 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792432 29 C 6.489403 5.518433 4.953961 3.764837 2.422049 30 C 5.127726 4.132241 3.772893 2.485695 1.400650 31 C 8.831539 7.726903 6.621072 5.705511 4.230507 32 H 6.302923 7.329213 9.053117 9.467228 10.897093 33 H 5.004381 6.455929 8.790448 8.600212 9.774269 34 H 2.961720 3.061180 4.264148 4.677280 6.023762 35 H 4.871055 5.274413 6.687664 6.291457 7.003188 36 H 1.085495 2.131791 4.486835 3.912323 4.945767 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293839 4.840722 2.721578 2.734505 2.162378 39 H 8.228641 6.868902 5.067113 4.654258 3.406319 40 H 6.951829 6.156564 5.897186 4.634958 3.406515 41 H 4.471692 3.734286 4.039988 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199787 7.344964 43 H 3.084930 4.113280 6.090407 6.132863 7.408640 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919755 13.240227 13.622342 12.748774 11.372903 33 H 11.053141 12.175982 12.160686 11.019280 9.770209 34 H 6.953219 8.232121 8.680487 7.968001 6.638324 35 H 8.128479 8.984333 8.856083 7.845339 6.853572 36 H 6.264977 7.329787 7.313121 6.227929 4.937238 37 H 2.911323 4.245370 5.282063 5.311280 4.313309 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604380 9.719729 9.744407 8.660260 7.392395 43 H 8.499646 9.715710 9.968793 9.065231 7.751003 31 32 33 34 35 31 C 0.000000 32 H 15.035613 0.000000 33 H 13.451331 4.168234 0.000000 34 H 10.077244 5.535126 6.123597 0.000000 35 H 9.982374 7.894450 7.019760 4.186019 0.000000 36 H 8.632462 6.869213 4.860575 3.972651 5.117557 37 H 6.624293 9.746874 9.768086 4.956046 7.481313 38 H 4.586826 11.772941 11.264002 6.845296 8.501790 39 H 2.673777 14.053727 13.154554 9.015640 9.904678 40 H 2.673985 13.224177 11.203539 8.584151 8.006908 41 H 4.600515 10.744659 8.888646 6.237849 6.164552 42 H 11.052891 5.194037 2.567932 4.798252 6.240314 43 H 11.330581 4.807525 3.518182 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614234 2.249149 0.000000 39 H 8.328838 4.697407 2.460373 0.000000 40 H 6.550592 6.333411 4.958905 4.301268 0.000000 41 H 4.134829 4.787083 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832327 10.686557 8.928411 43 H 3.237850 6.969144 8.527035 10.582997 9.506609 41 42 43 41 H 0.000000 42 H 6.577348 0.000000 43 H 7.126988 1.780559 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): 0.3272167 0.0637437 0.0618389 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 2865.8973996086 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2352. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2412 1998. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3329 325. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000012 -0.000000147 -0.000001027 2 9 -0.000000169 0.000001493 0.000000336 3 9 -0.000000130 0.000001365 0.000000851 4 8 -0.000000137 0.000000903 -0.000000951 5 1 -0.000000210 0.000001350 -0.000001080 6 7 -0.000000302 0.000002683 -0.000000250 7 7 -0.000000297 0.000002051 -0.000000823 8 7 -0.000000206 0.000001688 -0.000000394 9 7 0.000000085 -0.000000715 -0.000000028 10 7 0.000000462 -0.000003909 0.000000982 11 6 -0.000000328 0.000002629 -0.000000729 12 6 -0.000000215 0.000002116 0.000000000 13 6 -0.000000130 0.000001045 -0.000000324 14 6 -0.000000102 0.000000852 -0.000000374 15 6 -0.000000115 0.000000905 0.000000175 16 6 -0.000000112 0.000001100 0.000000019 17 6 -0.000000099 0.000001327 0.000000478 18 6 -0.000000107 0.000001279 0.000001126 19 6 -0.000000095 0.000001266 0.000001236 20 6 -0.000000048 0.000001173 0.000000785 21 6 -0.000000041 0.000000260 -0.000000036 22 6 0.000000014 -0.000000223 -0.000000333 23 6 0.000000059 -0.000000901 -0.000000886 24 6 0.000000102 -0.000001117 -0.000000349 25 6 0.000000190 -0.000001716 -0.000000060 26 6 0.000000210 -0.000002165 -0.000000369 27 6 0.000000303 -0.000002651 -0.000000117 28 6 0.000000325 -0.000002843 0.000000506 29 6 0.000000268 -0.000002460 0.000000879 30 6 0.000000233 -0.000001841 0.000000563 31 6 0.000000459 -0.000003497 0.000000624 32 1 -0.000000382 0.000002983 -0.000001006 33 1 -0.000000191 0.000001990 0.000000369 34 1 -0.000000137 0.000001062 -0.000000452 35 1 -0.000000055 0.000001146 0.000001468 36 1 0.000000006 0.000000068 0.000000279 37 1 0.000000062 -0.000001094 -0.000001230 38 1 0.000000189 -0.000002068 -0.000000879 39 1 0.000000323 -0.000003060 -0.000000414 40 1 0.000000337 -0.000002545 0.000001274 41 1 0.000000211 -0.000001519 0.000000799 42 1 -0.000000094 0.000000901 0.000000094 43 1 -0.000000125 0.000000837 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003909 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000021 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 223 DE= 1.64D-11 DEPred=-1.86D-12 R=-8.78D+00 Trust test=-8.78D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-8.62470807D-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: 0.92376 0.07624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 -0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 -0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 -0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 -0.00000 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0.00000 0.00695 D92 -3.12607 -0.00000 -0.00000 0.00000 0.00000 -3.12607 D93 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D94 -0.00504 -0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D95 -0.00548 -0.00000 -0.00000 -0.00000 -0.00000 -0.00548 D96 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 0.00000 0.00000 -0.00000 -0.00000 3.12956 D100 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 -0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.098001D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618147 5.312579 7.284437 2 9 0 -1.113999 7.942130 3.832645 3 9 0 3.890595 9.618379 3.870325 4 8 0 3.106225 5.627727 4.901540 5 1 0 3.255434 5.388009 3.965258 6 7 0 5.272902 7.439836 0.955615 7 7 0 4.363231 6.039341 2.465089 8 7 0 4.956398 7.080646 3.087582 9 7 0 2.048755 7.544104 8.478211 10 7 0 -0.372960 9.400909 15.457645 11 6 0 4.576186 6.301043 1.187991 12 6 0 5.490158 7.904706 2.173826 13 6 0 4.935431 7.172736 4.539291 14 6 0 3.532503 6.929897 5.061228 15 6 0 2.417089 8.010124 4.922029 16 6 0 1.059375 7.519467 4.584779 17 6 0 0.115834 8.375079 4.148271 18 6 0 0.349406 9.805988 4.257577 19 6 0 1.638410 10.186029 4.202729 20 6 0 2.662350 9.349263 4.360361 21 6 0 3.065478 7.582000 6.293761 22 6 0 2.282579 6.923114 7.359870 23 6 0 0.985130 5.532046 8.862346 24 6 0 1.313427 6.768394 9.347574 25 6 0 0.950697 7.317982 10.667572 26 6 0 0.329362 6.523595 11.640419 27 6 0 -0.014669 7.054613 12.873212 28 6 0 0.265954 8.398122 13.149929 29 6 0 0.891185 9.200914 12.189855 30 6 0 1.229505 8.659364 10.958744 31 6 0 -0.087959 8.953652 14.428285 32 1 0 4.216035 5.648231 0.406185 33 1 0 6.011149 8.812950 2.439974 34 1 0 0.827469 6.468511 4.705290 35 1 0 -0.477381 10.443503 4.565434 36 1 0 3.693280 8.374087 6.689693 37 1 0 0.411251 4.748228 9.334519 38 1 0 0.117367 5.478758 11.441326 39 1 0 -0.494743 6.436562 13.623381 40 1 0 1.106732 10.240150 12.411399 41 1 0 1.713419 9.271413 10.207053 42 1 0 5.320194 8.149257 4.822486 43 1 0 5.578068 6.392557 4.956260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127770 0.000000 3 F 5.946436 5.277992 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701804 5.062911 4.278841 0.977932 0.000000 6 N 7.611600 7.022970 3.892602 4.852685 4.163908 7 N 5.593728 5.957421 3.873963 2.772324 1.975337 8 N 5.646554 6.176325 2.861592 2.970615 2.555116 9 N 2.567143 5.634068 5.378439 4.193247 5.145052 10 N 9.353089 11.739583 12.348732 11.737674 12.702109 11 C 6.847899 6.485797 4.320841 4.050257 3.207995 12 C 6.915919 6.809403 2.893680 4.278807 3.812740 13 C 4.690457 6.138968 2.742329 2.421625 2.517371 14 C 3.350095 4.911620 2.962164 1.379442 1.911894 15 C 3.673694 3.695939 2.421526 2.480150 2.914399 16 C 3.531393 2.338355 3.596065 2.805104 3.122434 17 C 4.633723 1.341475 3.983952 4.130109 4.337416 18 C 5.564379 2.407507 3.567238 5.047040 5.296130 19 C 5.766095 3.570406 2.346286 4.839518 5.068743 20 C 5.092681 4.064397 1.349499 3.786783 4.024847 21 C 2.868184 4.863621 3.271193 2.399817 3.204935 22 C 1.743842 5.001645 4.693304 2.898243 3.850505 23 C 1.714255 5.959257 7.075318 4.494017 5.399675 24 C 2.543381 6.138770 6.690626 4.927725 5.886101 25 C 3.989076 7.167200 7.754831 6.383603 7.345585 26 C 4.701287 8.065784 9.090349 7.343436 8.292138 27 C 6.077431 9.150305 10.142780 8.678914 9.634458 28 C 6.764096 9.429951 10.036838 9.153041 10.117112 29 C 6.301646 8.686096 8.853549 8.413894 9.368667 30 C 4.985232 7.535763 7.631959 7.028700 7.982168 31 C 8.197729 10.693153 11.302269 10.584114 11.548464 32 H 7.360166 6.738833 5.279039 4.630368 3.695602 33 H 7.417540 7.312018 2.681673 4.964225 4.653030 34 H 2.934851 2.588892 4.472313 2.436835 2.758650 35 H 6.173378 2.683119 4.499247 6.012229 6.312855 36 H 3.746028 5.608854 3.088047 3.329357 4.065824 37 H 2.444980 6.542019 8.104421 5.261912 6.109637 38 H 4.422632 8.091754 9.417737 7.191958 8.108470 39 H 6.775681 9.925157 11.156938 9.470571 10.413579 40 H 7.129392 9.154647 9.004801 9.037168 9.974843 41 H 4.921699 7.098899 6.709293 6.585198 7.511235 42 H 5.273813 6.513182 2.260240 3.356490 3.552826 43 H 4.718871 6.960421 3.799046 2.588043 2.717689 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185075 6.616551 6.142317 0.000000 10 N 15.685357 14.231590 13.667631 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815396 15.418373 12 C 1.321871 2.198724 1.341240 7.191561 14.597075 13 C 3.609427 2.431936 1.454778 4.897540 12.343185 14 C 4.488328 2.867602 2.438336 3.775517 11.377346 15 C 4.920705 3.702433 3.267601 3.605451 10.987168 16 C 5.561563 4.195154 4.197731 4.017250 11.127022 17 C 6.137026 5.131195 5.121687 4.814051 11.366318 18 C 6.382981 5.788907 5.479120 5.081108 11.230646 19 C 5.594180 5.257287 4.679316 5.042609 11.460155 20 C 4.696083 4.176199 3.468320 4.537817 11.505019 21 C 5.778299 4.326973 3.755864 2.409768 9.955303 22 C 7.086855 5.391573 5.042477 1.300380 8.874982 23 C 9.194620 7.252159 7.177536 2.308080 7.765982 24 C 9.303400 7.563163 7.249568 1.377761 6.863454 25 C 10.631012 8.975580 8.576608 2.459708 5.388455 26 C 11.808604 10.034605 9.740164 3.741298 4.831501 27 C 13.043616 11.336923 10.975916 4.879893 3.508956 28 C 13.217002 11.684064 11.179751 5.072738 2.596025 29 C 12.186427 10.799154 10.191804 4.226262 3.509488 30 C 10.858126 9.424805 8.850835 2.840426 4.833000 31 C 14.578865 13.092913 12.552499 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570242 16.176771 33 H 2.152619 3.226325 2.129031 7.332861 14.510765 34 H 5.896221 4.207649 4.476578 4.108938 11.209510 35 H 7.424188 6.873108 6.558872 5.486137 10.942493 36 H 6.020605 4.873106 4.030343 2.567514 9.719344 37 H 10.054175 8.029582 8.069867 3.351359 7.730142 38 H 11.848016 9.945574 9.786077 4.095847 5.635114 39 H 13.955092 12.176419 11.879935 5.845409 3.488080 40 H 12.507346 11.277441 10.570523 4.860662 3.489044 41 H 10.080362 8.798057 8.124238 2.466767 5.651412 42 H 3.931693 3.305276 2.069823 4.942959 12.127870 43 H 4.146695 2.794016 2.086120 5.117250 12.439614 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060382 3.622120 1.516442 0.000000 15 C 4.639579 4.124013 2.681372 1.558979 0.000000 16 C 5.038917 5.058946 3.891799 2.586688 1.482521 17 C 5.741048 5.744827 4.982675 3.820428 2.455131 18 C 6.290681 5.863806 5.295754 4.364615 2.818145 19 C 5.728201 4.914961 4.479236 3.863548 2.420392 20 C 4.797744 3.855409 3.152171 2.664903 1.472724 21 C 5.476493 4.791354 2.596611 1.470540 1.576498 22 C 6.613600 6.176337 3.880155 2.616507 2.672593 23 C 8.507806 8.406015 6.081574 4.784516 4.870059 24 C 8.800160 8.378481 6.033406 4.829404 4.727094 25 C 10.200038 9.648558 7.311294 6.184450 5.969977 26 C 11.284427 10.870035 8.489009 7.328775 7.190629 27 C 12.577289 12.062448 9.693899 8.580505 8.369454 28 C 12.886574 12.165961 9.871609 8.846078 8.513299 29 C 11.959494 11.097367 8.888226 7.934192 7.521148 30 C 10.593846 9.792725 7.559982 6.563196 6.186582 31 C 14.286216 13.505089 11.233802 10.244270 9.875952 32 H 1.080321 3.136817 4.463654 4.876404 5.404405 33 H 3.152182 1.080358 2.873083 4.069466 4.440991 34 H 5.143182 5.496512 4.171192 2.767089 2.224958 35 H 7.355653 6.912076 6.324329 5.354475 3.798216 36 H 5.945230 4.882842 2.758698 2.182529 2.210378 37 H 9.280293 9.329211 7.024290 5.723889 5.842381 38 H 11.211070 10.983563 8.586115 7.380691 7.361913 39 H 13.430250 13.002569 10.608932 9.474838 9.309586 40 H 12.390260 11.378779 9.275669 8.418262 7.923428 41 H 9.917762 8.981335 6.849039 5.938962 5.478822 42 H 4.144755 2.665350 1.087123 2.177080 2.908142 43 H 3.900256 3.168006 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442959 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732626 4.058228 3.631790 2.650238 22 C 3.090792 4.137313 4.655357 4.585751 3.876529 23 C 4.717302 5.573241 6.314636 6.618033 6.136129 24 C 4.828341 5.572111 6.005363 6.185085 5.775186 25 C 6.087099 6.657006 6.902156 7.105831 6.843739 26 C 7.162872 7.720484 8.079657 8.393227 8.150244 27 C 8.370651 8.825263 9.051618 9.365667 9.214146 28 C 8.646580 9.002939 9.003498 9.226735 9.159906 29 C 7.790555 8.120976 7.973749 8.082264 8.028699 30 C 6.477326 6.906781 6.855287 6.938419 6.787316 31 C 10.013385 10.298299 10.215726 10.443233 10.444319 32 H 5.561175 6.184704 6.860830 6.453642 5.634455 33 H 5.549176 6.153435 6.028694 4.910550 3.897432 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375731 3.700083 2.727558 37 H 5.537135 6.335494 7.166596 7.576996 7.139973 38 H 7.215546 7.847122 8.389577 8.767511 8.461548 39 H 9.234950 9.690633 9.989190 10.361348 10.210514 40 H 8.286154 8.528754 8.200418 8.226049 8.248201 41 H 5.925121 6.329655 6.127200 6.074049 5.923710 42 H 4.313667 5.252707 5.269973 4.253008 2.952577 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098631 4.722051 3.021736 2.507080 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127726 4.132242 3.772893 2.485695 1.400650 31 C 8.831539 7.726902 6.621071 5.705511 4.230507 32 H 6.302920 7.329210 9.053116 9.467225 10.897089 33 H 5.004388 6.455935 8.790453 8.600218 9.774276 34 H 2.961719 3.061177 4.264145 4.677273 6.023752 35 H 4.871053 5.274409 6.687660 6.291445 7.003168 36 H 1.085495 2.131792 4.486835 3.912324 4.945769 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293839 4.840721 2.721578 2.734504 2.162378 39 H 8.228641 6.868902 5.067112 4.654258 3.406319 40 H 6.951830 6.156564 5.897186 4.634957 3.406515 41 H 4.471693 3.734287 4.039988 2.676527 2.147024 42 H 2.751395 4.143531 6.477889 6.199789 7.344968 43 H 3.084930 4.113281 6.090408 6.132867 7.408647 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919753 13.240224 13.622336 12.748767 11.372897 33 H 11.053147 12.175989 12.160695 11.019290 9.770218 34 H 6.953212 8.232111 8.680473 7.967986 6.638310 35 H 8.128464 8.984312 8.856053 7.845304 6.853541 36 H 6.264978 7.329789 7.313124 6.227934 4.937242 37 H 2.911324 4.245370 5.282063 5.311279 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604382 9.719733 9.744413 8.660268 7.392402 43 H 8.499651 9.715717 9.968804 9.065244 7.751015 31 32 33 34 35 31 C 0.000000 32 H 15.035606 0.000000 33 H 13.451339 4.168234 0.000000 34 H 10.077230 5.535120 6.123610 0.000000 35 H 9.982341 7.894437 7.019780 4.186019 0.000000 36 H 8.632466 6.869210 4.860580 3.972650 5.117555 37 H 6.624292 9.746873 9.768090 4.956044 7.481309 38 H 4.586826 11.772940 11.264006 6.845292 8.501782 39 H 2.673777 14.053725 13.154560 9.015631 9.904660 40 H 2.673985 13.224169 11.203550 8.584134 8.006867 41 H 4.600514 10.744652 8.888656 6.237833 6.164517 42 H 11.052898 5.194036 2.567932 4.798253 6.240314 43 H 11.330593 4.807529 3.518175 4.757831 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614234 2.249150 0.000000 39 H 8.328839 4.697407 2.460373 0.000000 40 H 6.550598 6.333410 4.958905 4.301268 0.000000 41 H 4.134835 4.787082 4.295933 4.958191 2.483075 42 H 2.486737 7.484862 8.832328 10.686560 8.928420 43 H 3.237851 6.969144 8.527037 10.583003 9.506624 41 42 43 41 H 0.000000 42 H 6.577357 0.000000 43 H 7.127001 1.780559 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): 0.3272173 0.0637437 0.0618389 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 2865.8978494557 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000010 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2645 2483. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1441. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2865 572. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000057 -0.000000174 -0.000001019 2 9 -0.000000178 0.000001504 0.000000312 3 9 -0.000000082 0.000001420 0.000000853 4 8 -0.000000139 0.000000953 -0.000000992 5 1 -0.000000183 0.000001318 -0.000001081 6 7 -0.000000323 0.000002719 -0.000000254 7 7 -0.000000188 0.000002002 -0.000000873 8 7 -0.000000243 0.000001720 -0.000000294 9 7 0.000000103 -0.000000749 -0.000000041 10 7 0.000000500 -0.000003925 0.000000957 11 6 -0.000000335 0.000002549 -0.000000668 12 6 -0.000000252 0.000002145 -0.000000058 13 6 -0.000000135 0.000001035 -0.000000355 14 6 -0.000000131 0.000000850 -0.000000369 15 6 -0.000000139 0.000000874 0.000000137 16 6 -0.000000091 0.000001140 0.000000054 17 6 -0.000000062 0.000001263 0.000000501 18 6 -0.000000130 0.000001236 0.000001131 19 6 -0.000000078 0.000001435 0.000001196 20 6 -0.000000107 0.000001011 0.000000855 21 6 -0.000000020 0.000000271 -0.000000082 22 6 0.000000016 -0.000000172 -0.000000278 23 6 0.000000045 -0.000000898 -0.000000936 24 6 0.000000118 -0.000001087 -0.000000313 25 6 0.000000174 -0.000001737 -0.000000043 26 6 0.000000216 -0.000002147 -0.000000449 27 6 0.000000281 -0.000002816 -0.000000168 28 6 0.000000352 -0.000002858 0.000000450 29 6 0.000000359 -0.000002384 0.000000736 30 6 0.000000244 -0.000001880 0.000000534 31 6 0.000000362 -0.000003393 0.000000897 32 1 -0.000000361 0.000002971 -0.000001012 33 1 -0.000000212 0.000002027 0.000000382 34 1 -0.000000135 0.000001093 -0.000000457 35 1 -0.000000061 0.000001143 0.000001442 36 1 -0.000000011 0.000000066 0.000000298 37 1 0.000000067 -0.000001085 -0.000001220 38 1 0.000000182 -0.000002046 -0.000000871 39 1 0.000000312 -0.000003061 -0.000000379 40 1 0.000000346 -0.000002526 0.000001303 41 1 0.000000205 -0.000001528 0.000000805 42 1 -0.000000105 0.000000889 0.000000103 43 1 -0.000000121 0.000000831 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003925 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000034 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 224 DE= -3.00D-11 DEPred=-3.10D-12 R= 9.69D+00 Trust test= 9.69D+00 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.51278262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.04952580D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 -0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 -0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 -0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 0.00000 0.00000 0.00000 2.51659 R32 2.79248 0.00000 0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58539 0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 -0.00000 0.00000 0.00000 0.00000 2.78759 R37 2.64801 -0.00000 0.00000 0.00000 0.00000 2.64801 R38 2.64685 -0.00000 0.00000 0.00000 0.00000 2.64685 R39 2.61856 0.00000 0.00000 -0.00000 -0.00000 2.61856 R40 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R42 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R43 2.64368 0.00000 0.00000 0.00000 0.00000 2.64368 R44 2.71757 0.00000 0.00000 0.00000 0.00000 2.71757 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 -0.00000 0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 0.00000 0.00000 0.00000 0.00000 1.87034 A3 1.79467 0.00000 0.00000 0.00000 0.00000 1.79467 A4 1.79475 0.00000 0.00000 0.00000 0.00000 1.79475 A5 1.91189 -0.00000 0.00000 -0.00000 -0.00000 1.91189 A6 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09724 A7 2.27402 0.00000 0.00000 0.00000 0.00000 2.27403 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99894 -0.00000 0.00000 0.00000 0.00000 1.99894 A10 2.15931 -0.00000 0.00000 -0.00000 -0.00000 2.15931 A11 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21673 0.00000 0.00000 0.00000 0.00000 2.21673 A14 2.14194 0.00000 0.00000 -0.00000 -0.00000 2.14194 A15 1.92480 -0.00000 0.00000 -0.00000 -0.00000 1.92480 A16 1.88779 0.00000 0.00000 0.00000 0.00000 1.88779 A17 1.90383 -0.00000 0.00000 -0.00000 -0.00000 1.90383 A18 1.96234 -0.00000 0.00000 -0.00000 -0.00000 1.96234 A19 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A20 1.91090 -0.00000 0.00000 0.00000 0.00000 1.91090 A21 1.97927 0.00000 0.00000 0.00000 0.00000 1.97927 A22 2.00717 0.00000 0.00000 -0.00000 -0.00000 2.00717 A23 2.00148 0.00000 0.00000 0.00000 0.00000 2.00148 A24 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A25 2.10747 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.18367 A45 2.03266 -0.00000 0.00000 0.00000 0.00000 2.03266 A46 2.13050 0.00000 0.00000 0.00000 0.00000 2.13050 A47 1.93593 -0.00000 0.00000 -0.00000 -0.00000 1.93593 A48 1.94832 -0.00000 0.00000 -0.00000 -0.00000 1.94832 A49 1.99295 -0.00000 0.00000 -0.00000 -0.00000 1.99295 A50 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A51 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A52 1.93215 -0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10096 0.00000 0.00000 -0.00000 -0.00000 2.10095 A54 2.25007 -0.00000 0.00000 0.00000 0.00000 2.25007 A55 1.99662 -0.00000 0.00000 -0.00000 -0.00000 1.99661 A56 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 A57 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A58 2.11656 0.00000 0.00000 0.00000 0.00000 2.11656 A59 2.08734 -0.00000 0.00000 -0.00000 -0.00000 2.08734 A60 2.07928 0.00000 0.00000 -0.00000 -0.00000 2.07928 A61 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A62 2.10061 -0.00000 0.00000 0.00000 0.00000 2.10061 A63 2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A64 2.08724 -0.00000 0.00000 0.00000 0.00000 2.08724 A65 2.10262 0.00000 0.00000 0.00000 0.00000 2.10262 A66 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A67 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A68 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A69 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A70 2.08765 -0.00000 0.00000 0.00000 0.00000 2.08765 A71 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A72 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A73 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A74 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A75 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A76 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00907 0.00000 0.00000 0.00000 0.00000 0.00908 D2 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D3 -0.01021 -0.00000 0.00000 0.00000 0.00000 -0.01021 D4 3.12742 0.00000 0.00000 0.00001 0.00001 3.12743 D5 -0.89479 0.00000 0.00000 0.00001 0.00001 -0.89478 D6 1.65034 -0.00000 0.00000 0.00001 0.00001 1.65036 D7 2.87009 0.00000 0.00000 0.00001 0.00001 2.87010 D8 -0.00694 0.00000 0.00000 -0.00000 -0.00000 -0.00694 D9 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D10 0.00581 -0.00000 0.00000 0.00000 0.00000 0.00581 D11 -3.13010 0.00000 0.00000 0.00000 0.00000 -3.13010 D12 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00114 D13 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D14 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D15 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D16 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D17 3.13306 -0.00000 0.00000 -0.00000 -0.00000 3.13306 D18 -3.13736 -0.00000 0.00000 0.00000 0.00000 -3.13736 D19 -0.00117 -0.00000 0.00000 0.00000 0.00000 -0.00117 D20 -0.83324 -0.00000 0.00000 -0.00002 -0.00002 -0.83326 D21 -2.98571 -0.00000 0.00000 -0.00002 -0.00002 -2.98573 D22 1.22036 -0.00000 0.00000 -0.00002 -0.00002 1.22034 D23 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-2.56092 D41 2.45235 0.00000 0.00000 -0.00000 -0.00000 2.45235 D42 -0.06735 0.00000 0.00000 -0.00000 -0.00000 -0.06735 D43 0.07413 -0.00000 0.00000 0.00000 0.00000 0.07413 D44 2.66745 -0.00000 0.00000 0.00000 0.00000 2.66745 D45 -2.39449 -0.00000 0.00000 0.00000 0.00000 -2.39448 D46 0.19883 -0.00000 0.00000 -0.00000 -0.00000 0.19883 D47 -2.87590 0.00000 0.00000 0.00000 0.00000 -2.87590 D48 0.28044 0.00000 0.00000 0.00000 0.00000 0.28044 D49 -0.28707 0.00000 0.00000 0.00000 0.00000 -0.28707 D50 2.86927 0.00000 0.00000 0.00000 0.00000 2.86927 D51 2.29126 0.00000 0.00000 0.00000 0.00000 2.29126 D52 -0.83559 -0.00000 0.00000 0.00000 0.00000 -0.83559 D53 0.07328 0.00000 0.00000 -0.00000 -0.00000 0.07328 D54 3.07234 0.00000 0.00000 -0.00000 -0.00000 3.07233 D55 -2.47345 -0.00000 0.00000 -0.00000 -0.00000 -2.47346 D56 0.52560 -0.00000 0.00000 -0.00000 -0.00000 0.52560 D57 1.24221 -0.00000 0.00000 -0.00000 -0.00000 1.24221 D58 -2.04192 -0.00000 0.00000 -0.00000 -0.00000 -2.04192 D59 -0.20288 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0.00000 -0.00001 -0.00001 1.19504 D78 -1.95965 -0.00000 0.00000 -0.00001 -0.00001 -1.95966 D79 -2.73949 -0.00000 0.00000 -0.00001 -0.00001 -2.73950 D80 0.38900 -0.00000 0.00000 -0.00001 -0.00001 0.38899 D81 0.00978 0.00000 0.00000 -0.00000 -0.00000 0.00978 D82 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13941 D83 -3.12742 -0.00000 0.00000 -0.00001 -0.00001 -3.12743 D84 0.00657 0.00000 0.00000 -0.00000 -0.00000 0.00656 D85 -3.02173 -0.00000 0.00000 -0.00006 -0.00006 -3.02179 D86 0.12081 -0.00000 0.00000 -0.00006 -0.00006 0.12076 D87 0.12779 -0.00000 0.00000 -0.00006 -0.00006 0.12772 D88 -3.01286 -0.00000 0.00000 -0.00006 -0.00006 -3.01292 D89 -3.13370 -0.00000 0.00000 -0.00000 -0.00000 -3.13370 D90 0.01647 -0.00000 0.00000 -0.00001 -0.00001 0.01647 D91 0.00695 -0.00000 0.00000 -0.00000 -0.00000 0.00695 D92 -3.12607 0.00000 0.00000 -0.00001 -0.00001 -3.12607 D93 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 0.00000 0.00000 0.00000 -0.00548 D96 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13749 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 -0.00000 0.00000 0.00001 0.00001 3.12956 D100 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00785 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 -0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.370720D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618144 5.312585 7.284436 2 9 0 -1.114003 7.942096 3.832623 3 9 0 3.890577 9.618390 3.870324 4 8 0 3.106235 5.627733 4.901544 5 1 0 3.255458 5.388007 3.965267 6 7 0 5.272898 7.439839 0.955618 7 7 0 4.363265 6.039329 2.465102 8 7 0 4.956402 7.080657 3.087588 9 7 0 2.048750 7.544109 8.478211 10 7 0 -0.372929 9.400901 15.457660 11 6 0 4.576214 6.301028 1.188003 12 6 0 5.490139 7.904725 2.173826 13 6 0 4.935429 7.172755 4.539296 14 6 0 3.532501 6.929907 5.061230 15 6 0 2.417079 8.010124 4.922023 16 6 0 1.059371 7.519454 4.584769 17 6 0 0.115824 8.375057 4.148253 18 6 0 0.349383 9.805968 4.257553 19 6 0 1.638385 10.186021 4.202711 20 6 0 2.662330 9.349264 4.360353 21 6 0 3.065467 7.582010 6.293758 22 6 0 2.282573 6.923121 7.359869 23 6 0 0.985129 5.532049 8.862346 24 6 0 1.313423 6.768398 9.347574 25 6 0 0.950697 7.317984 10.667574 26 6 0 0.329303 6.523613 11.640398 27 6 0 -0.014719 7.054629 12.873194 28 6 0 0.265969 8.398119 13.149938 29 6 0 0.891256 9.200894 12.189887 30 6 0 1.229569 8.659347 10.958772 31 6 0 -0.087935 8.953646 14.428298 32 1 0 4.216083 5.648199 0.406201 33 1 0 6.011104 8.812986 2.439967 34 1 0 0.827472 6.468498 4.705285 35 1 0 -0.477411 10.443477 4.565401 36 1 0 3.693261 8.374103 6.689690 37 1 0 0.411257 4.748227 9.334521 38 1 0 0.117253 5.478792 11.441283 39 1 0 -0.494838 6.436591 13.623345 40 1 0 1.106854 10.240116 12.411450 41 1 0 1.713526 9.271383 10.207099 42 1 0 5.320182 8.149282 4.822487 43 1 0 5.578073 6.392585 4.956272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127765 0.000000 3 F 5.946434 5.277993 0.000000 4 O 2.826996 4.930444 4.195707 0.000000 5 H 3.701807 5.062920 4.278847 0.977932 0.000000 6 N 7.611594 7.022957 3.892609 4.852678 4.163899 7 N 5.593731 5.957441 3.873986 2.772325 1.975335 8 N 5.646555 6.176324 2.861599 2.970613 2.555111 9 N 2.567143 5.634083 5.378437 4.193247 5.145054 10 N 9.353090 11.739625 12.348730 11.737673 12.702111 11 C 6.847897 6.485807 4.320861 4.050253 3.207990 12 C 6.915914 6.809383 2.893675 4.278801 3.812732 13 C 4.690460 6.138966 2.742329 2.421625 2.517367 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673692 3.695938 2.421526 2.480150 2.914406 16 C 3.531388 2.338355 3.596066 2.805104 3.122443 17 C 4.633718 1.341475 3.983953 4.130108 4.337425 18 C 5.564375 2.407506 3.567238 5.047039 5.296139 19 C 5.766093 3.570407 2.346286 4.839519 5.068752 20 C 5.092678 4.064396 1.349499 3.786784 4.024854 21 C 2.868184 4.863623 3.271190 2.399817 3.204937 22 C 1.743842 5.001650 4.693301 2.898243 3.850507 23 C 1.714255 5.959261 7.075315 4.494018 5.399678 24 C 2.543381 6.138783 6.690624 4.927725 5.886103 25 C 3.989077 7.167221 7.754829 6.383603 7.345587 26 C 4.701287 8.065766 9.090344 7.343439 8.292142 27 C 6.077432 9.150299 10.142775 8.678917 9.634462 28 C 6.764097 9.429986 10.036836 9.153041 10.117114 29 C 6.301648 8.686167 8.853550 8.413890 9.368668 30 C 4.985234 7.535834 7.631961 7.028697 7.982169 31 C 8.197731 10.693193 11.302267 10.584114 11.548467 32 H 7.360165 6.738853 5.279064 4.630366 3.695598 33 H 7.417532 7.311983 2.681647 4.964218 4.653020 34 H 2.934845 2.588892 4.472314 2.436834 2.758660 35 H 6.173375 2.683118 4.499247 6.012230 6.312864 36 H 3.746029 5.608855 3.088043 3.329357 4.065824 37 H 2.444979 6.542025 8.104418 5.261912 6.109639 38 H 4.422632 8.091697 9.417731 7.191966 8.108477 39 H 6.775681 9.925127 11.156932 9.470575 10.413584 40 H 7.129394 9.154747 9.004804 9.037162 9.974843 41 H 4.921701 7.099005 6.709298 6.585191 7.511234 42 H 5.273816 6.513179 2.260236 3.356489 3.552823 43 H 4.718876 6.960420 3.799045 2.588045 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185072 6.616557 6.142316 0.000000 10 N 15.685354 14.231594 13.667626 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815399 15.418377 12 C 1.321871 2.198724 1.341240 7.191556 14.597067 13 C 3.609427 2.431935 1.454778 4.897537 12.343175 14 C 4.488324 2.867608 2.438336 3.775516 11.377344 15 C 4.920700 3.702450 3.267602 3.605455 10.987177 16 C 5.561554 4.195173 4.197731 4.017258 11.127043 17 C 6.137015 5.131216 5.121687 4.814063 11.366351 18 C 6.382972 5.788929 5.479121 5.081122 11.230682 19 C 5.594177 5.257311 4.679319 5.042618 11.460178 20 C 4.696082 4.176221 3.468324 4.537821 11.505029 21 C 5.778296 4.326980 3.755864 2.409768 9.955302 22 C 7.086852 5.391578 5.042476 1.300380 8.874982 23 C 9.194615 7.252162 7.177535 2.308080 7.765984 24 C 9.303397 7.563167 7.249567 1.377761 6.863455 25 C 10.631009 8.975585 8.576606 2.459708 5.388456 26 C 11.808603 10.034612 9.740169 3.741301 4.831502 27 C 13.043615 11.336929 10.975920 4.879895 3.508956 28 C 13.216999 11.684068 11.179747 5.072738 2.596025 29 C 12.186422 10.799156 10.191794 4.226259 3.509489 30 C 10.858121 9.424807 8.850824 2.840422 4.833001 31 C 14.578862 13.092917 12.552495 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570247 16.176780 33 H 2.152620 3.226325 2.129031 7.332850 14.510750 34 H 5.896211 4.207664 4.476577 4.108945 11.209529 35 H 7.424178 6.873131 6.558873 5.486156 10.942541 36 H 6.020604 4.873112 4.030343 2.567511 9.719337 37 H 10.054170 8.029584 8.069866 3.351359 7.730146 38 H 11.848018 9.945584 9.786090 4.095853 5.635114 39 H 13.955092 12.176427 11.879942 5.845412 3.488081 40 H 12.507340 11.277441 10.570507 4.860658 3.489045 41 H 10.080356 8.798057 8.124221 2.466760 5.651413 42 H 3.931694 3.305277 2.069824 4.942956 12.127859 43 H 4.146697 2.794007 2.086120 5.117244 12.439596 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060383 3.622115 1.516442 0.000000 15 C 4.639589 4.124002 2.681372 1.558979 0.000000 16 C 5.038926 5.058931 3.891799 2.586688 1.482520 17 C 5.741059 5.744809 4.982674 3.820428 2.455131 18 C 6.290695 5.863788 5.295754 4.364615 2.818145 19 C 5.728218 4.914946 4.479237 3.863550 2.420393 20 C 4.797760 3.855398 3.152172 2.664904 1.472724 21 C 5.476496 4.791349 2.596610 1.470539 1.576499 22 C 6.613601 6.176331 3.880154 2.616507 2.672595 23 C 8.507806 8.406009 6.081574 4.784516 4.870059 24 C 8.800162 8.378476 6.033404 4.829404 4.727097 25 C 10.200041 9.648552 7.311290 6.184449 5.969982 26 C 11.284430 10.870036 8.489018 7.328779 7.190624 27 C 12.577292 12.062446 9.693904 8.580508 8.369453 28 C 12.886578 12.165953 9.871602 8.846077 8.513307 29 C 11.959498 11.097353 8.888207 7.934186 7.521164 30 C 10.593849 9.792711 7.559962 6.563191 6.186600 31 C 14.286220 13.505082 11.233793 10.244269 9.875960 32 H 1.080321 3.136817 4.463653 4.876407 5.404419 33 H 3.152183 1.080358 2.873085 4.069456 4.440969 34 H 5.143188 5.496498 4.171192 2.767088 2.224958 35 H 7.355667 6.912058 6.324330 5.354477 3.798218 36 H 5.945234 4.882839 2.758698 2.182529 2.210378 37 H 9.280291 9.329205 7.024290 5.723889 5.842382 38 H 11.211073 10.983570 8.586137 7.380700 7.361901 39 H 13.430253 13.002571 10.608944 9.474843 9.309580 40 H 12.390265 11.378761 9.275640 8.418254 7.923451 41 H 9.917766 8.981316 6.849006 5.938952 5.478849 42 H 4.144757 2.665352 1.087123 2.177080 2.908141 43 H 3.900250 3.168012 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366590 1.344980 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631793 2.650238 22 C 3.090795 4.137317 4.655361 4.585754 3.876529 23 C 4.717303 5.573244 6.314639 6.618035 6.136128 24 C 4.828347 5.572122 6.005374 6.185093 5.775188 25 C 6.087110 6.657023 6.902174 7.105843 6.843743 26 C 7.162862 7.720469 8.079644 8.393218 8.150237 27 C 8.370646 8.825258 9.051614 9.365664 9.214142 28 C 8.646597 9.002966 9.003527 9.226754 9.159914 29 C 7.790591 8.121033 7.973810 8.082305 8.028718 30 C 6.477363 6.906839 6.855348 6.938460 6.787336 31 C 10.013404 10.298330 10.215759 10.443254 10.444328 32 H 5.561192 6.184725 6.860854 6.453669 5.634478 33 H 5.549150 6.153401 6.028658 4.910516 3.897405 34 H 1.082964 2.109905 3.401139 3.837987 3.432855 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375734 3.700085 2.727557 37 H 5.537137 6.335499 7.166601 7.576999 7.139973 38 H 7.215515 7.847078 8.389535 8.767484 8.461533 39 H 9.234934 9.690610 9.989167 10.361333 10.210504 40 H 8.286205 8.528834 8.200505 8.226108 8.248230 41 H 5.925180 6.329744 6.127296 6.074116 5.923743 42 H 4.313665 5.252705 5.269972 4.253006 2.952575 43 H 4.671886 5.866792 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098635 4.722054 3.021735 2.507080 1.401264 27 C 7.283863 5.974245 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207206 4.267449 2.792432 29 C 6.489400 5.518431 4.953964 3.764838 2.422049 30 C 5.127722 4.132239 3.772896 2.485695 1.400650 31 C 8.831538 7.726903 6.621074 5.705512 4.230508 32 H 6.302925 7.329214 9.053117 9.467229 10.897095 33 H 5.004376 6.455925 8.790444 8.600208 9.774265 34 H 2.961719 3.061179 4.264146 4.677279 6.023761 35 H 4.871057 5.274416 6.687666 6.291461 7.003193 36 H 1.085495 2.131791 4.486834 3.912323 4.945767 37 H 4.931672 3.482992 1.080118 2.212502 2.944771 38 H 6.293846 4.840727 2.721574 2.734506 2.162378 39 H 8.228645 6.868905 5.067111 4.654258 3.406319 40 H 6.951824 6.156561 5.897190 4.634958 3.406515 41 H 4.471684 3.734282 4.039992 2.676527 2.147024 42 H 2.751395 4.143531 6.477889 6.199788 7.344964 43 H 3.084929 4.113280 6.090408 6.132863 7.408640 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400122 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455694 3.722907 32 H 11.919755 13.240228 13.622345 12.748778 11.372908 33 H 11.053145 12.175984 12.160681 11.019267 9.770196 34 H 6.953201 8.232107 8.680489 7.968019 6.638344 35 H 8.128450 8.984309 8.856092 7.845384 6.853619 36 H 6.264985 7.329792 7.313119 6.227919 4.937227 37 H 2.911319 4.245368 5.282067 5.311286 4.313315 38 H 1.084556 2.133318 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604393 9.719739 9.744405 8.660245 7.392380 43 H 8.499664 9.715724 9.968790 9.065210 7.750981 31 32 33 34 35 31 C 0.000000 32 H 15.035616 0.000000 33 H 13.451325 4.168234 0.000000 34 H 10.077247 5.535132 6.123588 0.000000 35 H 9.982385 7.894461 7.019744 4.186018 0.000000 36 H 8.632460 6.869216 4.860572 3.972650 5.117560 37 H 6.624297 9.746873 9.768081 4.956046 7.481317 38 H 4.586826 11.772940 11.264014 6.845261 8.501733 39 H 2.673777 14.053726 13.154561 9.015615 9.904635 40 H 2.673985 13.224183 11.203520 8.584180 8.006981 41 H 4.600515 10.744666 8.888624 6.237886 6.164638 42 H 11.052888 5.194038 2.567933 4.798251 6.240314 43 H 11.330576 4.807522 3.518187 4.757832 7.295985 36 37 38 39 40 36 H 0.000000 37 H 5.560005 0.000000 38 H 6.614250 2.249135 0.000000 39 H 8.328848 4.697403 2.460372 0.000000 40 H 6.550576 6.333419 4.958905 4.301268 0.000000 41 H 4.134807 4.787090 4.295933 4.958190 2.483075 42 H 2.486737 7.484862 8.832352 10.686574 8.928387 43 H 3.237849 6.969144 8.527071 10.583022 9.506576 41 42 43 41 H 0.000000 42 H 6.577319 0.000000 43 H 7.126948 1.780559 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): 0.3272164 0.0637436 0.0618389 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 2865.8972119270 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000024 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2819. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3308 2657. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2819. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2480 2422. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000020 -0.000000114 -0.000001068 2 9 -0.000000156 0.000001464 0.000000337 3 9 -0.000000232 0.000001292 0.000000903 4 8 -0.000000166 0.000000828 -0.000000911 5 1 -0.000000224 0.000001384 -0.000001070 6 7 -0.000000300 0.000002660 -0.000000179 7 7 -0.000000312 0.000002045 -0.000000767 8 7 -0.000000168 0.000001708 -0.000000568 9 7 0.000000041 -0.000000711 0.000000057 10 7 0.000000461 -0.000003919 0.000000996 11 6 -0.000000287 0.000002651 -0.000000821 12 6 -0.000000248 0.000002157 0.000000089 13 6 -0.000000133 0.000001038 -0.000000295 14 6 -0.000000041 0.000000910 -0.000000372 15 6 -0.000000108 0.000000941 0.000000232 16 6 -0.000000142 0.000001063 -0.000000012 17 6 -0.000000159 0.000001428 0.000000439 18 6 -0.000000072 0.000001307 0.000001093 19 6 -0.000000048 0.000000993 0.000001288 20 6 0.000000033 0.000001434 0.000000675 21 6 -0.000000054 0.000000244 0.000000044 22 6 0.000000011 -0.000000295 -0.000000417 23 6 0.000000058 -0.000000811 -0.000000815 24 6 0.000000102 -0.000001160 -0.000000352 25 6 0.000000205 -0.000001686 -0.000000102 26 6 0.000000243 -0.000002160 -0.000000343 27 6 0.000000316 -0.000002630 -0.000000105 28 6 0.000000334 -0.000002891 0.000000466 29 6 0.000000251 -0.000002471 0.000000892 30 6 0.000000190 -0.000001859 0.000000546 31 6 0.000000460 -0.000003465 0.000000605 32 1 -0.000000387 0.000002976 -0.000001008 33 1 -0.000000207 0.000001944 0.000000344 34 1 -0.000000147 0.000000989 -0.000000448 35 1 -0.000000060 0.000001166 0.000001491 36 1 0.000000020 0.000000080 0.000000252 37 1 0.000000055 -0.000001100 -0.000001247 38 1 0.000000199 -0.000002090 -0.000000879 39 1 0.000000338 -0.000003066 -0.000000417 40 1 0.000000327 -0.000002533 0.000001265 41 1 0.000000198 -0.000001510 0.000000809 42 1 -0.000000074 0.000000925 0.000000089 43 1 -0.000000136 0.000000844 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003919 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000040 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 225 DE= 3.64D-12 DEPred=-1.37D-11 R=-2.65D-01 Trust test=-2.65D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.71444379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.31538 0.68462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 -0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 -0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R18 2.86566 0.00000 -0.00000 0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 -0.00000 0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 -0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 -0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 -0.00000 0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 0.00000 -0.00000 0.00000 2.04651 R28 2.74759 -0.00000 0.00000 -0.00000 0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 0.00000 -0.00000 2.54164 R30 2.05692 0.00000 -0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.575130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618129 5.312588 7.284431 2 9 0 -1.114000 7.942117 3.832617 3 9 0 3.890589 9.618386 3.870327 4 8 0 3.106226 5.627732 4.901542 5 1 0 3.255446 5.388007 3.965264 6 7 0 5.272905 7.439834 0.955622 7 7 0 4.363256 6.039329 2.465100 8 7 0 4.956402 7.080649 3.087590 9 7 0 2.048748 7.544108 8.478211 10 7 0 -0.372929 9.400897 15.457662 11 6 0 4.576210 6.301029 1.188002 12 6 0 5.490148 7.904714 2.173831 13 6 0 4.935428 7.172745 4.539298 14 6 0 3.532498 6.929903 5.061230 15 6 0 2.417081 8.010126 4.922023 16 6 0 1.059371 7.519463 4.584767 17 6 0 0.115830 8.375072 4.148250 18 6 0 0.349396 9.805981 4.257553 19 6 0 1.638399 10.186028 4.202712 20 6 0 2.662340 9.349265 4.360355 21 6 0 3.065466 7.582008 6.293759 22 6 0 2.282567 6.923121 7.359868 23 6 0 0.985117 5.532053 8.862342 24 6 0 1.313419 6.768399 9.347573 25 6 0 0.950695 7.317983 10.667574 26 6 0 0.329344 6.523600 11.640414 27 6 0 -0.014678 7.054614 12.873211 28 6 0 0.265969 8.398117 13.149939 29 6 0 0.891215 9.200904 12.189872 30 6 0 1.229527 8.659358 10.958757 31 6 0 -0.087935 8.953643 14.428299 32 1 0 4.216073 5.648206 0.406198 33 1 0 6.011122 8.812970 2.439975 34 1 0 0.827467 6.468507 4.705280 35 1 0 -0.477396 10.443494 4.565401 36 1 0 3.693264 8.374098 6.689692 37 1 0 0.411237 4.748235 9.334514 38 1 0 0.117330 5.478769 11.441312 39 1 0 -0.494764 6.436567 13.623375 40 1 0 1.106781 10.240135 12.411423 41 1 0 1.713453 9.271404 10.207071 42 1 0 5.320186 8.149269 4.822491 43 1 0 5.578067 6.392571 4.956273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127764 0.000000 3 F 5.946433 5.277993 0.000000 4 O 2.826996 4.930444 4.195706 0.000000 5 H 3.701806 5.062917 4.278846 0.977932 0.000000 6 N 7.611596 7.022958 3.892608 4.852680 4.163902 7 N 5.593731 5.957435 3.873981 2.772325 1.975336 8 N 5.646555 6.176323 2.861598 2.970614 2.555112 9 N 2.567143 5.634086 5.378438 4.193246 5.145054 10 N 9.353089 11.739629 12.348733 11.737673 12.702110 11 C 6.847898 6.485803 4.320857 4.050255 3.207991 12 C 6.915916 6.809387 2.893676 4.278802 3.812734 13 C 4.690460 6.138966 2.742329 2.421625 2.517368 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673691 3.695938 2.421526 2.480150 2.914404 16 C 3.531388 2.338355 3.596066 2.805104 3.122440 17 C 4.633718 1.341475 3.983953 4.130108 4.337422 18 C 5.564374 2.407507 3.567238 5.047039 5.296136 19 C 5.766092 3.570407 2.346286 4.839519 5.068750 20 C 5.092677 4.064396 1.349499 3.786783 4.024852 21 C 2.868184 4.863623 3.271190 2.399817 3.204936 22 C 1.743842 5.001651 4.693301 2.898243 3.850507 23 C 1.714255 5.959264 7.075316 4.494017 5.399678 24 C 2.543381 6.138787 6.690624 4.927725 5.886103 25 C 3.989076 7.167226 7.754830 6.383603 7.345586 26 C 4.701287 8.065799 9.090347 7.343436 8.292139 27 C 6.077432 9.150328 10.142778 8.678914 9.634460 28 C 6.764096 9.429991 10.036838 9.153040 10.117113 29 C 6.301647 8.686146 8.853550 8.413892 9.368668 30 C 4.985233 7.535809 7.631960 7.028699 7.982169 31 C 8.197730 10.693197 11.302270 10.584113 11.548466 32 H 7.360166 6.738847 5.279059 4.630367 3.695599 33 H 7.417534 7.311990 2.681653 4.964220 4.653023 34 H 2.934845 2.588891 4.472314 2.436834 2.758657 35 H 6.173373 2.683118 4.499247 6.012229 6.312862 36 H 3.746029 5.608856 3.088042 3.329357 4.065824 37 H 2.444979 6.542025 8.104418 5.261912 6.109639 38 H 4.422632 8.091754 9.417734 7.191960 8.108472 39 H 6.775681 9.925173 11.156936 9.470571 10.413581 40 H 7.129393 9.154707 9.004803 9.037166 9.974844 41 H 4.921700 7.098954 6.709295 6.585196 7.511236 42 H 5.273816 6.513180 2.260237 3.356489 3.552824 43 H 4.718876 6.960420 3.799045 2.588044 2.717685 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185072 6.616555 6.142316 0.000000 10 N 15.685356 14.231593 13.667626 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418377 12 C 1.321871 2.198724 1.341240 7.191556 14.597069 13 C 3.609427 2.431935 1.454778 4.897537 12.343176 14 C 4.488325 2.867607 2.438336 3.775516 11.377345 15 C 4.920701 3.702446 3.267602 3.605456 10.987179 16 C 5.561555 4.195168 4.197731 4.017260 11.127045 17 C 6.137017 5.131210 5.121686 4.814066 11.366354 18 C 6.382973 5.788923 5.479120 5.081124 11.230685 19 C 5.594177 5.257305 4.679318 5.042619 11.460182 20 C 4.696082 4.176216 3.468323 4.537822 11.505032 21 C 5.778296 4.326978 3.755865 2.409768 9.955302 22 C 7.086853 5.391577 5.042476 1.300380 8.874982 23 C 9.194617 7.252162 7.177536 2.308080 7.765983 24 C 9.303398 7.563166 7.249567 1.377761 6.863454 25 C 10.631009 8.975584 8.576606 2.459708 5.388456 26 C 11.808601 10.034607 9.740163 3.741299 4.831502 27 C 13.043614 11.336926 10.975915 4.879894 3.508956 28 C 13.217000 11.684067 11.179747 5.072738 2.596025 29 C 12.186425 10.799158 10.191799 4.226261 3.509489 30 C 10.858124 9.424808 8.850830 2.840425 4.833000 31 C 14.578864 13.092916 12.552495 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570247 16.176779 33 H 2.152620 3.226325 2.129031 7.332851 14.510753 34 H 5.896213 4.207660 4.476577 4.108948 11.209531 35 H 7.424180 6.873125 6.558873 5.486157 10.942544 36 H 6.020604 4.873111 4.030343 2.567511 9.719338 37 H 10.054171 8.029585 8.069867 3.351359 7.730143 38 H 11.848014 9.945577 9.786078 4.095848 5.635114 39 H 13.955089 12.176422 11.879934 5.845410 3.488081 40 H 12.507345 11.277444 10.570516 4.860661 3.489044 41 H 10.080360 8.798061 8.124232 2.466765 5.651412 42 H 3.931694 3.305277 2.069824 4.942956 12.127860 43 H 4.146697 2.794009 2.086120 5.117243 12.439596 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060383 3.622116 1.516442 0.000000 15 C 4.639586 4.124005 2.681372 1.558979 0.000000 16 C 5.038923 5.058934 3.891799 2.586688 1.482521 17 C 5.741055 5.744813 4.982674 3.820428 2.455131 18 C 6.290691 5.863792 5.295754 4.364615 2.818145 19 C 5.728213 4.914949 4.479237 3.863549 2.420393 20 C 4.797756 3.855400 3.152172 2.664904 1.472724 21 C 5.476496 4.791350 2.596611 1.470540 1.576499 22 C 6.613601 6.176333 3.880154 2.616507 2.672595 23 C 8.507806 8.406011 6.081574 4.784516 4.870060 24 C 8.800161 8.378476 6.033403 4.829403 4.727098 25 C 10.200041 9.648552 7.311289 6.184449 5.969984 26 C 11.284428 10.870031 8.489007 7.328775 7.190632 27 C 12.577291 12.062443 9.693896 8.580505 8.369460 28 C 12.886578 12.165954 9.871602 8.846077 8.513309 29 C 11.959498 11.097359 8.888215 7.934189 7.521160 30 C 10.593850 9.792717 7.559972 6.563194 6.186594 31 C 14.286220 13.505083 11.233793 10.244269 9.875962 32 H 1.080321 3.136817 4.463654 4.876407 5.404416 33 H 3.152183 1.080358 2.873084 4.069458 4.440974 34 H 5.143186 5.496501 4.171192 2.767089 2.224958 35 H 7.355663 6.912062 6.324330 5.354476 3.798217 36 H 5.945233 4.882839 2.758698 2.182528 2.210378 37 H 9.280293 9.329207 7.024290 5.723890 5.842382 38 H 11.211070 10.983561 8.586118 7.380692 7.361913 39 H 13.430251 13.002565 10.608930 9.474838 9.309590 40 H 12.390266 11.378770 9.275655 8.418259 7.923443 41 H 9.917767 8.981326 6.849025 5.938959 5.478837 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900251 3.168011 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631792 2.650238 22 C 3.090796 4.137318 4.655362 4.585754 3.876530 23 C 4.717305 5.573246 6.314640 6.618036 6.136129 24 C 4.828350 5.572125 6.005377 6.185094 5.775189 25 C 6.087113 6.657027 6.902178 7.105846 6.843745 26 C 7.162880 7.720496 8.079670 8.393236 8.150247 27 C 8.370662 8.825281 9.051637 9.365680 9.214151 28 C 8.646600 9.002970 9.003531 9.226757 9.159916 29 C 7.790581 8.121016 7.973792 8.082293 8.028713 30 C 6.477350 6.906818 6.855327 6.938446 6.787329 31 C 10.013407 10.298333 10.215763 10.443257 10.444330 32 H 5.561187 6.184719 6.860847 6.453662 5.634472 33 H 5.549155 6.153408 6.028666 4.910523 3.897411 34 H 1.082964 2.109905 3.401139 3.837987 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375733 3.700084 2.727557 37 H 5.537137 6.335499 7.166600 7.576998 7.139973 38 H 7.215545 7.847122 8.389578 8.767512 8.461547 39 H 9.234958 9.690646 9.989203 10.361357 10.210517 40 H 8.286185 8.528803 8.200471 8.226085 8.248219 41 H 5.925152 6.329702 6.127250 6.074084 5.923727 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098632 4.722052 3.021736 2.507080 1.401264 27 C 7.283861 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267448 2.792432 29 C 6.489402 5.518432 4.953962 3.764837 2.422049 30 C 5.127725 4.132241 3.772894 2.485695 1.400650 31 C 8.831538 7.726903 6.621072 5.705511 4.230507 32 H 6.302924 7.329214 9.053117 9.467229 10.897095 33 H 5.004379 6.455927 8.790446 8.600209 9.774267 34 H 2.961720 3.061180 4.264149 4.677282 6.023765 35 H 4.871057 5.274416 6.687667 6.291463 7.003197 36 H 1.085495 2.131791 4.486834 3.912322 4.945766 37 H 4.931673 3.482992 1.080118 2.212502 2.944770 38 H 6.293840 4.840723 2.721577 2.734505 2.162378 39 H 8.228642 6.868903 5.067112 4.654258 3.406319 40 H 6.951828 6.156563 5.897187 4.634958 3.406515 41 H 4.471690 3.734286 4.039989 2.676527 2.147024 42 H 2.751396 4.143531 6.477888 6.199787 7.344963 43 H 3.084930 4.113280 6.090407 6.132861 7.408638 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919756 13.240229 13.622344 12.748777 11.372906 33 H 11.053140 12.175981 12.160683 11.019275 9.770204 34 H 6.953219 8.232122 8.680492 7.968009 6.638332 35 H 8.128481 8.984337 8.856096 7.845360 6.853592 36 H 6.264978 7.329787 7.313119 6.227926 4.937235 37 H 2.911322 4.245370 5.282064 5.311281 4.313310 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604381 9.719729 9.744405 8.660255 7.392391 43 H 8.499647 9.715709 9.968789 9.065223 7.750996 31 32 33 34 35 31 C 0.000000 32 H 15.035615 0.000000 33 H 13.451327 4.168234 0.000000 34 H 10.077250 5.535128 6.123592 0.000000 35 H 9.982389 7.894454 7.019752 4.186019 0.000000 36 H 8.632461 6.869214 4.860573 3.972650 5.117559 37 H 6.624294 9.746874 9.768084 4.956046 7.481315 38 H 4.586826 11.772941 11.264003 6.845291 8.501784 39 H 2.673777 14.053728 13.154554 9.015638 9.904678 40 H 2.673985 13.224180 11.203533 8.584162 8.006936 41 H 4.600515 10.744663 8.888639 6.237861 6.164580 42 H 11.052888 5.194037 2.567932 4.798252 6.240314 43 H 11.330576 4.807523 3.518185 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614237 2.249146 0.000000 39 H 8.328839 4.697406 2.460373 0.000000 40 H 6.550588 6.333413 4.958905 4.301268 0.000000 41 H 4.134824 4.787084 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832331 10.686559 8.928404 43 H 3.237850 6.969144 8.527040 10.582999 9.506599 41 42 43 41 H 0.000000 42 H 6.577341 0.000000 43 H 7.126977 1.780559 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): 0.3272165 0.0637436 0.0618389 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 2865.8972335436 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000031 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1794. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2460 1744. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1794 1302. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 -0.000000017 -0.000000163 -0.000001013 2 9 -0.000000176 0.000001472 0.000000333 3 9 -0.000000028 0.000001388 0.000000818 4 8 -0.000000146 0.000000891 -0.000000922 5 1 -0.000000204 0.000001352 -0.000001092 6 7 -0.000000340 0.000002662 -0.000000337 7 7 -0.000000219 0.000002059 -0.000000825 8 7 -0.000000274 0.000001583 -0.000000398 9 7 0.000000097 -0.000000668 -0.000000059 10 7 0.000000466 -0.000003901 0.000001015 11 6 -0.000000303 0.000002648 -0.000000687 12 6 -0.000000231 0.000002167 0.000000036 13 6 -0.000000128 0.000001041 -0.000000326 14 6 -0.000000062 0.000000893 -0.000000368 15 6 -0.000000187 0.000000770 0.000000221 16 6 -0.000000155 0.000001120 -0.000000015 17 6 -0.000000002 0.000001429 0.000000483 18 6 -0.000000123 0.000001234 0.000001151 19 6 -0.000000283 0.000001313 0.000001216 20 6 -0.000000007 0.000001164 0.000000830 21 6 -0.000000030 0.000000255 -0.000000070 22 6 -0.000000019 -0.000000220 -0.000000269 23 6 0.000000050 -0.000000974 -0.000000895 24 6 0.000000138 -0.000001115 -0.000000449 25 6 0.000000174 -0.000001718 -0.000000037 26 6 0.000000127 -0.000002210 -0.000000279 27 6 0.000000299 -0.000002480 -0.000000105 28 6 0.000000300 -0.000002782 0.000000628 29 6 0.000000222 -0.000002564 0.000001054 30 6 0.000000281 -0.000001743 0.000000595 31 6 0.000000531 -0.000003618 0.000000322 32 1 -0.000000369 0.000002981 -0.000001002 33 1 -0.000000188 0.000002024 0.000000369 34 1 -0.000000132 0.000001065 -0.000000447 35 1 -0.000000009 0.000001123 0.000001448 36 1 0.000000015 0.000000077 0.000000274 37 1 0.000000068 -0.000001089 -0.000001233 38 1 0.000000148 -0.000002058 -0.000000915 39 1 0.000000290 -0.000003050 -0.000000468 40 1 0.000000390 -0.000002584 0.000001260 41 1 0.000000261 -0.000001538 0.000000798 42 1 -0.000000089 0.000000913 0.000000093 43 1 -0.000000136 0.000000852 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003901 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 0.000000428 RMS 0.000000070 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 226 DE= 2.23D-11 DEPred=-1.58D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.12996372D-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: 0.24756 0.75244 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 0.00000 2.74913 R13 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-0.00000 0.00000 -0.00000 0.01647 D91 0.00695 0.00000 -0.00000 0.00000 -0.00000 0.00695 D92 -3.12607 -0.00000 -0.00000 -0.00000 -0.00000 -3.12607 D93 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 D94 -0.00504 -0.00000 0.00000 -0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 0.00000 -0.00000 0.00000 -0.00548 D96 3.13748 -0.00000 0.00000 -0.00000 0.00000 3.13749 D97 -0.00358 -0.00000 0.00000 -0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D99 3.12956 0.00000 0.00000 0.00000 0.00000 3.12956 D100 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00785 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.179409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618153 5.312580 7.284439 2 9 0 -1.114003 7.942104 3.832638 3 9 0 3.890581 9.618386 3.870320 4 8 0 3.106234 5.627730 4.901543 5 1 0 3.255450 5.388008 3.965264 6 7 0 5.272898 7.439839 0.955615 7 7 0 4.363250 6.039336 2.465095 8 7 0 4.956400 7.080654 3.087584 9 7 0 2.048753 7.544107 8.478211 10 7 0 -0.372946 9.400907 15.457651 11 6 0 4.576201 6.301036 1.187996 12 6 0 5.490146 7.904719 2.173824 13 6 0 4.935431 7.172750 4.539292 14 6 0 3.532504 6.929904 5.061229 15 6 0 2.417083 8.010123 4.922026 16 6 0 1.059373 7.519456 4.584776 17 6 0 0.115826 8.375062 4.148265 18 6 0 0.349389 9.805973 4.257568 19 6 0 1.638391 10.186021 4.202720 20 6 0 2.662336 9.349263 4.360356 21 6 0 3.065474 7.582006 6.293760 22 6 0 2.282579 6.923118 7.359870 23 6 0 0.985136 5.532046 8.862348 24 6 0 1.313428 6.768396 9.347575 25 6 0 0.950698 7.317983 10.667572 26 6 0 0.329316 6.523610 11.640401 27 6 0 -0.014711 7.054627 12.873196 28 6 0 0.265961 8.398122 13.149932 29 6 0 0.891237 9.200900 12.189877 30 6 0 1.229554 8.659351 10.958765 31 6 0 -0.087949 8.953651 14.428290 32 1 0 4.216061 5.648215 0.406193 33 1 0 6.011123 8.812972 2.439967 34 1 0 0.827473 6.468500 4.705290 35 1 0 -0.477402 10.443483 4.565422 36 1 0 3.693270 8.374098 6.689691 37 1 0 0.411264 4.748224 9.334523 38 1 0 0.117278 5.478785 11.441292 39 1 0 -0.494822 6.436587 13.623350 40 1 0 1.106822 10.240125 12.411436 41 1 0 1.713503 9.271389 10.207088 42 1 0 5.320187 8.149275 4.822484 43 1 0 5.578073 6.392577 4.956265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127768 0.000000 3 F 5.946436 5.277992 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701804 5.062916 4.278843 0.977932 0.000000 6 N 7.611597 7.022966 3.892605 4.852682 4.163904 7 N 5.593729 5.957432 3.873973 2.772325 1.975336 8 N 5.646554 6.176326 2.861595 2.970614 2.555113 9 N 2.567143 5.634073 5.378440 4.193247 5.145053 10 N 9.353090 11.739599 12.348733 11.737673 12.702109 11 C 6.847898 6.485804 4.320850 4.050255 3.207993 12 C 6.915917 6.809395 2.893677 4.278804 3.812736 13 C 4.690458 6.138967 2.742329 2.421625 2.517369 14 C 3.350095 4.911620 2.962165 1.379442 1.911895 15 C 3.673693 3.695939 2.421526 2.480150 2.914402 16 C 3.531390 2.338355 3.596066 2.805104 3.122439 17 C 4.633721 1.341475 3.983952 4.130109 4.337421 18 C 5.564377 2.407507 3.567238 5.047040 5.296135 19 C 5.766093 3.570406 2.346286 4.839518 5.068747 20 C 5.092679 4.064397 1.349499 3.786784 4.024850 21 C 2.868184 4.863622 3.271193 2.399817 3.204936 22 C 1.743842 5.001647 4.693304 2.898243 3.850506 23 C 1.714255 5.959257 7.075317 4.494017 5.399676 24 C 2.543381 6.138773 6.690626 4.927725 5.886102 25 C 3.989076 7.167206 7.754831 6.383603 7.345586 26 C 4.701287 8.065758 9.090347 7.343438 8.292140 27 C 6.077432 9.150286 10.142778 8.678916 9.634461 28 C 6.764097 9.429964 10.036838 9.153041 10.117113 29 C 6.301647 8.686138 8.853552 8.413891 9.368667 30 C 4.985234 7.535806 7.631963 7.028697 7.982167 31 C 8.197731 10.693168 11.302269 10.584114 11.548465 32 H 7.360166 6.738845 5.279050 4.630367 3.695600 33 H 7.417536 7.312002 2.681660 4.964222 4.653025 34 H 2.934848 2.588892 4.472313 2.436835 2.758655 35 H 6.173376 2.683119 4.499247 6.012229 6.312860 36 H 3.746029 5.608855 3.088047 3.329357 4.065824 37 H 2.444979 6.542021 8.104420 5.261911 6.109637 38 H 4.422632 8.091699 9.417734 7.191965 8.108474 39 H 6.775681 9.925120 11.156935 9.470574 10.413582 40 H 7.129394 9.154711 9.004806 9.037163 9.974841 41 H 4.921701 7.098971 6.709299 6.585192 7.511233 42 H 5.273814 6.513180 2.260238 3.356490 3.552824 43 H 4.718873 6.960421 3.799045 2.588044 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616554 6.142317 0.000000 10 N 15.685356 14.231592 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418375 12 C 1.321871 2.198724 1.341240 7.191559 14.597072 13 C 3.609427 2.431936 1.454778 4.897539 12.343181 14 C 4.488327 2.867605 2.438336 3.775517 11.377345 15 C 4.920703 3.702442 3.267602 3.605452 10.987171 16 C 5.561560 4.195165 4.197732 4.017252 11.127030 17 C 6.137023 5.131207 5.121688 4.814055 11.366330 18 C 6.382979 5.788919 5.479121 5.081112 11.230660 19 C 5.594180 5.257299 4.679318 5.042611 11.460164 20 C 4.696083 4.176211 3.468322 4.537818 11.505023 21 C 5.778298 4.326977 3.755865 2.409768 9.955302 22 C 7.086854 5.391576 5.042477 1.300380 8.874982 23 C 9.194618 7.252161 7.177536 2.308080 7.765983 24 C 9.303399 7.563165 7.249568 1.377761 6.863454 25 C 10.631011 8.975583 8.576608 2.459708 5.388456 26 C 11.808605 10.034609 9.740169 3.741301 4.831501 27 C 13.043617 11.336927 10.975920 4.879895 3.508956 28 C 13.217001 11.684066 11.179750 5.072738 2.596025 29 C 12.186424 10.799155 10.191797 4.226260 3.509488 30 C 10.858123 9.424805 8.850828 2.840423 4.833000 31 C 14.578864 13.092915 12.552497 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570245 16.176775 33 H 2.152619 3.226325 2.129031 7.332856 14.510758 34 H 5.896217 4.207657 4.476578 4.108940 11.209518 35 H 7.424186 6.873121 6.558874 5.486142 10.942510 36 H 6.020605 4.873109 4.030343 2.567513 9.719340 37 H 10.054172 8.029583 8.069866 3.351359 7.730145 38 H 11.848020 9.945582 9.786088 4.095852 5.635113 39 H 13.955093 12.176425 11.879942 5.845411 3.488080 40 H 12.507342 11.277439 10.570512 4.860659 3.489044 41 H 10.080358 8.798055 8.124226 2.466762 5.651412 42 H 3.931693 3.305277 2.069824 4.942959 12.127866 43 H 4.146696 2.794012 2.086120 5.117248 12.439606 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060383 3.622118 1.516442 0.000000 15 C 4.639585 4.124008 2.681372 1.558979 0.000000 16 C 5.038922 5.058940 3.891799 2.586688 1.482521 17 C 5.741055 5.744820 4.982674 3.820428 2.455131 18 C 6.290690 5.863799 5.295754 4.364615 2.818145 19 C 5.728210 4.914955 4.479236 3.863548 2.420392 20 C 4.797752 3.855404 3.152172 2.664904 1.472724 21 C 5.476495 4.791352 2.596611 1.470540 1.576498 22 C 6.613601 6.176335 3.880155 2.616507 2.672594 23 C 8.507806 8.406012 6.081574 4.784516 4.870058 24 C 8.800161 8.378479 6.033406 4.829404 4.727094 25 C 10.200040 9.648555 7.311293 6.184449 5.969979 26 C 11.284429 10.870038 8.489018 7.328779 7.190623 27 C 12.577291 12.062449 9.693906 8.580508 8.369450 28 C 12.886576 12.165957 9.871606 8.846078 8.513302 29 C 11.959496 11.097359 8.888214 7.934188 7.521158 30 C 10.593847 9.792717 7.559969 6.563192 6.186593 31 C 14.286218 13.505086 11.233798 10.244269 9.875955 32 H 1.080321 3.136817 4.463654 4.876406 5.404413 33 H 3.152182 1.080358 2.873084 4.069461 4.440981 34 H 5.143186 5.496505 4.171192 2.767089 2.224958 35 H 7.355662 6.912069 6.324329 5.354476 3.798217 36 H 5.945233 4.882841 2.758698 2.182529 2.210378 37 H 9.280292 9.329208 7.024290 5.723889 5.842381 38 H 11.211073 10.983571 8.586134 7.380698 7.361902 39 H 13.430252 13.002573 10.608944 9.474842 9.309578 40 H 12.390262 11.378767 9.275650 8.418256 7.923443 41 H 9.917764 8.981323 6.849016 5.938955 5.478841 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900253 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732627 4.058229 3.631791 2.650238 22 C 3.090793 4.137314 4.655358 4.585752 3.876529 23 C 4.717301 5.573241 6.314635 6.618033 6.136128 24 C 4.828342 5.572113 6.005366 6.185087 5.775186 25 C 6.087102 6.657011 6.902161 7.105834 6.843740 26 C 7.162858 7.720463 8.079637 8.393214 8.150236 27 C 8.370641 8.825248 9.051603 9.365657 9.214140 28 C 8.646587 9.002949 9.003508 9.226742 9.159909 29 C 7.790577 8.121009 7.973785 8.082288 8.028711 30 C 6.477349 6.906816 6.855324 6.938444 6.787329 31 C 10.013392 10.298311 10.215738 10.443240 10.444322 32 H 5.561185 6.184717 6.860844 6.453657 5.634467 33 H 5.549164 6.153419 6.028678 4.910534 3.897419 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700084 2.727558 37 H 5.537135 6.335496 7.166598 7.576997 7.139973 38 H 7.215517 7.847080 8.389536 8.767484 8.461534 39 H 9.234931 9.690604 9.989161 10.361329 10.210504 40 H 8.286187 8.528805 8.200473 8.226087 8.248220 41 H 5.925162 6.329716 6.127265 6.074095 5.923734 42 H 4.313666 5.252706 5.269972 4.253006 2.952576 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098634 4.722053 3.021735 2.507080 1.401264 27 C 7.283862 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267449 2.792432 29 C 6.489401 5.518432 4.953964 3.764838 2.422049 30 C 5.127723 4.132240 3.772895 2.485695 1.400650 31 C 8.831538 7.726902 6.621073 5.705511 4.230507 32 H 6.302923 7.329212 9.053116 9.467227 10.897092 33 H 5.004382 6.455931 8.790449 8.600214 9.774272 34 H 2.961719 3.061178 4.264145 4.677275 6.023755 35 H 4.871054 5.274411 6.687660 6.291448 7.003175 36 H 1.085495 2.131791 4.486835 3.912324 4.945768 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293845 4.840725 2.721574 2.734505 2.162378 39 H 8.228644 6.868904 5.067111 4.654258 3.406319 40 H 6.951825 6.156562 5.897189 4.634958 3.406515 41 H 4.471686 3.734284 4.039992 2.676527 2.147024 42 H 2.751396 4.143531 6.477889 6.199790 7.344967 43 H 3.084930 4.113280 6.090408 6.132866 7.408645 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919754 13.240226 13.622341 12.748773 11.372903 33 H 11.053149 12.175990 12.160689 11.019277 9.770205 34 H 6.953198 8.232102 8.680480 7.968006 6.638331 35 H 8.128440 8.984294 8.856066 7.845349 6.853587 36 H 6.264985 7.329793 7.313122 6.227924 4.937232 37 H 2.911320 4.245369 5.282066 5.311284 4.313314 38 H 1.084557 2.133318 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604393 9.719741 9.744410 8.660254 7.392388 43 H 8.499665 9.715727 9.968798 9.065222 7.750993 31 32 33 34 35 31 C 0.000000 32 H 15.035611 0.000000 33 H 13.451333 4.168234 0.000000 34 H 10.077237 5.535127 6.123599 0.000000 35 H 9.982356 7.894452 7.019764 4.186019 0.000000 36 H 8.632463 6.869213 4.860576 3.972650 5.117556 37 H 6.624295 9.746873 9.768086 4.956044 7.481311 38 H 4.586826 11.772940 11.264016 6.845263 8.501732 39 H 2.673777 14.053725 13.154565 9.015613 9.904624 40 H 2.673985 13.224177 11.203531 8.584164 8.006938 41 H 4.600514 10.744660 8.888636 6.237870 6.164597 42 H 11.052894 5.194037 2.567932 4.798252 6.240313 43 H 11.330585 4.807526 3.518181 4.757831 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614247 2.249138 0.000000 39 H 8.328847 4.697404 2.460372 0.000000 40 H 6.550583 6.333417 4.958905 4.301268 0.000000 41 H 4.134815 4.787089 4.295933 4.958190 2.483075 42 H 2.486738 7.484863 8.832349 10.686574 8.928398 43 H 3.237850 6.969143 8.527067 10.583022 9.506591 41 42 43 41 H 0.000000 42 H 6.577330 0.000000 43 H 7.126963 1.780559 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): 0.3272170 0.0637437 0.0618389 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 2865.8975869561 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000034 -0.000024 0.000016 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1678 202. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2190 182. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 -0.000000031 -0.000000150 -0.000001032 2 9 -0.000000122 0.000001517 0.000000336 3 9 -0.000000156 0.000001368 0.000000870 4 8 -0.000000138 0.000000883 -0.000000973 5 1 -0.000000207 0.000001344 -0.000001076 6 7 -0.000000310 0.000002712 -0.000000175 7 7 -0.000000275 0.000001980 -0.000000825 8 7 -0.000000179 0.000001789 -0.000000338 9 7 0.000000103 -0.000000735 0.000000030 10 7 0.000000472 -0.000003908 0.000000992 11 6 -0.000000329 0.000002606 -0.000000777 12 6 -0.000000235 0.000002107 -0.000000053 13 6 -0.000000113 0.000001040 -0.000000341 14 6 -0.000000094 0.000000852 -0.000000395 15 6 -0.000000104 0.000000973 0.000000132 16 6 -0.000000081 0.000001088 0.000000054 17 6 -0.000000214 0.000001264 0.000000460 18 6 -0.000000068 0.000001295 0.000001112 19 6 0.000000035 0.000001236 0.000001240 20 6 -0.000000133 0.000001187 0.000000772 21 6 -0.000000038 0.000000274 -0.000000002 22 6 0.000000011 -0.000000241 -0.000000374 23 6 0.000000060 -0.000000855 -0.000000893 24 6 0.000000070 -0.000001112 -0.000000288 25 6 0.000000206 -0.000001722 -0.000000095 26 6 0.000000234 -0.000002153 -0.000000435 27 6 0.000000307 -0.000002743 -0.000000122 28 6 0.000000326 -0.000002844 0.000000501 29 6 0.000000297 -0.000002411 0.000000782 30 6 0.000000223 -0.000001888 0.000000537 31 6 0.000000416 -0.000003449 0.000000744 32 1 -0.000000371 0.000002971 -0.000001001 33 1 -0.000000214 0.000001985 0.000000374 34 1 -0.000000140 0.000001055 -0.000000458 35 1 -0.000000095 0.000001162 0.000001468 36 1 -0.000000001 0.000000079 0.000000286 37 1 0.000000065 -0.000001092 -0.000001227 38 1 0.000000202 -0.000002065 -0.000000867 39 1 0.000000332 -0.000003071 -0.000000390 40 1 0.000000327 -0.000002526 0.000001281 41 1 0.000000188 -0.000001517 0.000000799 42 1 -0.000000105 0.000000891 0.000000099 43 1 -0.000000118 0.000000823 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003908 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000021 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 227 DE= -1.91D-11 DEPred=-3.18D-11 R= 6.01D-01 Trust test= 6.01D-01 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.03364278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.76450 0.23550 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 -0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 -0.00000 0.00000 -0.00000 2.60359 R15 2.18821 0.00000 -0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 0.00000 0.00000 2.86566 R19 2.05436 -0.00000 -0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 0.00000 -0.00000 0.00000 -0.00000 2.77892 R23 2.80156 -0.00000 -0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 -0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 -0.00000 0.00000 -0.00000 2.74759 R29 2.54164 0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 0.00000 -0.00000 0.00000 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0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.252631D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618146 5.312583 7.284437 2 9 0 -1.114002 7.942107 3.832632 3 9 0 3.890582 9.618386 3.870322 4 8 0 3.106232 5.627731 4.901543 5 1 0 3.255450 5.388008 3.965264 6 7 0 5.272899 7.439838 0.955617 7 7 0 4.363253 6.039334 2.465097 8 7 0 4.956401 7.080653 3.087586 9 7 0 2.048752 7.544107 8.478211 10 7 0 -0.372941 9.400904 15.457654 11 6 0 4.576204 6.301034 1.187998 12 6 0 5.490146 7.904718 2.173826 13 6 0 4.935430 7.172749 4.539294 14 6 0 3.532502 6.929904 5.061229 15 6 0 2.417082 8.010124 4.922025 16 6 0 1.059372 7.519458 4.584773 17 6 0 0.115827 8.375064 4.148261 18 6 0 0.349391 9.805975 4.257563 19 6 0 1.638393 10.186023 4.202717 20 6 0 2.662337 9.349263 4.360356 21 6 0 3.065471 7.582007 6.293759 22 6 0 2.282576 6.923119 7.359870 23 6 0 0.985131 5.532048 8.862346 24 6 0 1.313425 6.768397 9.347574 25 6 0 0.950697 7.317983 10.667573 26 6 0 0.329322 6.523608 11.640404 27 6 0 -0.014704 7.054624 12.873200 28 6 0 0.265963 8.398121 13.149934 29 6 0 0.891233 9.200901 12.189876 30 6 0 1.229548 8.659353 10.958763 31 6 0 -0.087944 8.953649 14.428293 32 1 0 4.216065 5.648211 0.406195 33 1 0 6.011120 8.812973 2.439969 34 1 0 0.827471 6.468501 4.705287 35 1 0 -0.477401 10.443485 4.565416 36 1 0 3.693268 8.374098 6.689691 37 1 0 0.411256 4.748227 9.334520 38 1 0 0.117289 5.478782 11.441296 39 1 0 -0.494809 6.436582 13.623356 40 1 0 1.106814 10.240127 12.411433 41 1 0 1.713492 9.271393 10.207084 42 1 0 5.320187 8.149274 4.822486 43 1 0 5.578072 6.392576 4.956267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127766 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701805 5.062917 4.278844 0.977932 0.000000 6 N 7.611596 7.022963 3.892605 4.852681 4.163903 7 N 5.593730 5.957434 3.873976 2.772325 1.975337 8 N 5.646554 6.176325 2.861596 2.970614 2.555113 9 N 2.567143 5.634077 5.378439 4.193247 5.145053 10 N 9.353089 11.739608 12.348732 11.737673 12.702110 11 C 6.847898 6.485804 4.320852 4.050255 3.207992 12 C 6.915916 6.809391 2.893676 4.278803 3.812735 13 C 4.690458 6.138967 2.742329 2.421625 2.517369 14 C 3.350095 4.911620 2.962164 1.379442 1.911895 15 C 3.673693 3.695939 2.421526 2.480150 2.914403 16 C 3.531389 2.338355 3.596066 2.805104 3.122439 17 C 4.633719 1.341475 3.983952 4.130109 4.337421 18 C 5.564376 2.407507 3.567238 5.047040 5.296136 19 C 5.766093 3.570407 2.346286 4.839518 5.068748 20 C 5.092679 4.064397 1.349499 3.786784 4.024851 21 C 2.868184 4.863622 3.271192 2.399817 3.204936 22 C 1.743842 5.001648 4.693303 2.898243 3.850506 23 C 1.714255 5.959258 7.075317 4.494017 5.399677 24 C 2.543381 6.138777 6.690625 4.927725 5.886102 25 C 3.989076 7.167212 7.754830 6.383603 7.345586 26 C 4.701287 8.065769 9.090347 7.343438 8.292140 27 C 6.077432 9.150297 10.142778 8.678916 9.634460 28 C 6.764097 9.429972 10.036838 9.153040 10.117113 29 C 6.301647 8.686142 8.853552 8.413892 9.368667 30 C 4.985233 7.535809 7.631962 7.028698 7.982168 31 C 8.197730 10.693176 11.302269 10.584113 11.548465 32 H 7.360166 6.738846 5.279053 4.630367 3.695600 33 H 7.417535 7.311997 2.681656 4.964221 4.653024 34 H 2.934847 2.588892 4.472314 2.436835 2.758655 35 H 6.173375 2.683119 4.499247 6.012229 6.312861 36 H 3.746029 5.608855 3.088046 3.329357 4.065824 37 H 2.444979 6.542022 8.104420 5.261912 6.109637 38 H 4.422632 8.091713 9.417734 7.191964 8.108474 39 H 6.775681 9.925133 11.156935 9.470573 10.413582 40 H 7.129393 9.154712 9.004805 9.037164 9.974842 41 H 4.921701 7.098969 6.709298 6.585193 7.511234 42 H 5.273815 6.513180 2.260238 3.356490 3.552824 43 H 4.718874 6.960421 3.799045 2.588044 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616555 6.142316 0.000000 10 N 15.685355 14.231593 13.667628 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418376 12 C 1.321871 2.198724 1.341240 7.191558 14.597070 13 C 3.609427 2.431936 1.454778 4.897538 12.343179 14 C 4.488326 2.867606 2.438336 3.775516 11.377345 15 C 4.920702 3.702444 3.267602 3.605454 10.987174 16 C 5.561558 4.195166 4.197731 4.017255 11.127035 17 C 6.137020 5.131209 5.121688 4.814058 11.366337 18 C 6.382976 5.788921 5.479121 5.081116 11.230667 19 C 5.594178 5.257301 4.679318 5.042614 11.460169 20 C 4.696082 4.176213 3.468323 4.537820 11.505026 21 C 5.778297 4.326977 3.755865 2.409768 9.955302 22 C 7.086853 5.391576 5.042476 1.300380 8.874982 23 C 9.194617 7.252161 7.177536 2.308080 7.765983 24 C 9.303398 7.563166 7.249568 1.377761 6.863454 25 C 10.631010 8.975583 8.576607 2.459708 5.388456 26 C 11.808603 10.034609 9.740168 3.741300 4.831501 27 C 13.043616 11.336927 10.975919 4.879894 3.508956 28 C 13.217000 11.684066 11.179749 5.072738 2.596025 29 C 12.186424 10.799156 10.191797 4.226260 3.509488 30 C 10.858123 9.424806 8.850828 2.840424 4.833000 31 C 14.578863 13.092916 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570245 16.176776 33 H 2.152619 3.226325 2.129031 7.332854 14.510756 34 H 5.896215 4.207658 4.476577 4.108943 11.209522 35 H 7.424183 6.873123 6.558873 5.486147 10.942520 36 H 6.020605 4.873110 4.030343 2.567513 9.719340 37 H 10.054172 8.029583 8.069866 3.351359 7.730144 38 H 11.848018 9.945581 9.786086 4.095851 5.635113 39 H 13.955092 12.176424 11.879940 5.845411 3.488080 40 H 12.507342 11.277441 10.570512 4.860659 3.489044 41 H 10.080358 8.798057 8.124227 2.466762 5.651412 42 H 3.931693 3.305277 2.069824 4.942958 12.127864 43 H 4.146697 2.794011 2.086120 5.117246 12.439603 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060383 3.622117 1.516442 0.000000 15 C 4.639585 4.124006 2.681372 1.558979 0.000000 16 C 5.038923 5.058937 3.891799 2.586688 1.482521 17 C 5.741055 5.744817 4.982674 3.820428 2.455131 18 C 6.290691 5.863796 5.295754 4.364615 2.818145 19 C 5.728211 4.914952 4.479237 3.863548 2.420392 20 C 4.797753 3.855402 3.152172 2.664904 1.472724 21 C 5.476495 4.791351 2.596611 1.470540 1.576499 22 C 6.613601 6.176334 3.880155 2.616507 2.672594 23 C 8.507806 8.406011 6.081574 4.784516 4.870059 24 C 8.800161 8.378478 6.033405 4.829404 4.727096 25 C 10.200040 9.648554 7.311292 6.184449 5.969980 26 C 11.284429 10.870036 8.489015 7.328778 7.190625 27 C 12.577291 12.062447 9.693903 8.580507 8.369453 28 C 12.886577 12.165956 9.871605 8.846077 8.513304 29 C 11.959497 11.097358 8.888214 7.934188 7.521159 30 C 10.593848 9.792716 7.559969 6.563193 6.186594 31 C 14.286218 13.505084 11.233797 10.244269 9.875957 32 H 1.080321 3.136817 4.463654 4.876406 5.404414 33 H 3.152182 1.080358 2.873084 4.069460 4.440977 34 H 5.143186 5.496503 4.171192 2.767089 2.224958 35 H 7.355663 6.912066 6.324329 5.354476 3.798217 36 H 5.945233 4.882840 2.758698 2.182529 2.210378 37 H 9.280292 9.329207 7.024290 5.723889 5.842382 38 H 11.211072 10.983568 8.586131 7.380697 7.361904 39 H 13.430252 13.002571 10.608940 9.474841 9.309581 40 H 12.390263 11.378767 9.275650 8.418257 7.923443 41 H 9.917765 8.981323 6.849017 5.938956 5.478840 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900253 3.168010 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090794 4.137315 4.655359 4.585752 3.876529 23 C 4.717302 5.573242 6.314637 6.618034 6.136128 24 C 4.828344 5.572116 6.005369 6.185089 5.775187 25 C 6.087105 6.657016 6.902166 7.105838 6.843742 26 C 7.162864 7.720472 8.079646 8.393220 8.150239 27 C 8.370646 8.825257 9.051612 9.365663 9.214143 28 C 8.646591 9.002955 9.003514 9.226746 9.159911 29 C 7.790579 8.121012 7.973788 8.082291 8.028712 30 C 6.477350 6.906818 6.855326 6.938446 6.787330 31 C 10.013397 10.298317 10.215745 10.443245 10.444324 32 H 5.561186 6.184718 6.860846 6.453659 5.634469 33 H 5.549160 6.153414 6.028672 4.910529 3.897415 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700084 2.727557 37 H 5.537136 6.335496 7.166598 7.576997 7.139973 38 H 7.215524 7.847090 8.389546 8.767491 8.461537 39 H 9.234938 9.690615 9.989172 10.361336 10.210507 40 H 8.286187 8.528806 8.200474 8.226088 8.248221 41 H 5.925161 6.329714 6.127263 6.074093 5.923733 42 H 4.313666 5.252706 5.269972 4.253007 2.952576 43 H 4.671886 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098634 4.722053 3.021735 2.507080 1.401264 27 C 7.283862 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267449 2.792432 29 C 6.489401 5.518432 4.953963 3.764838 2.422049 30 C 5.127723 4.132240 3.772895 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302923 7.329213 9.053117 9.467227 10.897093 33 H 5.004381 6.455929 8.790447 8.600212 9.774269 34 H 2.961720 3.061179 4.264146 4.677277 6.023758 35 H 4.871055 5.274412 6.687662 6.291452 7.003181 36 H 1.085495 2.131791 4.486835 3.912323 4.945768 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293844 4.840725 2.721575 2.734505 2.162378 39 H 8.228644 6.868904 5.067111 4.654258 3.406319 40 H 6.951825 6.156562 5.897189 4.634958 3.406515 41 H 4.471687 3.734284 4.039991 2.676527 2.147024 42 H 2.751396 4.143531 6.477889 6.199789 7.344966 43 H 3.084930 4.113280 6.090408 6.132865 7.408643 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919754 13.240227 13.622342 12.748775 11.372904 33 H 11.053146 12.175987 12.160686 11.019275 9.770204 34 H 6.953203 8.232107 8.680483 7.968008 6.638332 35 H 8.128450 8.984305 8.856075 7.845354 6.853590 36 H 6.264983 7.329792 7.313121 6.227924 4.937232 37 H 2.911321 4.245369 5.282065 5.311284 4.313313 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604390 9.719738 9.744408 8.660253 7.392388 43 H 8.499661 9.715722 9.968796 9.065222 7.750993 31 32 33 34 35 31 C 0.000000 32 H 15.035612 0.000000 33 H 13.451330 4.168234 0.000000 34 H 10.077241 5.535127 6.123596 0.000000 35 H 9.982366 7.894453 7.019758 4.186019 0.000000 36 H 8.632462 6.869214 4.860575 3.972650 5.117557 37 H 6.624295 9.746873 9.768085 4.956045 7.481312 38 H 4.586826 11.772940 11.264012 6.845270 8.501745 39 H 2.673777 14.053725 13.154562 9.015619 9.904638 40 H 2.673985 13.224178 11.203530 8.584165 8.006940 41 H 4.600514 10.744661 8.888635 6.237869 6.164596 42 H 11.052892 5.194037 2.567932 4.798252 6.240314 43 H 11.330582 4.807525 3.518183 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614245 2.249140 0.000000 39 H 8.328845 4.697404 2.460372 0.000000 40 H 6.550583 6.333416 4.958905 4.301268 0.000000 41 H 4.134816 4.787088 4.295933 4.958190 2.483075 42 H 2.486738 7.484863 8.832345 10.686571 8.928398 43 H 3.237850 6.969144 8.527061 10.583017 9.506592 41 42 43 41 H 0.000000 42 H 6.577332 0.000000 43 H 7.126966 1.780559 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): 0.3272168 0.0637437 0.0618389 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 2865.8974996068 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000009 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3021. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3449 2674. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1754. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2435 1989. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000016 -0.000000135 -0.000001038 2 9 -0.000000177 0.000001506 0.000000337 3 9 -0.000000244 0.000001331 0.000000879 4 8 -0.000000139 0.000000877 -0.000000959 5 1 -0.000000213 0.000001360 -0.000001062 6 7 -0.000000294 0.000002692 -0.000000143 7 7 -0.000000348 0.000001985 -0.000000809 8 7 -0.000000127 0.000001811 -0.000000397 9 7 0.000000019 -0.000000698 0.000000003 10 7 0.000000450 -0.000003896 0.000000997 11 6 -0.000000312 0.000002646 -0.000000817 12 6 -0.000000223 0.000002088 -0.000000043 13 6 -0.000000125 0.000001044 -0.000000318 14 6 -0.000000127 0.000000839 -0.000000407 15 6 -0.000000087 0.000001063 0.000000150 16 6 -0.000000038 0.000001080 0.000000054 17 6 -0.000000188 0.000001186 0.000000470 18 6 -0.000000056 0.000001382 0.000001092 19 6 0.000000116 0.000001130 0.000001250 20 6 -0.000000099 0.000001238 0.000000739 21 6 -0.000000064 0.000000281 -0.000000002 22 6 0.000000047 -0.000000288 -0.000000397 23 6 0.000000082 -0.000000833 -0.000000879 24 6 0.000000065 -0.000001132 -0.000000235 25 6 0.000000215 -0.000001705 -0.000000114 26 6 0.000000223 -0.000002136 -0.000000441 27 6 0.000000261 -0.000002695 -0.000000133 28 6 0.000000324 -0.000002836 0.000000511 29 6 0.000000323 -0.000002445 0.000000831 30 6 0.000000241 -0.000001917 0.000000553 31 6 0.000000448 -0.000003482 0.000000675 32 1 -0.000000390 0.000002981 -0.000000996 33 1 -0.000000208 0.000001954 0.000000368 34 1 -0.000000148 0.000001051 -0.000000462 35 1 -0.000000121 0.000001177 0.000001501 36 1 0.000000005 0.000000061 0.000000287 37 1 0.000000064 -0.000001101 -0.000001226 38 1 0.000000165 -0.000002064 -0.000000878 39 1 0.000000295 -0.000003060 -0.000000413 40 1 0.000000359 -0.000002538 0.000001289 41 1 0.000000229 -0.000001522 0.000000821 42 1 -0.000000098 0.000000892 0.000000091 43 1 -0.000000123 0.000000829 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003896 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000042 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 228 DE= 1.55D-11 DEPred=-2.25D-12 R=-6.86D+00 Trust test=-6.86D+00 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-3.81157934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.36458 0.63542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 -0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 -0.00000 0.00000 -0.00000 2.55194 R10 2.49617 0.00000 -0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 -0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 0.00000 -0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 -0.00000 0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 -0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 -0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 -0.00000 0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 -0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 0.00000 -0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 0.00000 0.00000 -3.13959 D112 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 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 0.000007 0.000004 NO Predicted change in Energy=-4.790698D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618157 5.312578 7.284440 2 9 0 -1.114004 7.942108 3.832646 3 9 0 3.890582 9.618383 3.870318 4 8 0 3.106234 5.627729 4.901542 5 1 0 3.255446 5.388008 3.965262 6 7 0 5.272899 7.439840 0.955614 7 7 0 4.363243 6.039339 2.465092 8 7 0 4.956399 7.080654 3.087582 9 7 0 2.048755 7.544106 8.478211 10 7 0 -0.372954 9.400909 15.457647 11 6 0 4.576195 6.301040 1.187994 12 6 0 5.490149 7.904716 2.173823 13 6 0 4.935431 7.172747 4.539291 14 6 0 3.532505 6.929902 5.061229 15 6 0 2.417085 8.010123 4.922027 16 6 0 1.059373 7.519458 4.584779 17 6 0 0.115827 8.375064 4.148271 18 6 0 0.349392 9.805975 4.257573 19 6 0 1.638394 10.186022 4.202723 20 6 0 2.662338 9.349262 4.360357 21 6 0 3.065476 7.582005 6.293760 22 6 0 2.282582 6.923117 7.359871 23 6 0 0.985140 5.532045 8.862349 24 6 0 1.313430 6.768395 9.347575 25 6 0 0.950698 7.317983 10.667572 26 6 0 0.329320 6.523608 11.640402 27 6 0 -0.014709 7.054626 12.873196 28 6 0 0.265957 8.398123 13.149930 29 6 0 0.891229 9.200902 12.189873 30 6 0 1.229548 8.659353 10.958762 31 6 0 -0.087955 8.953653 14.428287 32 1 0 4.216051 5.648221 0.406190 33 1 0 6.011131 8.812967 2.439967 34 1 0 0.827472 6.468501 4.705293 35 1 0 -0.477398 10.443486 4.565429 36 1 0 3.693274 8.374096 6.689691 37 1 0 0.411268 4.748223 9.334524 38 1 0 0.117288 5.478782 11.441295 39 1 0 -0.494816 6.436585 13.623352 40 1 0 1.106810 10.240129 12.411430 41 1 0 1.713494 9.271392 10.207083 42 1 0 5.320189 8.149272 4.822483 43 1 0 5.578073 6.392574 4.956262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127769 0.000000 3 F 5.946436 5.277992 0.000000 4 O 2.826994 4.930446 4.195705 0.000000 5 H 3.701804 5.062915 4.278841 0.977932 0.000000 6 N 7.611598 7.022970 3.892602 4.852683 4.163905 7 N 5.593728 5.957430 3.873968 2.772324 1.975337 8 N 5.646554 6.176327 2.861593 2.970615 2.555115 9 N 2.567143 5.634068 5.378441 4.193247 5.145053 10 N 9.353089 11.739587 12.348734 11.737674 12.702109 11 C 6.847898 6.485804 4.320844 4.050256 3.207994 12 C 6.915917 6.809400 2.893677 4.278805 3.812738 13 C 4.690457 6.138968 2.742329 2.421625 2.517370 14 C 3.350095 4.911620 2.962164 1.379442 1.911894 15 C 3.673694 3.695939 2.421526 2.480150 2.914401 16 C 3.531392 2.338356 3.596065 2.805105 3.122437 17 C 4.633722 1.341475 3.983952 4.130109 4.337419 18 C 5.564378 2.407507 3.567238 5.047040 5.296133 19 C 5.766094 3.570406 2.346286 4.839518 5.068745 20 C 5.092680 4.064397 1.349499 3.786783 4.024848 21 C 2.868184 4.863621 3.271194 2.399818 3.204936 22 C 1.743842 5.001645 4.693305 2.898243 3.850505 23 C 1.714255 5.959255 7.075318 4.494016 5.399675 24 C 2.543381 6.138768 6.690627 4.927725 5.886101 25 C 3.989076 7.167199 7.754832 6.383603 7.345585 26 C 4.701287 8.065754 9.090348 7.343438 8.292140 27 C 6.077432 9.150280 10.142779 8.678916 9.634460 28 C 6.764097 9.429954 10.036839 9.153041 10.117112 29 C 6.301647 8.686125 8.853553 8.413892 9.368666 30 C 4.985234 7.535795 7.631964 7.028698 7.982167 31 C 8.197730 10.693157 11.302271 10.584114 11.548464 32 H 7.360166 6.738843 5.279043 4.630368 3.695601 33 H 7.417537 7.312011 2.681665 4.964223 4.653027 34 H 2.934849 2.588892 4.472313 2.436835 2.758653 35 H 6.173377 2.683120 4.499247 6.012229 6.312858 36 H 3.746028 5.608854 3.088049 3.329357 4.065824 37 H 2.444979 6.542019 8.104421 5.261911 6.109636 38 H 4.422632 8.091699 9.417735 7.191964 8.108474 39 H 6.775681 9.925115 11.156936 9.470574 10.413581 40 H 7.129393 9.154695 9.004807 9.037164 9.974841 41 H 4.921701 7.098957 6.709301 6.585193 7.511233 42 H 5.273813 6.513181 2.260239 3.356490 3.552825 43 H 4.718871 6.960421 3.799046 2.588044 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616553 6.142317 0.000000 10 N 15.685357 14.231592 13.667630 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418374 12 C 1.321871 2.198724 1.341240 7.191560 14.597074 13 C 3.609427 2.431936 1.454778 4.897540 12.343183 14 C 4.488327 2.867604 2.438336 3.775517 11.377346 15 C 4.920705 3.702438 3.267602 3.605451 10.987169 16 C 5.561562 4.195161 4.197732 4.017250 11.127025 17 C 6.137026 5.131203 5.121689 4.814051 11.366321 18 C 6.382982 5.788915 5.479122 5.081109 11.230651 19 C 5.594181 5.257294 4.679317 5.042610 11.460159 20 C 4.696083 4.176206 3.468321 4.537818 11.505022 21 C 5.778298 4.326975 3.755865 2.409768 9.955302 22 C 7.086855 5.391574 5.042477 1.300380 8.874982 23 C 9.194619 7.252160 7.177536 2.308080 7.765983 24 C 9.303400 7.563164 7.249569 1.377761 6.863454 25 C 10.631011 8.975582 8.576608 2.459708 5.388456 26 C 11.808605 10.034608 9.740169 3.741300 4.831501 27 C 13.043617 11.336926 10.975921 4.879895 3.508956 28 C 13.217001 11.684065 11.179751 5.072738 2.596025 29 C 12.186425 10.799154 10.191799 4.226260 3.509488 30 C 10.858124 9.424804 8.850829 2.840423 4.833000 31 C 14.578865 13.092914 12.552498 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570243 16.176773 33 H 2.152619 3.226325 2.129031 7.332859 14.510762 34 H 5.896220 4.207654 4.476579 4.108937 11.209512 35 H 7.424188 6.873117 6.558874 5.486138 10.942499 36 H 6.020606 4.873108 4.030343 2.567514 9.719342 37 H 10.054173 8.029582 8.069866 3.351359 7.730144 38 H 11.848020 9.945581 9.786087 4.095851 5.635113 39 H 13.955094 12.176424 11.879942 5.845411 3.488080 40 H 12.507343 11.277439 10.570514 4.860659 3.489044 41 H 10.080359 8.798055 8.124227 2.466762 5.651412 42 H 3.931693 3.305276 2.069824 4.942960 12.127868 43 H 4.146696 2.794014 2.086120 5.117249 12.439610 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060382 3.622119 1.516442 0.000000 15 C 4.639583 4.124011 2.681372 1.558979 0.000000 16 C 5.038921 5.058944 3.891799 2.586688 1.482521 17 C 5.741054 5.744825 4.982675 3.820428 2.455131 18 C 6.290688 5.863803 5.295754 4.364615 2.818145 19 C 5.728207 4.914958 4.479236 3.863548 2.420391 20 C 4.797749 3.855406 3.152171 2.664903 1.472724 21 C 5.476495 4.791353 2.596611 1.470540 1.576498 22 C 6.613600 6.176336 3.880155 2.616507 2.672593 23 C 8.507806 8.406013 6.081574 4.784515 4.870059 24 C 8.800161 8.378480 6.033407 4.829404 4.727094 25 C 10.200039 9.648557 7.311294 6.184450 5.969977 26 C 11.284429 10.870039 8.489018 7.328778 7.190622 27 C 12.577291 12.062450 9.693906 8.580508 8.369449 28 C 12.886576 12.165959 9.871608 8.846078 8.513300 29 C 11.959495 11.097361 8.888216 7.934189 7.521155 30 C 10.593847 9.792719 7.559971 6.563193 6.186591 31 C 14.286217 13.505088 11.233800 10.244270 9.875953 32 H 1.080321 3.136817 4.463654 4.876405 5.404410 33 H 3.152182 1.080358 2.873083 4.069463 4.440985 34 H 5.143186 5.496509 4.171193 2.767089 2.224958 35 H 7.355660 6.912073 6.324329 5.354475 3.798217 36 H 5.945232 4.882842 2.758698 2.182529 2.210378 37 H 9.280292 9.329209 7.024289 5.723889 5.842381 38 H 11.211072 10.983571 8.586133 7.380698 7.361902 39 H 13.430252 13.002574 10.608944 9.474842 9.309578 40 H 12.390261 11.378770 9.275653 8.418257 7.923440 41 H 9.917763 8.981325 6.849019 5.938956 5.478837 42 H 4.144756 2.665351 1.087123 2.177080 2.908141 43 H 3.900254 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453962 0.000000 19 C 2.755321 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732626 4.058228 3.631791 2.650239 22 C 3.090792 4.137313 4.655357 4.585751 3.876530 23 C 4.717300 5.573240 6.314635 6.618033 6.136129 24 C 4.828340 5.572110 6.005363 6.185085 5.775186 25 C 6.087099 6.657005 6.902156 7.105832 6.843739 26 C 7.162856 7.720460 8.079635 8.393213 8.150237 27 C 8.370638 8.825244 9.051600 9.365655 9.214140 28 C 8.646582 9.002941 9.003501 9.226738 9.159908 29 C 7.790570 8.120999 7.973775 8.082282 8.028709 30 C 6.477343 6.906807 6.855315 6.938439 6.787327 31 C 10.013387 10.298302 10.215730 10.443236 10.444321 32 H 5.561182 6.184714 6.860840 6.453651 5.634462 33 H 5.549170 6.153427 6.028686 4.910541 3.897425 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700084 2.727559 37 H 5.537135 6.335495 7.166597 7.576997 7.139974 38 H 7.215517 7.847080 8.389537 8.767485 8.461535 39 H 9.234929 9.690601 9.989159 10.361328 10.210504 40 H 8.286179 8.528793 8.200460 8.226079 8.248217 41 H 5.925154 6.329704 6.127253 6.074087 5.923730 42 H 4.313666 5.252707 5.269973 4.253006 2.952576 43 H 4.671886 5.866793 6.283199 5.520792 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613505 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098634 4.722053 3.021735 2.507080 1.401264 27 C 7.283862 5.974244 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207205 4.267449 2.792432 29 C 6.489401 5.518432 4.953963 3.764838 2.422049 30 C 5.127724 4.132240 3.772895 2.485695 1.400650 31 C 8.831538 7.726902 6.621072 5.705511 4.230507 32 H 6.302922 7.329211 9.053116 9.467226 10.897091 33 H 5.004385 6.455933 8.790451 8.600216 9.774274 34 H 2.961719 3.061177 4.264144 4.677272 6.023751 35 H 4.871053 5.274409 6.687659 6.291445 7.003169 36 H 1.085495 2.131791 4.486835 3.912324 4.945769 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293844 4.840725 2.721574 2.734505 2.162378 39 H 8.228644 6.868904 5.067111 4.654258 3.406319 40 H 6.951825 6.156562 5.897189 4.634958 3.406515 41 H 4.471687 3.734284 4.039991 2.676527 2.147024 42 H 2.751395 4.143531 6.477889 6.199790 7.344968 43 H 3.084930 4.113281 6.090407 6.132867 7.408647 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919753 13.240225 13.622339 12.748771 11.372901 33 H 11.053151 12.175992 12.160692 11.019281 9.770209 34 H 6.953196 8.232099 8.680474 7.968000 6.638325 35 H 8.128436 8.984289 8.856057 7.845336 6.853575 36 H 6.264985 7.329794 7.313123 6.227926 4.937234 37 H 2.911320 4.245369 5.282065 5.311284 4.313313 38 H 1.084557 2.133318 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604393 9.719741 9.744412 8.660257 7.392390 43 H 8.499665 9.715728 9.968802 9.065227 7.750997 31 32 33 34 35 31 C 0.000000 32 H 15.035609 0.000000 33 H 13.451336 4.168234 0.000000 34 H 10.077231 5.535126 6.123605 0.000000 35 H 9.982346 7.894448 7.019772 4.186019 0.000000 36 H 8.632464 6.869212 4.860578 3.972650 5.117555 37 H 6.624295 9.746872 9.768087 4.956043 7.481311 38 H 4.586826 11.772940 11.264017 6.845263 8.501733 39 H 2.673777 14.053724 13.154567 9.015611 9.904621 40 H 2.673985 13.224174 11.203536 8.584157 8.006921 41 H 4.600514 10.744658 8.888641 6.237862 6.164582 42 H 11.052896 5.194037 2.567932 4.798252 6.240313 43 H 11.330589 4.807527 3.518178 4.757831 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614246 2.249139 0.000000 39 H 8.328847 4.697404 2.460372 0.000000 40 H 6.550585 6.333416 4.958905 4.301268 0.000000 41 H 4.134818 4.787088 4.295933 4.958190 2.483075 42 H 2.486737 7.484862 8.832347 10.686574 8.928402 43 H 3.237850 6.969143 8.527065 10.583023 9.506598 41 42 43 41 H 0.000000 42 H 6.577334 0.000000 43 H 7.126969 1.780559 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): 0.3272172 0.0637437 0.0618389 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 2865.8977337945 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000010 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2545. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2625 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2545. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2136 413. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000078 -0.000000189 -0.000001014 2 9 -0.000000101 0.000001508 0.000000331 3 9 -0.000000027 0.000001405 0.000000850 4 8 -0.000000146 0.000000929 -0.000000970 5 1 -0.000000185 0.000001330 -0.000001086 6 7 -0.000000326 0.000002718 -0.000000257 7 7 -0.000000188 0.000001991 -0.000000862 8 7 -0.000000237 0.000001707 -0.000000352 9 7 0.000000102 -0.000000734 -0.000000016 10 7 0.000000505 -0.000003936 0.000000939 11 6 -0.000000320 0.000002560 -0.000000661 12 6 -0.000000266 0.000002153 -0.000000028 13 6 -0.000000136 0.000001031 -0.000000363 14 6 -0.000000100 0.000000827 -0.000000367 15 6 -0.000000079 0.000000853 0.000000182 16 6 -0.000000174 0.000001125 0.000000020 17 6 -0.000000120 0.000001385 0.000000453 18 6 -0.000000070 0.000001210 0.000001152 19 6 -0.000000231 0.000001358 0.000001214 20 6 -0.000000108 0.000001127 0.000000831 21 6 -0.000000018 0.000000264 -0.000000064 22 6 -0.000000001 -0.000000177 -0.000000260 23 6 0.000000036 -0.000000900 -0.000000921 24 6 0.000000149 -0.000001100 -0.000000380 25 6 0.000000173 -0.000001727 -0.000000046 26 6 0.000000223 -0.000002160 -0.000000416 27 6 0.000000295 -0.000002812 -0.000000161 28 6 0.000000358 -0.000002883 0.000000420 29 6 0.000000341 -0.000002379 0.000000744 30 6 0.000000227 -0.000001866 0.000000525 31 6 0.000000352 -0.000003369 0.000000928 32 1 -0.000000364 0.000002969 -0.000001013 33 1 -0.000000208 0.000002030 0.000000378 34 1 -0.000000134 0.000001047 -0.000000449 35 1 -0.000000027 0.000001120 0.000001429 36 1 0.000000000 0.000000077 0.000000290 37 1 0.000000068 -0.000001082 -0.000001235 38 1 0.000000191 -0.000002049 -0.000000867 39 1 0.000000322 -0.000003062 -0.000000379 40 1 0.000000335 -0.000002521 0.000001298 41 1 0.000000195 -0.000001523 0.000000804 42 1 -0.000000096 0.000000911 0.000000106 43 1 -0.000000130 0.000000834 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003936 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000036 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 229 DE= 4.55D-12 DEPred=-4.79D-12 R=-9.49D-01 Trust test=-9.49D-01 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.41320915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.77300 0.22700 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 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-3.13370 D90 0.01647 -0.00000 0.00000 -0.00000 -0.00000 0.01647 D91 0.00695 -0.00000 -0.00000 -0.00000 -0.00000 0.00695 D92 -3.12607 0.00000 0.00000 -0.00000 -0.00000 -3.12607 D93 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 -0.00000 0.00000 0.00000 -0.00548 D96 3.13749 -0.00000 -0.00000 0.00000 0.00000 3.13749 D97 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12956 -0.00000 -0.00000 0.00000 0.00000 3.12956 D100 -0.00785 -0.00000 -0.00000 0.00000 0.00000 -0.00785 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D103 3.13611 -0.00000 -0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D105 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.962232D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618139 5.312587 7.284434 2 9 0 -1.114003 7.942100 3.832620 3 9 0 3.890579 9.618389 3.870323 4 8 0 3.106233 5.627733 4.901544 5 1 0 3.255456 5.388007 3.965267 6 7 0 5.272900 7.439837 0.955620 7 7 0 4.363265 6.039328 2.465102 8 7 0 4.956403 7.080655 3.087589 9 7 0 2.048749 7.544109 8.478211 10 7 0 -0.372927 9.400899 15.457662 11 6 0 4.576215 6.301027 1.188003 12 6 0 5.490141 7.904722 2.173828 13 6 0 4.935429 7.172753 4.539297 14 6 0 3.532500 6.929906 5.061230 15 6 0 2.417079 8.010125 4.922022 16 6 0 1.059371 7.519456 4.584768 17 6 0 0.115825 8.375060 4.148252 18 6 0 0.349386 9.805971 4.257553 19 6 0 1.638387 10.186022 4.202710 20 6 0 2.662332 9.349264 4.360352 21 6 0 3.065466 7.582010 6.293758 22 6 0 2.282571 6.923122 7.359868 23 6 0 0.985125 5.532051 8.862344 24 6 0 1.313422 6.768399 9.347574 25 6 0 0.950696 7.317984 10.667574 26 6 0 0.329312 6.523610 11.640401 27 6 0 -0.014709 7.054625 12.873199 28 6 0 0.265970 8.398118 13.149939 29 6 0 0.891248 9.200896 12.189884 30 6 0 1.229560 8.659349 10.958769 31 6 0 -0.087934 8.953645 14.428299 32 1 0 4.216083 5.648200 0.406201 33 1 0 6.011108 8.812982 2.439969 34 1 0 0.827471 6.468499 4.705282 35 1 0 -0.477408 10.443481 4.565402 36 1 0 3.693261 8.374103 6.689690 37 1 0 0.411250 4.748230 9.334518 38 1 0 0.117270 5.478787 11.441289 39 1 0 -0.494821 6.436585 13.623352 40 1 0 1.106839 10.240120 12.411445 41 1 0 1.713510 9.271388 10.207093 42 1 0 5.320183 8.149279 4.822488 43 1 0 5.578071 6.392582 4.956273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127763 0.000000 3 F 5.946434 5.277992 0.000000 4 O 2.826996 4.930445 4.195706 0.000000 5 H 3.701806 5.062920 4.278846 0.977932 0.000000 6 N 7.611594 7.022958 3.892607 4.852679 4.163900 7 N 5.593731 5.957441 3.873984 2.772325 1.975336 8 N 5.646555 6.176324 2.861598 2.970613 2.555112 9 N 2.567143 5.634084 5.378439 4.193246 5.145054 10 N 9.353090 11.739628 12.348733 11.737673 12.702110 11 C 6.847898 6.485807 4.320859 4.050254 3.207990 12 C 6.915915 6.809384 2.893674 4.278801 3.812733 13 C 4.690460 6.138967 2.742330 2.421625 2.517368 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673691 3.695938 2.421526 2.480150 2.914405 16 C 3.531387 2.338355 3.596066 2.805104 3.122442 17 C 4.633717 1.341475 3.983953 4.130108 4.337424 18 C 5.564373 2.407507 3.567238 5.047039 5.296138 19 C 5.766091 3.570407 2.346286 4.839519 5.068751 20 C 5.092677 4.064396 1.349499 3.786784 4.024853 21 C 2.868184 4.863623 3.271191 2.399817 3.204937 22 C 1.743842 5.001650 4.693302 2.898243 3.850507 23 C 1.714255 5.959261 7.075316 4.494017 5.399678 24 C 2.543381 6.138785 6.690625 4.927725 5.886103 25 C 3.989076 7.167223 7.754830 6.383603 7.345587 26 C 4.701287 8.065774 9.090346 7.343438 8.292141 27 C 6.077432 9.150307 10.142777 8.678916 9.634461 28 C 6.764097 9.429989 10.036838 9.153040 10.117114 29 C 6.301647 8.686165 8.853552 8.413891 9.368668 30 C 4.985234 7.535830 7.631963 7.028697 7.982168 31 C 8.197731 10.693196 11.302270 10.584113 11.548466 32 H 7.360166 6.738853 5.279061 4.630366 3.695599 33 H 7.417532 7.311984 2.681647 4.964218 4.653021 34 H 2.934845 2.588892 4.472314 2.436834 2.758658 35 H 6.173372 2.683118 4.499247 6.012229 6.312864 36 H 3.746029 5.608855 3.088044 3.329357 4.065824 37 H 2.444979 6.542024 8.104419 5.261912 6.109638 38 H 4.422632 8.091711 9.417733 7.191964 8.108475 39 H 6.775681 9.925139 11.156934 9.470574 10.413583 40 H 7.129394 9.154740 9.004806 9.037163 9.974843 41 H 4.921701 7.098995 6.709300 6.585192 7.511234 42 H 5.273816 6.513180 2.260236 3.356490 3.552823 43 H 4.718876 6.960421 3.799045 2.588045 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185072 6.616557 6.142316 0.000000 10 N 15.685355 14.231594 13.667626 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815399 15.418378 12 C 1.321871 2.198724 1.341240 7.191556 14.597067 13 C 3.609427 2.431935 1.454778 4.897537 12.343175 14 C 4.488324 2.867608 2.438336 3.775516 11.377344 15 C 4.920700 3.702450 3.267602 3.605456 10.987178 16 C 5.561554 4.195173 4.197731 4.017260 11.127045 17 C 6.137016 5.131216 5.121687 4.814065 11.366353 18 C 6.382973 5.788929 5.479121 5.081122 11.230684 19 C 5.594177 5.257310 4.679319 5.042619 11.460180 20 C 4.696081 4.176221 3.468324 4.537822 11.505031 21 C 5.778296 4.326980 3.755865 2.409768 9.955302 22 C 7.086852 5.391578 5.042476 1.300380 8.874982 23 C 9.194616 7.252163 7.177536 2.308080 7.765984 24 C 9.303397 7.563167 7.249567 1.377761 6.863454 25 C 10.631009 8.975585 8.576606 2.459708 5.388456 26 C 11.808602 10.034611 9.740167 3.741300 4.831502 27 C 13.043615 11.336929 10.975918 4.879895 3.508956 28 C 13.216999 11.684068 11.179747 5.072738 2.596025 29 C 12.186423 10.799157 10.191795 4.226260 3.509489 30 C 10.858122 9.424808 8.850826 2.840423 4.833000 31 C 14.578863 13.092917 12.552495 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570248 16.176780 33 H 2.152620 3.226325 2.129031 7.332850 14.510750 34 H 5.896211 4.207663 4.476577 4.108947 11.209531 35 H 7.424180 6.873131 6.558874 5.486155 10.942542 36 H 6.020604 4.873112 4.030344 2.567511 9.719337 37 H 10.054170 8.029585 8.069866 3.351359 7.730146 38 H 11.848017 9.945582 9.786087 4.095852 5.635113 39 H 13.955091 12.176426 11.879940 5.845411 3.488081 40 H 12.507341 11.277442 10.570509 4.860659 3.489045 41 H 10.080357 8.798059 8.124223 2.466761 5.651412 42 H 3.931694 3.305277 2.069824 4.942956 12.127859 43 H 4.146697 2.794007 2.086120 5.117243 12.439595 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060383 3.622115 1.516442 0.000000 15 C 4.639588 4.124003 2.681372 1.558979 0.000000 16 C 5.038926 5.058932 3.891799 2.586688 1.482521 17 C 5.741059 5.744810 4.982674 3.820428 2.455131 18 C 6.290696 5.863790 5.295754 4.364615 2.818145 19 C 5.728217 4.914947 4.479237 3.863549 2.420392 20 C 4.797759 3.855398 3.152172 2.664904 1.472724 21 C 5.476497 4.791349 2.596611 1.470540 1.576499 22 C 6.613602 6.176332 3.880154 2.616507 2.672595 23 C 8.507806 8.406010 6.081574 4.784516 4.870059 24 C 8.800162 8.378476 6.033404 4.829404 4.727097 25 C 10.200041 9.648552 7.311290 6.184449 5.969983 26 C 11.284429 10.870034 8.489015 7.328778 7.190627 27 C 12.577292 12.062445 9.693902 8.580507 8.369455 28 C 12.886578 12.165953 9.871601 8.846077 8.513308 29 C 11.959498 11.097354 8.888208 7.934187 7.521164 30 C 10.593850 9.792713 7.559964 6.563191 6.186599 31 C 14.286220 13.505081 11.233793 10.244269 9.875961 32 H 1.080321 3.136817 4.463654 4.876407 5.404419 33 H 3.152183 1.080358 2.873084 4.069456 4.440970 34 H 5.143187 5.496498 4.171192 2.767089 2.224958 35 H 7.355668 6.912060 6.324330 5.354476 3.798217 36 H 5.945234 4.882839 2.758698 2.182529 2.210378 37 H 9.280292 9.329205 7.024290 5.723889 5.842382 38 H 11.211072 10.983568 8.586133 7.380698 7.361904 39 H 13.430252 13.002569 10.608940 9.474841 9.309582 40 H 12.390265 11.378763 9.275643 8.418255 7.923450 41 H 9.917767 8.981318 6.849010 5.938954 5.478847 42 H 4.144757 2.665351 1.087123 2.177080 2.908141 43 H 3.900251 3.168012 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631792 2.650238 22 C 3.090795 4.137317 4.655361 4.585754 3.876530 23 C 4.717303 5.573244 6.314638 6.618035 6.136128 24 C 4.828349 5.572123 6.005375 6.185093 5.775189 25 C 6.087112 6.657025 6.902175 7.105844 6.843744 26 C 7.162867 7.720476 8.079650 8.393222 8.150240 27 C 8.370651 8.825264 9.051620 9.365668 9.214145 28 C 8.646599 9.002969 9.003529 9.226756 9.159916 29 C 7.790590 8.121031 7.973808 8.082304 8.028719 30 C 6.477362 6.906835 6.855345 6.938458 6.787336 31 C 10.013406 10.298332 10.215761 10.443256 10.444330 32 H 5.561191 6.184725 6.860854 6.453668 5.634477 33 H 5.549150 6.153403 6.028659 4.910517 3.897405 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375733 3.700084 2.727557 37 H 5.537137 6.335498 7.166599 7.576998 7.139973 38 H 7.215523 7.847088 8.389545 8.767490 8.461536 39 H 9.234940 9.690619 9.989176 10.361339 10.210508 40 H 8.286202 8.528829 8.200499 8.226105 8.248229 41 H 5.925176 6.329736 6.127287 6.074110 5.923741 42 H 4.313665 5.252705 5.269972 4.253006 2.952576 43 H 4.671886 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098634 4.722053 3.021735 2.507080 1.401264 27 C 7.283862 5.974244 4.405094 3.778344 2.422013 28 C 7.450531 6.306124 5.207206 4.267449 2.792432 29 C 6.489400 5.518431 4.953964 3.764838 2.422049 30 C 5.127723 4.132240 3.772896 2.485695 1.400650 31 C 8.831538 7.726902 6.621073 5.705512 4.230507 32 H 6.302925 7.329214 9.053117 9.467229 10.897096 33 H 5.004377 6.455925 8.790444 8.600208 9.774265 34 H 2.961720 3.061180 4.264147 4.677281 6.023764 35 H 4.871056 5.274415 6.687664 6.291460 7.003193 36 H 1.085495 2.131791 4.486834 3.912322 4.945766 37 H 4.931672 3.482992 1.080118 2.212502 2.944770 38 H 6.293845 4.840726 2.721574 2.734505 2.162378 39 H 8.228644 6.868904 5.067111 4.654258 3.406319 40 H 6.951824 6.156561 5.897189 4.634958 3.406515 41 H 4.471686 3.734283 4.039991 2.676527 2.147024 42 H 2.751396 4.143531 6.477889 6.199788 7.344963 43 H 3.084929 4.113279 6.090407 6.132862 7.408638 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919756 13.240229 13.622345 12.748779 11.372908 33 H 11.053143 12.175983 12.160681 11.019269 9.770197 34 H 6.953206 8.232112 8.680492 7.968019 6.638343 35 H 8.128456 8.984315 8.856093 7.845379 6.853613 36 H 6.264983 7.329791 7.313119 6.227921 4.937228 37 H 2.911320 4.245369 5.282066 5.311285 4.313314 38 H 1.084557 2.133318 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874131 3.393863 2.147683 1.083428 42 H 8.604390 9.719736 9.744404 8.660247 7.392382 43 H 8.499659 9.715719 9.968789 9.065212 7.750984 31 32 33 34 35 31 C 0.000000 32 H 15.035616 0.000000 33 H 13.451325 4.168234 0.000000 34 H 10.077250 5.535131 6.123588 0.000000 35 H 9.982386 7.894462 7.019745 4.186019 0.000000 36 H 8.632460 6.869216 4.860572 3.972651 5.117558 37 H 6.624296 9.746873 9.768082 4.956046 7.481314 38 H 4.586826 11.772941 11.264011 6.845269 8.501744 39 H 2.673777 14.053727 13.154559 9.015622 9.904644 40 H 2.673985 13.224183 11.203522 8.584178 8.006972 41 H 4.600515 10.744666 8.888627 6.237882 6.164625 42 H 11.052888 5.194038 2.567932 4.798252 6.240314 43 H 11.330575 4.807522 3.518187 4.757832 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614247 2.249138 0.000000 39 H 8.328846 4.697404 2.460372 0.000000 40 H 6.550578 6.333417 4.958905 4.301268 0.000000 41 H 4.134810 4.787089 4.295933 4.958190 2.483075 42 H 2.486738 7.484863 8.832347 10.686571 8.928390 43 H 3.237850 6.969144 8.527063 10.583015 9.506580 41 42 43 41 H 0.000000 42 H 6.577324 0.000000 43 H 7.126954 1.780559 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): 0.3272164 0.0637436 0.0618389 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 2865.8972140595 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000013 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2652. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3269 359. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2018 750. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 0.000000013 -0.000000143 -0.000001022 2 9 -0.000000193 0.000001479 0.000000345 3 9 -0.000000102 0.000001351 0.000000820 4 8 -0.000000141 0.000000892 -0.000000924 5 1 -0.000000224 0.000001370 -0.000001084 6 7 -0.000000289 0.000002633 -0.000000294 7 7 -0.000000370 0.000002119 -0.000000814 8 7 -0.000000206 0.000001602 -0.000000433 9 7 0.000000076 -0.000000685 -0.000000055 10 7 0.000000440 -0.000003905 0.000000982 11 6 -0.000000326 0.000002686 -0.000000726 12 6 -0.000000175 0.000002115 0.000000033 13 6 -0.000000142 0.000001049 -0.000000297 14 6 -0.000000071 0.000000872 -0.000000366 15 6 -0.000000131 0.000000822 0.000000222 16 6 -0.000000140 0.000001097 -0.000000022 17 6 -0.000000038 0.000001393 0.000000480 18 6 -0.000000128 0.000001281 0.000001133 19 6 -0.000000202 0.000001244 0.000001242 20 6 0.000000017 0.000001219 0.000000788 21 6 -0.000000047 0.000000251 -0.000000044 22 6 0.000000006 -0.000000231 -0.000000318 23 6 0.000000057 -0.000000932 -0.000000869 24 6 0.000000120 -0.000001134 -0.000000410 25 6 0.000000182 -0.000001711 -0.000000038 26 6 0.000000212 -0.000002202 -0.000000290 27 6 0.000000334 -0.000002570 -0.000000100 28 6 0.000000308 -0.000002838 0.000000529 29 6 0.000000197 -0.000002496 0.000000954 30 6 0.000000220 -0.000001774 0.000000567 31 6 0.000000506 -0.000003539 0.000000503 32 1 -0.000000398 0.000002995 -0.000001004 33 1 -0.000000158 0.000001981 0.000000367 34 1 -0.000000132 0.000001060 -0.000000450 35 1 -0.000000022 0.000001131 0.000001477 36 1 0.000000015 0.000000068 0.000000269 37 1 0.000000063 -0.000001093 -0.000001234 38 1 0.000000212 -0.000002079 -0.000000883 39 1 0.000000343 -0.000003066 -0.000000429 40 1 0.000000320 -0.000002550 0.000001248 41 1 0.000000203 -0.000001516 0.000000788 42 1 -0.000000084 0.000000910 0.000000091 43 1 -0.000000126 0.000000846 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003905 RMS 0.000001147 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 0.000000063 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 230 DE= 1.27D-11 DEPred=-6.96D-12 R=-1.83D+00 Trust test=-1.83D+00 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.00204600D-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= 6.04952583D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010273 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 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 -0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 -0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 0.00000 -0.00000 -0.00000 2.51659 R32 2.79248 -0.00000 0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 0.00000 0.00000 -0.00000 -0.00000 2.58539 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78759 0.00000 0.00000 -0.00000 -0.00000 2.78759 R37 2.64801 0.00000 0.00000 -0.00000 -0.00000 2.64800 R38 2.64685 0.00000 0.00000 -0.00000 -0.00000 2.64685 R39 2.61856 -0.00000 0.00000 0.00000 0.00000 2.61856 R40 2.04951 0.00000 0.00000 0.00000 0.00000 2.04952 R41 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 -0.00000 0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 -0.00000 0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A1 1.55344 0.00000 0.00000 0.00000 0.00000 1.55344 A2 1.87034 -0.00000 0.00000 -0.00000 -0.00000 1.87033 A3 1.79467 -0.00000 0.00000 -0.00000 -0.00000 1.79467 A4 1.79475 -0.00000 0.00000 0.00000 0.00000 1.79475 A5 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A6 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A7 2.27403 -0.00000 0.00000 -0.00000 -0.00000 2.27402 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99894 0.00000 0.00000 -0.00000 -0.00000 1.99894 A10 2.15931 -0.00000 0.00000 0.00000 0.00000 2.15931 A11 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21673 -0.00000 0.00000 -0.00000 -0.00000 2.21672 A14 2.14194 0.00000 0.00000 0.00000 0.00000 2.14195 A15 1.92480 -0.00000 0.00000 0.00000 0.00000 1.92480 A16 1.88779 -0.00000 0.00000 -0.00000 -0.00000 1.88779 A17 1.90383 0.00000 0.00000 0.00000 0.00000 1.90383 A18 1.96234 0.00000 0.00000 0.00000 0.00000 1.96234 A19 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A20 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A21 1.97927 -0.00000 0.00000 -0.00000 -0.00000 1.97927 A22 2.00717 -0.00000 0.00000 -0.00000 -0.00000 2.00717 A23 2.00148 -0.00000 0.00000 -0.00000 -0.00000 2.00148 A24 2.11791 0.00000 0.00000 0.00000 0.00000 2.11792 A25 2.10747 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2.08109 A44 2.18367 -0.00000 0.00000 0.00000 0.00000 2.18367 A45 2.03266 0.00000 0.00000 -0.00000 -0.00000 2.03266 A46 2.13050 -0.00000 0.00000 -0.00000 -0.00000 2.13050 A47 1.93593 0.00000 0.00000 -0.00000 -0.00000 1.93593 A48 1.94832 0.00000 0.00000 0.00000 0.00000 1.94833 A49 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A50 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A51 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A52 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.10095 0.00000 0.00000 0.00000 0.00000 2.10096 A54 2.25007 0.00000 0.00000 -0.00000 -0.00000 2.25007 A55 1.99661 0.00000 0.00000 0.00000 0.00000 1.99662 A56 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A57 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20811 A58 2.11656 -0.00000 0.00000 -0.00000 -0.00000 2.11656 A59 2.08734 0.00000 0.00000 0.00000 0.00000 2.08734 A60 2.07928 -0.00000 0.00000 0.00000 0.00000 2.07928 A61 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A62 2.10061 -0.00000 0.00000 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D41 2.45235 -0.00000 0.00000 -0.00000 -0.00000 2.45235 D42 -0.06735 -0.00000 0.00000 -0.00000 -0.00000 -0.06735 D43 0.07413 0.00000 0.00000 -0.00000 -0.00000 0.07413 D44 2.66745 0.00000 0.00000 0.00000 0.00000 2.66745 D45 -2.39448 0.00000 0.00000 -0.00000 -0.00000 -2.39449 D46 0.19883 0.00000 0.00000 0.00000 0.00000 0.19883 D47 -2.87590 -0.00000 0.00000 -0.00000 -0.00000 -2.87590 D48 0.28044 -0.00000 0.00000 -0.00000 -0.00000 0.28044 D49 -0.28707 -0.00000 0.00000 -0.00000 -0.00000 -0.28707 D50 2.86927 0.00000 0.00000 -0.00000 -0.00000 2.86927 D51 2.29126 -0.00000 0.00000 -0.00000 -0.00000 2.29125 D52 -0.83559 -0.00000 0.00000 -0.00000 -0.00000 -0.83559 D53 0.07328 -0.00000 0.00000 0.00000 0.00000 0.07329 D54 3.07233 -0.00000 0.00000 0.00000 0.00000 3.07234 D55 -2.47346 0.00000 0.00000 0.00000 0.00000 -2.47345 D56 0.52560 0.00000 0.00000 0.00000 0.00000 0.52560 D57 1.24221 0.00000 0.00000 0.00000 0.00000 1.24221 D58 -2.04192 0.00000 0.00000 0.00000 0.00000 -2.04192 D59 -0.20288 0.00000 0.00000 0.00000 0.00000 -0.20288 D60 -2.55640 0.00000 0.00000 0.00000 0.00000 -2.55640 D61 2.32291 0.00000 0.00000 0.00000 0.00000 2.32291 D62 -0.03062 0.00000 0.00000 0.00000 0.00000 -0.03061 D63 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D64 -0.20872 0.00000 0.00000 0.00000 0.00000 -0.20872 D65 -0.02157 -0.00000 0.00000 -0.00000 -0.00000 -0.02157 D66 2.91802 -0.00000 0.00000 -0.00000 -0.00000 2.91802 D67 -2.83055 -0.00000 0.00000 0.00000 0.00000 -2.83055 D68 0.51542 -0.00000 0.00000 0.00000 0.00000 0.51542 D69 0.50887 0.00000 0.00000 0.00000 0.00000 0.50887 D70 -2.42834 0.00000 0.00000 0.00000 0.00000 -2.42834 D71 -0.27323 -0.00000 0.00000 -0.00000 -0.00000 -0.27324 D72 2.64857 -0.00000 0.00000 -0.00000 -0.00000 2.64856 D73 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 D74 -0.25356 0.00000 0.00000 0.00000 0.00000 -0.25356 D75 -0.12377 0.00000 0.00000 0.00002 0.00002 -0.12375 D76 3.00472 0.00000 0.00000 0.00001 0.00001 3.00473 D77 1.19503 0.00000 0.00000 0.00001 0.00001 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0.00000 -0.00001 -0.00001 3.13748 D97 -0.00358 0.00000 0.00000 -0.00001 -0.00001 -0.00358 D98 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12956 0.00000 0.00000 -0.00002 -0.00002 3.12955 D100 -0.00785 0.00000 0.00000 -0.00001 -0.00001 -0.00786 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14058 D103 3.13611 -0.00000 0.00000 -0.00001 -0.00001 3.13610 D104 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000592 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-7.052496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618122 5.312583 7.284430 2 9 0 -1.113989 7.942187 3.832645 3 9 0 3.890630 9.618366 3.870335 4 8 0 3.106203 5.627722 4.901534 5 1 0 3.255397 5.388010 3.965248 6 7 0 5.272917 7.439826 0.955619 7 7 0 4.363192 6.039349 2.465078 8 7 0 4.956395 7.080627 3.087582 9 7 0 2.048755 7.544099 8.478212 10 7 0 -0.372978 9.400906 15.457639 11 6 0 4.576160 6.301056 1.187983 12 6 0 5.490186 7.904677 2.173835 13 6 0 4.935430 7.172705 4.539292 14 6 0 3.532499 6.929886 5.061228 15 6 0 2.417099 8.010127 4.922032 16 6 0 1.059379 7.519490 4.584778 17 6 0 0.115850 8.375119 4.148274 18 6 0 0.349442 9.806023 4.257588 19 6 0 1.638452 10.186045 4.202741 20 6 0 2.662381 9.349265 4.360370 21 6 0 3.065481 7.581990 6.293763 22 6 0 2.282573 6.923110 7.359869 23 6 0 0.985108 5.532052 8.862340 24 6 0 1.313420 6.768394 9.347572 25 6 0 0.950693 7.317981 10.667571 26 6 0 0.329472 6.523559 11.640462 27 6 0 -0.014563 7.054577 12.873255 28 6 0 0.265944 8.398120 13.149925 29 6 0 0.891066 9.200945 12.189809 30 6 0 1.229391 8.659395 10.958699 31 6 0 -0.087973 8.953650 14.428280 32 1 0 4.215987 5.648264 0.406170 33 1 0 6.011210 8.812899 2.439992 34 1 0 0.827458 6.468537 4.705284 35 1 0 -0.477335 10.443549 4.565450 36 1 0 3.693293 8.374067 6.689698 37 1 0 0.411210 4.748243 9.334508 38 1 0 0.117578 5.478695 11.441406 39 1 0 -0.494548 6.436500 13.623459 40 1 0 1.106525 10.240207 12.411318 41 1 0 1.713221 9.271469 10.206975 42 1 0 5.320210 8.149218 4.822494 43 1 0 5.578055 6.392513 4.956256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127774 0.000000 3 F 5.946436 5.277992 0.000000 4 O 2.826993 4.930445 4.195705 0.000000 5 H 3.701800 5.062898 4.278836 0.977932 0.000000 6 N 7.611605 7.022977 3.892598 4.852691 4.163917 7 N 5.593725 5.957395 3.873942 2.772324 1.975339 8 N 5.646555 6.176323 2.861586 2.970618 2.555122 9 N 2.567143 5.634067 5.378440 4.193247 5.145050 10 N 9.353085 11.739567 12.348735 11.737673 12.702105 11 C 6.847900 6.485780 4.320822 4.050261 3.208001 12 C 6.915925 6.809419 2.893686 4.278813 3.812749 13 C 4.690455 6.138968 2.742329 2.421625 2.517375 14 C 3.350095 4.911620 2.962163 1.379443 1.911893 15 C 3.673695 3.695939 2.421526 2.480149 2.914391 16 C 3.531396 2.338355 3.596065 2.805104 3.122422 17 C 4.633726 1.341475 3.983952 4.130109 4.337403 18 C 5.564381 2.407507 3.567239 5.047039 5.296119 19 C 5.766095 3.570406 2.346286 4.839516 5.068733 20 C 5.092682 4.064398 1.349498 3.786783 4.024839 21 C 2.868184 4.863621 3.271193 2.399817 3.204933 22 C 1.743841 5.001645 4.693304 2.898242 3.850502 23 C 1.714256 5.959261 7.075319 4.494016 5.399673 24 C 2.543380 6.138772 6.690627 4.927724 5.886097 25 C 3.989075 7.167200 7.754832 6.383602 7.345581 26 C 4.701287 8.065860 9.090355 7.343427 8.292130 27 C 6.077430 9.150366 10.142786 8.678907 9.634452 28 C 6.764093 9.429941 10.036840 9.153040 10.117108 29 C 6.301643 8.686017 8.853546 8.413900 9.368667 30 C 4.985230 7.535679 7.631954 7.028707 7.982168 31 C 8.197726 10.693140 11.302271 10.584113 11.548460 32 H 7.360167 6.738803 5.279015 4.630372 3.695606 33 H 7.417548 7.312050 2.681700 4.964233 4.653040 34 H 2.934855 2.588891 4.472313 2.436835 2.758637 35 H 6.173379 2.683121 4.499247 6.012228 6.312844 36 H 3.746028 5.608853 3.088047 3.329357 4.065823 37 H 2.444981 6.542018 8.104421 5.261912 6.109635 38 H 4.422632 8.091897 9.417745 7.191941 8.108456 39 H 6.775680 9.925262 11.156948 9.470560 10.413570 40 H 7.129389 9.154518 9.004794 9.037178 9.974846 41 H 4.921696 7.098745 6.709281 6.585210 7.511239 42 H 5.273811 6.513185 2.260244 3.356489 3.552829 43 H 4.718868 6.960419 3.799046 2.588040 2.717694 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185077 6.616545 6.142317 0.000000 10 N 15.685360 14.231585 13.667634 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815393 15.418369 12 C 1.321871 2.198724 1.341240 7.191566 14.597083 13 C 3.609427 2.431938 1.454778 4.897541 12.343191 14 C 4.488331 2.867596 2.438336 3.775517 11.377348 15 C 4.920707 3.702414 3.267598 3.605451 10.987166 16 C 5.561568 4.195132 4.197729 4.017250 11.127016 17 C 6.137031 5.131168 5.121685 4.814049 11.366306 18 C 6.382984 5.788879 5.479116 5.081105 11.230635 19 C 5.594180 5.257259 4.679310 5.042606 11.460149 20 C 4.696082 4.176175 3.468315 4.537817 11.505018 21 C 5.778301 4.326965 3.755864 2.409768 9.955304 22 C 7.086859 5.391567 5.042477 1.300380 8.874982 23 C 9.194626 7.252156 7.177537 2.308080 7.765977 24 C 9.303403 7.563157 7.249568 1.377761 6.863452 25 C 10.631014 8.975575 8.576608 2.459708 5.388454 26 C 11.808601 10.034592 9.740149 3.741292 4.831501 27 C 13.043615 11.336912 10.975905 4.879889 3.508955 28 C 13.217004 11.684058 11.179753 5.072739 2.596024 29 C 12.186434 10.799155 10.191819 4.226268 3.509488 30 C 10.858133 9.424806 8.850850 2.840433 4.833000 31 C 14.578868 13.092908 12.552501 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570236 16.176762 33 H 2.152619 3.226325 2.129031 7.332871 14.510780 34 H 5.896227 4.207630 4.476577 4.108939 11.209503 35 H 7.424191 6.873081 6.558868 5.486132 10.942476 36 H 6.020605 4.873099 4.030342 2.567515 9.719349 37 H 10.054182 8.029582 8.069870 3.351359 7.730133 38 H 11.848007 9.945554 9.786047 4.095835 5.635114 39 H 13.955087 12.176405 11.879915 5.845403 3.488080 40 H 12.507357 11.277446 10.570548 4.860671 3.489044 41 H 10.080373 8.798064 8.124267 2.466782 5.651412 42 H 3.931691 3.305275 2.069823 4.942960 12.127878 43 H 4.146693 2.794026 2.086121 5.117253 12.439625 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481397 2.537503 0.000000 14 C 4.060380 3.622126 1.516442 0.000000 15 C 4.639567 4.124023 2.681372 1.558978 0.000000 16 C 5.038903 5.058958 3.891799 2.586688 1.482521 17 C 5.741030 5.744842 4.982675 3.820428 2.455131 18 C 6.290661 5.863821 5.295754 4.364614 2.818144 19 C 5.728179 4.914972 4.479235 3.863546 2.420391 20 C 4.797726 3.855419 3.152171 2.664902 1.472725 21 C 5.476489 4.791359 2.596611 1.470540 1.576499 22 C 6.613597 6.176342 3.880155 2.616507 2.672593 23 C 8.507807 8.406020 6.081573 4.784516 4.870060 24 C 8.800158 8.378485 6.033406 4.829403 4.727094 25 C 10.200036 9.648562 7.311295 6.184449 5.969978 26 C 11.284422 10.870027 8.488985 7.328766 7.190646 27 C 12.577285 12.062442 9.693880 8.580498 8.369469 28 C 12.886571 12.165967 9.871613 8.846079 8.513298 29 C 11.959492 11.097385 8.888253 7.934201 7.521131 30 C 10.593843 9.792742 7.560010 6.563206 6.186562 31 C 14.286212 13.505096 11.233807 10.244271 9.875950 32 H 1.080321 3.136817 4.463655 4.876400 5.404387 33 H 3.152182 1.080358 2.873082 4.069475 4.441013 34 H 5.143173 5.496523 4.171192 2.767089 2.224958 35 H 7.355633 6.912090 6.324328 5.354473 3.798215 36 H 5.945225 4.882845 2.758699 2.182528 2.210378 37 H 9.280296 9.329217 7.024292 5.723891 5.842381 38 H 11.211062 10.983541 8.586067 7.380671 7.361942 39 H 13.430245 13.002556 10.608899 9.474826 9.309609 40 H 12.390259 11.378806 9.275714 8.418277 7.923400 41 H 9.917761 8.981365 6.849092 5.938981 5.478782 42 H 4.144754 2.665349 1.087123 2.177080 2.908145 43 H 3.900261 3.168000 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755320 2.366588 1.344980 0.000000 20 C 2.442959 2.734733 2.359847 1.331720 0.000000 21 C 2.636092 3.732626 4.058227 3.631789 2.650238 22 C 3.090793 4.137313 4.655355 4.585749 3.876529 23 C 4.717305 5.573245 6.314638 6.618034 6.136131 24 C 4.828343 5.572113 6.005364 6.185085 5.775187 25 C 6.087100 6.657006 6.902155 7.105831 6.843739 26 C 7.162913 7.720543 8.079716 8.393267 8.150265 27 C 8.370684 8.825311 9.051667 9.365701 9.214165 28 C 8.646576 9.002932 9.003490 9.226731 9.159906 29 C 7.790514 8.120913 7.973682 8.082219 8.028678 30 C 6.477280 6.906712 6.855214 6.938369 6.787291 31 C 10.013379 10.298289 10.215716 10.443227 10.444318 32 H 5.561153 6.184675 6.860799 6.453611 5.634430 33 H 5.549202 6.153466 6.028728 4.910583 3.897460 34 H 1.082964 2.109905 3.401139 3.837984 3.432856 35 H 3.303329 2.191873 1.088475 2.162040 3.331265 36 H 3.478289 4.388273 4.375729 3.700080 2.727556 37 H 5.537135 6.335493 7.166594 7.576994 7.139973 38 H 7.215621 7.847232 8.389683 8.767581 8.461584 39 H 9.235004 9.690714 9.989271 10.361404 10.210544 40 H 8.286087 8.528650 8.200305 8.225972 8.248165 41 H 5.925035 6.329525 6.127059 6.073950 5.923660 42 H 4.313669 5.252710 5.269977 4.253011 2.952580 43 H 4.671884 5.866791 6.283198 5.520791 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368130 0.000000 25 C 4.865411 3.587578 2.539603 1.475131 0.000000 26 C 6.098624 4.722047 3.021739 2.507078 1.401264 27 C 7.283855 5.974240 4.405095 3.778343 2.422012 28 C 7.450533 6.306124 5.207200 4.267447 2.792430 29 C 6.489411 5.518437 4.953955 3.764837 2.422048 30 C 5.127734 4.132246 3.772887 2.485694 1.400650 31 C 8.831540 7.726902 6.621067 5.705509 4.230505 32 H 6.302913 7.329206 9.053116 9.467220 10.897084 33 H 5.004399 6.455945 8.790462 8.600226 9.774285 34 H 2.961721 3.061179 4.264150 4.677276 6.023753 35 H 4.871050 5.274406 6.687661 6.291443 7.003165 36 H 1.085495 2.131792 4.486835 3.912324 4.945770 37 H 4.931673 3.482993 1.080119 2.212501 2.944767 38 H 6.293823 4.840711 2.721587 2.734502 2.162377 39 H 8.228632 6.868897 5.067115 4.654257 3.406318 40 H 6.951841 6.156570 5.897178 4.634957 3.406515 41 H 4.471708 3.734296 4.039980 2.676528 2.147025 42 H 2.751396 4.143531 6.477888 6.199788 7.344968 43 H 3.084932 4.113282 6.090406 6.132867 7.408649 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721764 2.455600 1.438076 2.455692 3.722906 32 H 11.919751 13.240222 13.622329 12.748756 11.372886 33 H 11.053139 12.175985 12.160707 11.019318 9.770247 34 H 6.953252 8.232143 8.680469 7.967949 6.638268 35 H 8.128534 8.984370 8.856041 7.845217 6.853448 36 H 6.264961 7.329776 7.313127 6.227955 4.937266 37 H 2.911332 4.245373 5.282056 5.311267 4.313296 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150386 41 H 3.394210 3.874132 3.393863 2.147684 1.083428 42 H 8.604355 9.719711 9.744417 8.660299 7.392435 43 H 8.499612 9.715687 9.968812 9.065288 7.751062 31 32 33 34 35 31 C 0.000000 32 H 15.035598 0.000000 33 H 13.451353 4.168234 0.000000 34 H 10.077224 5.535103 6.123632 0.000000 35 H 9.982325 7.894405 7.019815 4.186019 0.000000 36 H 8.632470 6.869202 4.860588 3.972651 5.117550 37 H 6.624284 9.746875 9.768099 4.956045 7.481305 38 H 4.586827 11.772941 11.263981 6.845367 8.501910 39 H 2.673777 14.053725 13.154546 9.015684 9.904759 40 H 2.673984 13.224155 11.203592 8.584074 8.006722 41 H 4.600514 10.744637 8.888701 6.237756 6.164341 42 H 11.052903 5.194035 2.567931 4.798255 6.240316 43 H 11.330602 4.807537 3.518163 4.757829 7.295982 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614200 2.249178 0.000000 39 H 8.328818 4.697415 2.460374 0.000000 40 H 6.550631 6.333394 4.958905 4.301268 0.000000 41 H 4.134882 4.787067 4.295933 4.958191 2.483075 42 H 2.486738 7.484863 8.832274 10.686524 8.928472 43 H 3.237855 6.969146 8.526960 10.582951 9.506696 41 42 43 41 H 0.000000 42 H 6.577419 0.000000 43 H 7.127088 1.780559 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): 0.3272180 0.0637438 0.0618388 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 2865.8982909751 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000088 0.000070 -0.000047 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1944 16. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2345 1826. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 5 cycles NFock= 5 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 -0.000000145 -0.000000274 -0.000000979 2 9 -0.000000001 0.000001600 0.000000363 3 9 0.000000039 0.000001488 0.000000796 4 8 -0.000000105 0.000001065 -0.000001066 5 1 -0.000000148 0.000001302 -0.000001051 6 7 -0.000000258 0.000002887 -0.000000090 7 7 -0.000000218 0.000001860 -0.000000921 8 7 -0.000000194 0.000001904 -0.000000194 9 7 0.000000098 -0.000000775 -0.000000054 10 7 0.000000500 -0.000003895 0.000000934 11 6 -0.000000374 0.000002525 -0.000000557 12 6 -0.000000242 0.000002033 -0.000000369 13 6 -0.000000097 0.000001035 -0.000000442 14 6 -0.000000317 0.000000421 -0.000000370 15 6 0.000000210 0.000001168 0.000000200 16 6 -0.000000149 0.000001122 0.000000067 17 6 -0.000000373 0.000001129 0.000000441 18 6 0.000000049 0.000001321 0.000001129 19 6 0.000000060 0.000001439 0.000001227 20 6 -0.000000577 0.000000961 0.000000883 21 6 0.000000001 0.000000358 -0.000000279 22 6 0.000000025 -0.000000092 -0.000000157 23 6 0.000000099 -0.000000895 -0.000001035 24 6 0.000000081 -0.000001082 -0.000000254 25 6 0.000000201 -0.000001761 -0.000000085 26 6 0.000000202 -0.000002125 -0.000000536 27 6 0.000000251 -0.000002934 -0.000000165 28 6 0.000000364 -0.000002844 0.000000412 29 6 0.000000435 -0.000002331 0.000000580 30 6 0.000000285 -0.000001912 0.000000550 31 6 0.000000306 -0.000003387 0.000001134 32 1 -0.000000371 0.000002968 -0.000001001 33 1 -0.000000238 0.000002001 0.000000411 34 1 -0.000000135 0.000001043 -0.000000444 35 1 -0.000000111 0.000001103 0.000001424 36 1 -0.000000019 0.000000050 0.000000376 37 1 0.000000087 -0.000001054 -0.000001202 38 1 0.000000176 -0.000002025 -0.000000857 39 1 0.000000308 -0.000003050 -0.000000350 40 1 0.000000341 -0.000002510 0.000001335 41 1 0.000000191 -0.000001545 0.000000801 42 1 -0.000000132 0.000000898 0.000000126 43 1 -0.000000107 0.000000808 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003895 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 0.000000361 RMS 0.000000065 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 231 DE= -2.77D-11 DEPred=-7.05D-11 R= 3.93D-01 Trust test= 3.93D-01 RLast= 3.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-6.03201438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.59007 0.40993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 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-0.00001 0.01648 D91 0.00696 -0.00000 -0.00000 -0.00000 -0.00000 0.00695 D92 -3.12605 -0.00000 -0.00001 -0.00000 -0.00001 -3.12606 D93 3.13517 0.00000 0.00000 -0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 0.00000 -0.00000 0.00000 -0.00549 D96 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D97 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 -0.00000 0.00000 -0.00000 -3.14099 D99 3.12955 -0.00000 0.00001 0.00000 0.00001 3.12955 D100 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.14058 0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D103 3.13610 0.00000 0.00000 -0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D105 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D110 3.14088 0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.658885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618133 5.312582 7.284433 2 9 0 -1.113995 7.942153 3.832640 3 9 0 3.890609 9.618375 3.870331 4 8 0 3.106215 5.627725 4.901537 5 1 0 3.255420 5.388009 3.965254 6 7 0 5.272909 7.439832 0.955618 7 7 0 4.363219 6.039342 2.465086 8 7 0 4.956398 7.080639 3.087584 9 7 0 2.048754 7.544102 8.478211 10 7 0 -0.372962 9.400907 15.457645 11 6 0 4.576179 6.301047 1.187990 12 6 0 5.490169 7.904695 2.173831 13 6 0 4.935430 7.172724 4.539293 14 6 0 3.532500 6.929893 5.061228 15 6 0 2.417092 8.010125 4.922029 16 6 0 1.059376 7.519476 4.584776 17 6 0 0.115840 8.375095 4.148268 18 6 0 0.349420 9.806002 4.257577 19 6 0 1.638426 10.186036 4.202731 20 6 0 2.662361 9.349264 4.360364 21 6 0 3.065477 7.581997 6.293761 22 6 0 2.282574 6.923113 7.359869 23 6 0 0.985118 5.532049 8.862343 24 6 0 1.313423 6.768394 9.347573 25 6 0 0.950695 7.317982 10.667572 26 6 0 0.329407 6.523580 11.640437 27 6 0 -0.014624 7.054598 12.873231 28 6 0 0.265952 8.398121 13.149929 29 6 0 0.891139 9.200926 12.189838 30 6 0 1.229460 8.659376 10.958727 31 6 0 -0.087961 8.953650 14.428285 32 1 0 4.216021 5.648242 0.406181 33 1 0 6.011171 8.812932 2.439983 34 1 0 0.827463 6.468522 4.705286 35 1 0 -0.477364 10.443521 4.565434 36 1 0 3.693282 8.374080 6.689695 37 1 0 0.411231 4.748236 9.334514 38 1 0 0.117452 5.478733 11.441359 39 1 0 -0.494662 6.436536 13.623414 40 1 0 1.106651 10.240172 12.411367 41 1 0 1.713340 9.271435 10.207022 42 1 0 5.320199 8.149242 4.822491 43 1 0 5.578062 6.392540 4.956261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127772 0.000000 3 F 5.946436 5.277992 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701803 5.062907 4.278840 0.977932 0.000000 6 N 7.611602 7.022971 3.892602 4.852687 4.163910 7 N 5.593728 5.957412 3.873957 2.772324 1.975338 8 N 5.646555 6.176324 2.861591 2.970616 2.555118 9 N 2.567143 5.634071 5.378439 4.193247 5.145052 10 N 9.353087 11.739584 12.348732 11.737674 12.702108 11 C 6.847900 6.485791 4.320836 4.050258 3.207997 12 C 6.915921 6.809407 2.893682 4.278809 3.812743 13 C 4.690457 6.138968 2.742329 2.421625 2.517372 14 C 3.350095 4.911620 2.962164 1.379442 1.911894 15 C 3.673695 3.695939 2.421526 2.480150 2.914397 16 C 3.531394 2.338355 3.596066 2.805104 3.122430 17 C 4.633724 1.341475 3.983952 4.130109 4.337412 18 C 5.564380 2.407507 3.567238 5.047039 5.296127 19 C 5.766095 3.570406 2.346286 4.839518 5.068740 20 C 5.092681 4.064397 1.349499 3.786783 4.024845 21 C 2.868184 4.863622 3.271192 2.399818 3.204934 22 C 1.743842 5.001647 4.693303 2.898243 3.850504 23 C 1.714256 5.959261 7.075318 4.494017 5.399675 24 C 2.543381 6.138775 6.690625 4.927725 5.886100 25 C 3.989076 7.167205 7.754830 6.383603 7.345584 26 C 4.701287 8.065820 9.090351 7.343432 8.292135 27 C 6.077431 9.150336 10.142781 8.678911 9.634456 28 C 6.764095 9.429954 10.036837 9.153041 10.117111 29 C 6.301645 8.686071 8.853547 8.413896 9.368667 30 C 4.985231 7.535735 7.631956 7.028703 7.982168 31 C 8.197728 10.693155 11.302269 10.584114 11.548463 32 H 7.360166 6.738822 5.279032 4.630369 3.695603 33 H 7.417543 7.312027 2.681682 4.964228 4.653033 34 H 2.934852 2.588891 4.472313 2.436835 2.758646 35 H 6.173379 2.683119 4.499247 6.012229 6.312851 36 H 3.746028 5.608854 3.088046 3.329357 4.065823 37 H 2.444980 6.542021 8.104420 5.261913 6.109637 38 H 4.422632 8.091817 9.417740 7.191952 8.108465 39 H 6.775681 9.925206 11.156941 9.470567 10.413576 40 H 7.129391 9.154602 9.004797 9.037172 9.974844 41 H 4.921698 7.098842 6.709287 6.585203 7.511237 42 H 5.273812 6.513182 2.260241 3.356489 3.552827 43 H 4.718871 6.960420 3.799046 2.588042 2.717691 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185075 6.616549 6.142317 0.000000 10 N 15.685358 14.231589 13.667631 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815395 15.418372 12 C 1.321871 2.198724 1.341240 7.191562 14.597077 13 C 3.609427 2.431937 1.454778 4.897540 12.343186 14 C 4.488329 2.867600 2.438336 3.775517 11.377347 15 C 4.920705 3.702427 3.267600 3.605452 10.987169 16 C 5.561563 4.195147 4.197730 4.017252 11.127023 17 C 6.137026 5.131186 5.121686 4.814053 11.366319 18 C 6.382980 5.788897 5.479118 5.081111 11.230648 19 C 5.594179 5.257278 4.679314 5.042610 11.460157 20 C 4.696082 4.176192 3.468319 4.537818 11.505020 21 C 5.778299 4.326970 3.755864 2.409768 9.955303 22 C 7.086856 5.391571 5.042477 1.300380 8.874982 23 C 9.194622 7.252159 7.177537 2.308080 7.765980 24 C 9.303401 7.563161 7.249568 1.377761 6.863453 25 C 10.631012 8.975578 8.576608 2.459708 5.388455 26 C 11.808602 10.034600 9.740157 3.741296 4.831501 27 C 13.043615 11.336919 10.975911 4.879892 3.508956 28 C 13.217002 11.684062 11.179751 5.072739 2.596025 29 C 12.186429 10.799155 10.191809 4.226264 3.509488 30 C 10.858128 9.424805 8.850840 2.840429 4.833000 31 C 14.578866 13.092911 12.552499 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570240 16.176768 33 H 2.152619 3.226325 2.129031 7.332863 14.510769 34 H 5.896222 4.207643 4.476578 4.108940 11.209510 35 H 7.424187 6.873099 6.558870 5.486140 10.942496 36 H 6.020604 4.873104 4.030342 2.567513 9.719344 37 H 10.054178 8.029583 8.069869 3.351359 7.730138 38 H 11.848012 9.945566 9.786064 4.095842 5.635114 39 H 13.955089 12.176414 11.879926 5.845407 3.488080 40 H 12.507350 11.277443 10.570532 4.860666 3.489044 41 H 10.080366 8.798060 8.124249 2.466773 5.651412 42 H 3.931692 3.305276 2.069823 4.942958 12.127871 43 H 4.146695 2.794019 2.086121 5.117250 12.439616 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060381 3.622122 1.516442 0.000000 15 C 4.639575 4.124016 2.681372 1.558979 0.000000 16 C 5.038912 5.058950 3.891799 2.586688 1.482521 17 C 5.741041 5.744831 4.982675 3.820428 2.455131 18 C 6.290673 5.863810 5.295754 4.364615 2.818145 19 C 5.728193 4.914964 4.479236 3.863548 2.420392 20 C 4.797738 3.855412 3.152172 2.664903 1.472724 21 C 5.476491 4.791356 2.596611 1.470540 1.576498 22 C 6.613599 6.176338 3.880155 2.616507 2.672594 23 C 8.507807 8.406017 6.081573 4.784516 4.870060 24 C 8.800159 8.378482 6.033405 4.829404 4.727095 25 C 10.200037 9.648558 7.311293 6.184449 5.969979 26 C 11.284425 10.870031 8.488998 7.328771 7.190637 27 C 12.577288 12.062444 9.693890 8.580502 8.369462 28 C 12.886573 12.165962 9.871609 8.846078 8.513300 29 C 11.959493 11.097372 8.888235 7.934195 7.521142 30 C 10.593845 9.792730 7.559992 6.563200 6.186576 31 C 14.286215 13.505091 11.233802 10.244271 9.875952 32 H 1.080321 3.136817 4.463655 4.876402 5.404399 33 H 3.152182 1.080358 2.873083 4.069469 4.440997 34 H 5.143179 5.496515 4.171192 2.767089 2.224958 35 H 7.355645 6.912079 6.324329 5.354475 3.798216 36 H 5.945228 4.882843 2.758698 2.182529 2.210378 37 H 9.280295 9.329213 7.024291 5.723890 5.842382 38 H 11.211067 10.983553 8.586095 7.380683 7.361926 39 H 13.430248 13.002563 10.608917 9.474833 9.309597 40 H 12.390260 11.378788 9.275685 8.418268 7.923418 41 H 9.917762 8.981346 6.849059 5.938969 5.478807 42 H 4.144755 2.665350 1.087123 2.177080 2.908143 43 H 3.900257 3.168004 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442959 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058228 3.631790 2.650238 22 C 3.090793 4.137314 4.655358 4.585751 3.876529 23 C 4.717304 5.573244 6.314639 6.618035 6.136130 24 C 4.828344 5.572115 6.005367 6.185087 5.775187 25 C 6.087102 6.657010 6.902160 7.105834 6.843740 26 C 7.162892 7.720512 8.079686 8.393247 8.150253 27 C 8.370667 8.825288 9.051644 9.365685 9.214155 28 C 8.646582 9.002942 9.003501 9.226737 9.159907 29 C 7.790542 8.120956 7.973728 8.082249 8.028692 30 C 6.477310 6.906758 6.855263 6.938402 6.787307 31 C 10.013386 10.298301 10.215729 10.443234 10.444320 32 H 5.561167 6.184693 6.860818 6.453632 5.634447 33 H 5.549184 6.153444 6.028704 4.910560 3.897441 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375731 3.700083 2.727557 37 H 5.537136 6.335496 7.166597 7.576996 7.139973 38 H 7.215579 7.847170 8.389624 8.767542 8.461564 39 H 9.234975 9.690671 9.989228 10.361374 10.210527 40 H 8.286130 8.528718 8.200378 8.226021 8.248188 41 H 5.925089 6.329607 6.127148 6.074012 5.923690 42 H 4.313667 5.252708 5.269975 4.253009 2.952578 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098628 4.722049 3.021738 2.507079 1.401264 27 C 7.283858 5.974242 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489406 5.518434 4.953959 3.764837 2.422049 30 C 5.127729 4.132243 3.772890 2.485695 1.400650 31 C 8.831539 7.726902 6.621070 5.705511 4.230506 32 H 6.302917 7.329208 9.053116 9.467223 10.897088 33 H 5.004391 6.455938 8.790455 8.600220 9.774278 34 H 2.961720 3.061178 4.264148 4.677276 6.023754 35 H 4.871053 5.274410 6.687663 6.291449 7.003174 36 H 1.085495 2.131791 4.486835 3.912323 4.945768 37 H 4.931673 3.482993 1.080118 2.212501 2.944768 38 H 6.293832 4.840717 2.721582 2.734504 2.162378 39 H 8.228638 6.868900 5.067114 4.654257 3.406319 40 H 6.951834 6.156566 5.897183 4.634957 3.406515 41 H 4.471699 3.734290 4.039985 2.676527 2.147024 42 H 2.751395 4.143531 6.477887 6.199788 7.344966 43 H 3.084931 4.113281 6.090407 6.132866 7.408646 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919753 13.240224 13.622334 12.748764 11.372893 33 H 11.053142 12.175985 12.160697 11.019299 9.770227 34 H 6.953230 8.232127 8.680475 7.967973 6.638295 35 H 8.128499 8.984343 8.856057 7.845278 6.853511 36 H 6.264970 7.329783 7.313124 6.227941 4.937251 37 H 2.911327 4.245371 5.282060 5.311274 4.313303 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604369 9.719722 9.744412 8.660278 7.392413 43 H 8.499634 9.715703 9.968805 9.065259 7.751031 31 32 33 34 35 31 C 0.000000 32 H 15.035604 0.000000 33 H 13.451342 4.168234 0.000000 34 H 10.077230 5.535114 6.123617 0.000000 35 H 9.982344 7.894425 7.019790 4.186019 0.000000 36 H 8.632466 6.869207 4.860582 3.972650 5.117555 37 H 6.624289 9.746875 9.768093 4.956045 7.481310 38 H 4.586826 11.772941 11.263995 6.845325 8.501840 39 H 2.673777 14.053725 13.154553 9.015656 9.904708 40 H 2.673985 13.224164 11.203564 8.584112 8.006818 41 H 4.600514 10.744647 8.888671 6.237804 6.164454 42 H 11.052898 5.194036 2.567932 4.798253 6.240315 43 H 11.330594 4.807532 3.518172 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614219 2.249161 0.000000 39 H 8.328830 4.697411 2.460373 0.000000 40 H 6.550610 6.333404 4.958905 4.301268 0.000000 41 H 4.134853 4.787076 4.295933 4.958191 2.483075 42 H 2.486737 7.484862 8.832305 10.686543 8.928439 43 H 3.237853 6.969145 8.527004 10.582980 9.506651 41 42 43 41 H 0.000000 42 H 6.577380 0.000000 43 H 7.127034 1.780559 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): 0.3272174 0.0637438 0.0618389 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 2865.8978922683 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000039 -0.000031 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 861. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 920 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 121. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2878 1787. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 -0.000000058 -0.000000188 -0.000001025 2 9 -0.000000140 0.000001509 0.000000328 3 9 -0.000000057 0.000001404 0.000000838 4 8 -0.000000153 0.000000979 -0.000000980 5 1 -0.000000173 0.000001332 -0.000001076 6 7 -0.000000299 0.000002717 -0.000000245 7 7 -0.000000237 0.000002022 -0.000000866 8 7 -0.000000216 0.000001734 -0.000000309 9 7 0.000000075 -0.000000759 -0.000000038 10 7 0.000000496 -0.000003928 0.000000939 11 6 -0.000000327 0.000002549 -0.000000674 12 6 -0.000000259 0.000002122 -0.000000068 13 6 -0.000000142 0.000001042 -0.000000360 14 6 -0.000000151 0.000000749 -0.000000382 15 6 -0.000000020 0.000000904 0.000000204 16 6 -0.000000151 0.000001119 0.000000025 17 6 -0.000000125 0.000001310 0.000000475 18 6 -0.000000068 0.000001245 0.000001129 19 6 -0.000000111 0.000001347 0.000001219 20 6 -0.000000170 0.000001124 0.000000829 21 6 -0.000000029 0.000000276 -0.000000112 22 6 0.000000015 -0.000000159 -0.000000254 23 6 0.000000052 -0.000000870 -0.000000936 24 6 0.000000128 -0.000001108 -0.000000321 25 6 0.000000169 -0.000001737 -0.000000034 26 6 0.000000238 -0.000002133 -0.000000451 27 6 0.000000281 -0.000002787 -0.000000157 28 6 0.000000359 -0.000002882 0.000000418 29 6 0.000000352 -0.000002390 0.000000747 30 6 0.000000229 -0.000001883 0.000000542 31 6 0.000000368 -0.000003391 0.000000906 32 1 -0.000000371 0.000002981 -0.000001014 33 1 -0.000000205 0.000002008 0.000000379 34 1 -0.000000130 0.000001055 -0.000000448 35 1 -0.000000059 0.000001137 0.000001453 36 1 0.000000009 0.000000064 0.000000306 37 1 0.000000061 -0.000001083 -0.000001222 38 1 0.000000193 -0.000002057 -0.000000864 39 1 0.000000329 -0.000003064 -0.000000374 40 1 0.000000327 -0.000002523 0.000001298 41 1 0.000000194 -0.000001522 0.000000805 42 1 -0.000000098 0.000000901 0.000000106 43 1 -0.000000127 0.000000836 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003928 RMS 0.000001146 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 0.000000021 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 232 DE= -4.55D-13 DEPred=-2.66D-11 R= 1.71D-02 Trust test= 1.71D-02 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-7.61445934D-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: 0.69869 0.30131 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 0.00000 2.45736 R14 2.60359 -0.00000 -0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 -0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 -0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 -0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 -0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 0.00000 0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.01648 D91 0.00695 -0.00000 0.00000 -0.00000 0.00000 0.00695 D92 -3.12606 0.00000 0.00000 0.00000 0.00000 -3.12606 D93 3.13518 0.00000 -0.00000 0.00000 -0.00000 3.13518 D94 -0.00504 0.00000 -0.00000 0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 -0.00000 0.00000 -0.00000 -0.00549 D96 3.13748 0.00000 -0.00000 0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 -0.00000 0.00000 -0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12955 -0.00000 -0.00000 -0.00000 -0.00000 3.12955 D100 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D103 3.13611 -0.00000 -0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 -0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 0.00000 0.00000 -0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.177857D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618107 5.312592 7.284425 2 9 0 -1.113993 7.942159 3.832616 3 9 0 3.890613 9.618377 3.870335 4 8 0 3.106208 5.627728 4.901537 5 1 0 3.255421 5.388008 3.965256 6 7 0 5.272918 7.439825 0.955626 7 7 0 4.363232 6.039333 2.465094 8 7 0 4.956401 7.080636 3.087591 9 7 0 2.048747 7.544104 8.478211 10 7 0 -0.372938 9.400895 15.457659 11 6 0 4.576195 6.301035 1.187998 12 6 0 5.490169 7.904693 2.173838 13 6 0 4.935427 7.172724 4.539300 14 6 0 3.532494 6.929895 5.061229 15 6 0 2.417088 8.010129 4.922024 16 6 0 1.059373 7.519481 4.584765 17 6 0 0.115841 8.375100 4.148251 18 6 0 0.349421 9.806008 4.257559 19 6 0 1.638428 10.186041 4.202721 20 6 0 2.662361 9.349267 4.360360 21 6 0 3.065467 7.582000 6.293759 22 6 0 2.282560 6.923118 7.359866 23 6 0 0.985097 5.532058 8.862336 24 6 0 1.313413 6.768398 9.347571 25 6 0 0.950693 7.317982 10.667573 26 6 0 0.329425 6.523574 11.640446 27 6 0 -0.014600 7.054588 12.873243 28 6 0 0.265964 8.398115 13.149937 29 6 0 0.891130 9.200926 12.189838 30 6 0 1.229445 8.659380 10.958724 31 6 0 -0.087942 8.953641 14.428297 32 1 0 4.216045 5.648225 0.406189 33 1 0 6.011164 8.812935 2.439989 34 1 0 0.827459 6.468527 4.705274 35 1 0 -0.477364 10.443527 4.565410 36 1 0 3.693272 8.374083 6.689695 37 1 0 0.411203 4.748248 9.334505 38 1 0 0.117483 5.478723 11.441371 39 1 0 -0.494621 6.436521 13.623432 40 1 0 1.106633 10.240176 12.411365 41 1 0 1.713310 9.271444 10.207014 42 1 0 5.320195 8.149242 4.822498 43 1 0 5.578056 6.392540 4.956271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127765 0.000000 3 F 5.946434 5.277993 0.000000 4 O 2.826997 4.930444 4.195706 0.000000 5 H 3.701805 5.062910 4.278843 0.977932 0.000000 6 N 7.611600 7.022965 3.892606 4.852684 4.163907 7 N 5.593730 5.957421 3.873968 2.772324 1.975337 8 N 5.646556 6.176323 2.861595 2.970615 2.555116 9 N 2.567143 5.634086 5.378438 4.193247 5.145053 10 N 9.353087 11.739622 12.348735 11.737673 12.702109 11 C 6.847900 6.485795 4.320846 4.050257 3.207994 12 C 6.915920 6.809398 2.893682 4.278806 3.812740 13 C 4.690459 6.138967 2.742330 2.421625 2.517370 14 C 3.350096 4.911620 2.962164 1.379442 1.911894 15 C 3.673692 3.695938 2.421526 2.480149 2.914400 16 C 3.531389 2.338355 3.596066 2.805104 3.122434 17 C 4.633719 1.341475 3.983953 4.130108 4.337416 18 C 5.564374 2.407507 3.567238 5.047039 5.296130 19 C 5.766092 3.570407 2.346286 4.839518 5.068745 20 C 5.092678 4.064397 1.349499 3.786783 4.024848 21 C 2.868184 4.863623 3.271190 2.399817 3.204935 22 C 1.743842 5.001651 4.693302 2.898243 3.850506 23 C 1.714255 5.959267 7.075316 4.494018 5.399677 24 C 2.543381 6.138791 6.690625 4.927724 5.886101 25 C 3.989076 7.167229 7.754831 6.383602 7.345585 26 C 4.701287 8.065857 9.090352 7.343430 8.292135 27 C 6.077431 9.150376 10.142783 8.678909 9.634456 28 C 6.764095 9.429987 10.036839 9.153040 10.117112 29 C 6.301644 8.686092 8.853547 8.413897 9.368669 30 C 4.985231 7.535750 7.631956 7.028704 7.982171 31 C 8.197728 10.693191 11.302271 10.584113 11.548464 32 H 7.360167 6.738831 5.279045 4.630368 3.695601 33 H 7.417540 7.312012 2.681672 4.964225 4.653029 34 H 2.934847 2.588891 4.472314 2.436834 2.758650 35 H 6.173373 2.683119 4.499247 6.012228 6.312855 36 H 3.746029 5.608855 3.088042 3.329357 4.065824 37 H 2.444980 6.542024 8.104419 5.261914 6.109640 38 H 4.422632 8.091861 9.417741 7.191948 8.108463 39 H 6.775681 9.925253 11.156944 9.470564 10.413575 40 H 7.129390 9.154616 9.004798 9.037173 9.974847 41 H 4.921697 7.098844 6.709286 6.585205 7.511240 42 H 5.273815 6.513181 2.260239 3.356489 3.552825 43 H 4.718875 6.960420 3.799046 2.588043 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616551 6.142315 0.000000 10 N 15.685358 14.231590 13.667628 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815396 15.418375 12 C 1.321871 2.198724 1.341240 7.191559 14.597073 13 C 3.609427 2.431936 1.454778 4.897536 12.343178 14 C 4.488327 2.867603 2.438336 3.775516 11.377346 15 C 4.920704 3.702435 3.267601 3.605457 10.987178 16 C 5.561560 4.195155 4.197730 4.017262 11.127042 17 C 6.137022 5.131195 5.121686 4.814067 11.366349 18 C 6.382978 5.788908 5.479119 5.081123 11.230679 19 C 5.594179 5.257289 4.679316 5.042619 11.460179 20 C 4.696083 4.176202 3.468321 4.537822 11.505031 21 C 5.778298 4.326973 3.755864 2.409768 9.955303 22 C 7.086855 5.391573 5.042476 1.300380 8.874982 23 C 9.194621 7.252161 7.177536 2.308080 7.765980 24 C 9.303400 7.563163 7.249566 1.377761 6.863453 25 C 10.631011 8.975580 8.576605 2.459708 5.388455 26 C 11.808600 10.034599 9.740152 3.741295 4.831502 27 C 13.043613 11.336918 10.975906 4.879891 3.508956 28 C 13.217002 11.684063 11.179748 5.072739 2.596025 29 C 12.186430 10.799158 10.191809 4.226265 3.509488 30 C 10.858129 9.424809 8.850840 2.840430 4.833000 31 C 14.578866 13.092913 12.552496 6.477327 1.157949 32 H 2.151439 2.100885 3.128872 8.570243 16.176775 33 H 2.152620 3.226325 2.129031 7.332857 14.510761 34 H 5.896218 4.207649 4.476577 4.108950 11.209528 35 H 7.424184 6.873109 6.558871 5.486155 10.942536 36 H 6.020604 4.873106 4.030342 2.567511 9.719341 37 H 10.054177 8.029585 8.069869 3.351359 7.730137 38 H 11.848008 9.945563 9.786056 4.095840 5.635115 39 H 13.955086 12.176412 11.879919 5.845405 3.488081 40 H 12.507352 11.277448 10.570533 4.860667 3.489044 41 H 10.080368 8.798066 8.124252 2.466776 5.651412 42 H 3.931693 3.305276 2.069824 4.942954 12.127863 43 H 4.146695 2.794015 2.086120 5.117243 12.439601 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060382 3.622120 1.516442 0.000000 15 C 4.639580 4.124012 2.681372 1.558979 0.000000 16 C 5.038916 5.058943 3.891799 2.586688 1.482521 17 C 5.741046 5.744824 4.982674 3.820428 2.455131 18 C 6.290681 5.863803 5.295754 4.364615 2.818144 19 C 5.728202 4.914959 4.479237 3.863548 2.420392 20 C 4.797746 3.855408 3.152172 2.664904 1.472724 21 C 5.476493 4.791353 2.596611 1.470540 1.576499 22 C 6.613600 6.176336 3.880154 2.616507 2.672595 23 C 8.507807 8.406015 6.081573 4.784516 4.870061 24 C 8.800160 8.378479 6.033402 4.829403 4.727099 25 C 10.200039 9.648555 7.311288 6.184448 5.969985 26 C 11.284426 10.870025 8.488989 7.328768 7.190645 27 C 12.577289 12.062438 9.693881 8.580500 8.369471 28 C 12.886576 12.165958 9.871603 8.846077 8.513309 29 C 11.959497 11.097371 8.888233 7.934195 7.521148 30 C 10.593849 9.792729 7.559991 6.563201 6.186580 31 C 14.286218 13.505087 11.233796 10.244270 9.875962 32 H 1.080321 3.136817 4.463654 4.876404 5.404406 33 H 3.152183 1.080358 2.873083 4.069465 4.440988 34 H 5.143181 5.496509 4.171192 2.767089 2.224958 35 H 7.355652 6.912073 6.324329 5.354476 3.798217 36 H 5.945230 4.882841 2.758698 2.182528 2.210378 37 H 9.280295 9.329212 7.024292 5.723891 5.842382 38 H 11.211065 10.983545 8.586082 7.380678 7.361935 39 H 13.430248 13.002555 10.608905 9.474829 9.309608 40 H 12.390265 11.378789 9.275685 8.418270 7.923423 41 H 9.917767 8.981347 6.849062 5.938972 5.478808 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900255 3.168007 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058229 3.631791 2.650238 22 C 3.090796 4.137318 4.655361 4.585753 3.876530 23 C 4.717307 5.573249 6.314642 6.618037 6.136130 24 C 4.828353 5.572127 6.005379 6.185095 5.775190 25 C 6.087115 6.657029 6.902179 7.105847 6.843746 26 C 7.162911 7.720541 8.079715 8.393266 8.150263 27 C 8.370688 8.825319 9.051675 9.365706 9.214165 28 C 8.646599 9.002967 9.003528 9.226756 9.159916 29 C 7.790553 8.120972 7.973746 8.082262 8.028698 30 C 6.477319 6.906770 6.855276 6.938411 6.787312 31 C 10.013405 10.298329 10.215758 10.443255 10.444330 32 H 5.561175 6.184703 6.860830 6.453645 5.634458 33 H 5.549172 6.153429 6.028689 4.910546 3.897430 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375732 3.700083 2.727556 37 H 5.537137 6.335498 7.166598 7.576997 7.139973 38 H 7.215601 7.847204 8.389657 8.767564 8.461574 39 H 9.234999 9.690708 9.989265 10.361399 10.210540 40 H 8.286138 8.528730 8.200391 8.226031 8.248193 41 H 5.925090 6.329609 6.127149 6.074013 5.923691 42 H 4.313667 5.252707 5.269974 4.253009 2.952578 43 H 4.671885 5.866791 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098627 4.722048 3.021738 2.507079 1.401264 27 C 7.283857 5.974241 4.405095 3.778343 2.422013 28 C 7.450532 6.306124 5.207202 4.267448 2.792431 29 C 6.489407 5.518435 4.953958 3.764837 2.422048 30 C 5.127731 4.132244 3.772889 2.485694 1.400650 31 C 8.831539 7.726903 6.621069 5.705511 4.230507 32 H 6.302920 7.329211 9.053118 9.467227 10.897092 33 H 5.004386 6.455933 8.790452 8.600215 9.774272 34 H 2.961720 3.061182 4.264152 4.677286 6.023767 35 H 4.871055 5.274414 6.687668 6.291464 7.003197 36 H 1.085495 2.131791 4.486834 3.912321 4.945766 37 H 4.931673 3.482993 1.080119 2.212501 2.944767 38 H 6.293829 4.840715 2.721584 2.734503 2.162377 39 H 8.228636 6.868899 5.067115 4.654257 3.406319 40 H 6.951836 6.156567 5.897181 4.634957 3.406515 41 H 4.471701 3.734292 4.039983 2.676527 2.147024 42 H 2.751395 4.143530 6.477887 6.199784 7.344961 43 H 3.084930 4.113280 6.090406 6.132860 7.408637 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919756 13.240228 13.622340 12.748770 11.372899 33 H 11.053133 12.175976 12.160690 11.019294 9.770223 34 H 6.953250 8.232147 8.680491 7.967984 6.638303 35 H 8.128535 8.984384 8.856091 7.845301 6.853528 36 H 6.264965 7.329777 7.313121 6.227940 4.937251 37 H 2.911329 4.245372 5.282059 5.311272 4.313301 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393864 2.147683 1.083428 42 H 8.604360 9.719712 9.744405 8.660275 7.392412 43 H 8.499617 9.715685 9.968792 9.065252 7.751027 31 32 33 34 35 31 C 0.000000 32 H 15.035610 0.000000 33 H 13.451335 4.168234 0.000000 34 H 10.077248 5.535119 6.123607 0.000000 35 H 9.982382 7.894437 7.019775 4.186018 0.000000 36 H 8.632463 6.869210 4.860578 3.972651 5.117557 37 H 6.624288 9.746876 9.768090 4.956048 7.481312 38 H 4.586827 11.772943 11.263983 6.845348 8.501880 39 H 2.673777 14.053729 13.154542 9.015679 9.904754 40 H 2.673985 13.224171 11.203561 8.584120 8.006835 41 H 4.600515 10.744653 8.888670 6.237806 6.164457 42 H 11.052890 5.194037 2.567932 4.798253 6.240315 43 H 11.330580 4.807528 3.518177 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614212 2.249167 0.000000 39 H 8.328823 4.697412 2.460374 0.000000 40 H 6.550611 6.333401 4.958905 4.301268 0.000000 41 H 4.134856 4.787072 4.295932 4.958191 2.483075 42 H 2.486737 7.484863 8.832291 10.686531 8.928439 43 H 3.237852 6.969146 8.526983 10.582959 9.506648 41 42 43 41 H 0.000000 42 H 6.577384 0.000000 43 H 7.127037 1.780559 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): 0.3272167 0.0637437 0.0618388 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 2865.8973821951 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000031 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2170. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2411 1997. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2999. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3260 344. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 3 cycles NFock= 3 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 0.000000001 -0.000000150 -0.000001017 2 9 -0.000000145 0.000001493 0.000000346 3 9 -0.000000120 0.000001355 0.000000844 4 8 -0.000000152 0.000000899 -0.000000940 5 1 -0.000000203 0.000001361 -0.000001068 6 7 -0.000000311 0.000002696 -0.000000284 7 7 -0.000000273 0.000002058 -0.000000796 8 7 -0.000000206 0.000001662 -0.000000431 9 7 0.000000078 -0.000000678 -0.000000078 10 7 0.000000467 -0.000003906 0.000000990 11 6 -0.000000319 0.000002646 -0.000000733 12 6 -0.000000233 0.000002109 0.000000032 13 6 -0.000000128 0.000001059 -0.000000335 14 6 -0.000000110 0.000000787 -0.000000375 15 6 -0.000000063 0.000000948 0.000000239 16 6 -0.000000141 0.000001089 -0.000000005 17 6 -0.000000133 0.000001389 0.000000459 18 6 -0.000000105 0.000001268 0.000001127 19 6 -0.000000124 0.000001224 0.000001243 20 6 -0.000000051 0.000001215 0.000000774 21 6 -0.000000038 0.000000262 -0.000000050 22 6 -0.000000001 -0.000000215 -0.000000308 23 6 0.000000064 -0.000000939 -0.000000887 24 6 0.000000101 -0.000001146 -0.000000381 25 6 0.000000184 -0.000001709 -0.000000058 26 6 0.000000172 -0.000002195 -0.000000309 27 6 0.000000288 -0.000002546 -0.000000101 28 6 0.000000317 -0.000002826 0.000000547 29 6 0.000000249 -0.000002517 0.000000982 30 6 0.000000256 -0.000001779 0.000000583 31 6 0.000000496 -0.000003559 0.000000476 32 1 -0.000000385 0.000002985 -0.000001008 33 1 -0.000000195 0.000001983 0.000000360 34 1 -0.000000136 0.000001039 -0.000000445 35 1 -0.000000041 0.000001140 0.000001470 36 1 0.000000017 0.000000057 0.000000277 37 1 0.000000064 -0.000001091 -0.000001229 38 1 0.000000160 -0.000002068 -0.000000902 39 1 0.000000303 -0.000003051 -0.000000448 40 1 0.000000371 -0.000002567 0.000001270 41 1 0.000000249 -0.000001530 0.000000804 42 1 -0.000000091 0.000000902 0.000000093 43 1 -0.000000134 0.000000845 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003906 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000046 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 233 DE= 2.50D-11 DEPred=-4.18D-12 R=-5.99D+00 Trust test=-5.99D+00 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-4.87737338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.16734 0.83266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 -0.00000 0.00000 2.74913 R13 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-0.00000 0.01648 D91 0.00695 0.00000 -0.00000 -0.00000 -0.00000 0.00695 D92 -3.12606 -0.00000 -0.00000 -0.00000 -0.00000 -3.12606 D93 3.13518 -0.00000 0.00000 0.00000 0.00000 3.13518 D94 -0.00504 -0.00000 -0.00000 0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D96 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D99 3.12955 0.00000 0.00000 -0.00000 0.00000 3.12955 D100 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 -0.00000 0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 -0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 -0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 -0.00000 0.00061 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=-1.408543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618119 5.312588 7.284428 2 9 0 -1.113995 7.942151 3.832625 3 9 0 3.890607 9.618378 3.870331 4 8 0 3.106213 5.627728 4.901537 5 1 0 3.255425 5.388008 3.965257 6 7 0 5.272914 7.439828 0.955622 7 7 0 4.363231 6.039336 2.465092 8 7 0 4.956400 7.080639 3.087588 9 7 0 2.048750 7.544104 8.478211 10 7 0 -0.372945 9.400899 15.457655 11 6 0 4.576192 6.301038 1.187996 12 6 0 5.490167 7.904697 2.173834 13 6 0 4.935428 7.172727 4.539297 14 6 0 3.532497 6.929896 5.061229 15 6 0 2.417088 8.010127 4.922025 16 6 0 1.059374 7.519477 4.584769 17 6 0 0.115838 8.375094 4.148258 18 6 0 0.349416 9.806002 4.257566 19 6 0 1.638423 10.186037 4.202724 20 6 0 2.662358 9.349266 4.360361 21 6 0 3.065470 7.582000 6.293760 22 6 0 2.282566 6.923117 7.359867 23 6 0 0.985107 5.532054 8.862339 24 6 0 1.313417 6.768397 9.347572 25 6 0 0.950694 7.317982 10.667573 26 6 0 0.329406 6.523580 11.640438 27 6 0 -0.014620 7.054595 12.873234 28 6 0 0.265961 8.398117 13.149934 29 6 0 0.891146 9.200923 12.189843 30 6 0 1.229462 8.659376 10.958730 31 6 0 -0.087948 8.953644 14.428293 32 1 0 4.216042 5.648228 0.406188 33 1 0 6.011161 8.812938 2.439984 34 1 0 0.827462 6.468522 4.705279 35 1 0 -0.477369 10.443520 4.565419 36 1 0 3.693274 8.374084 6.689695 37 1 0 0.411218 4.748242 9.334509 38 1 0 0.117450 5.478733 11.441358 39 1 0 -0.494656 6.436533 13.623417 40 1 0 1.106661 10.240169 12.411374 41 1 0 1.713341 9.271435 10.207025 42 1 0 5.320195 8.149247 4.822494 43 1 0 5.578060 6.392545 4.956268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127767 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826996 4.930445 4.195706 0.000000 5 H 3.701805 5.062911 4.278842 0.977932 0.000000 6 N 7.611600 7.022968 3.892606 4.852684 4.163907 7 N 5.593729 5.957420 3.873966 2.772324 1.975337 8 N 5.646556 6.176324 2.861594 2.970615 2.555116 9 N 2.567143 5.634080 5.378439 4.193247 5.145053 10 N 9.353088 11.739609 12.348734 11.737673 12.702109 11 C 6.847899 6.485796 4.320844 4.050257 3.207995 12 C 6.915920 6.809401 2.893682 4.278807 3.812740 13 C 4.690459 6.138967 2.742330 2.421625 2.517371 14 C 3.350096 4.911620 2.962164 1.379442 1.911894 15 C 3.673693 3.695939 2.421526 2.480150 2.914399 16 C 3.531390 2.338355 3.596066 2.805104 3.122434 17 C 4.633720 1.341475 3.983952 4.130108 4.337416 18 C 5.564375 2.407507 3.567238 5.047039 5.296130 19 C 5.766092 3.570407 2.346286 4.839518 5.068744 20 C 5.092679 4.064397 1.349499 3.786783 4.024848 21 C 2.868184 4.863622 3.271191 2.399817 3.204935 22 C 1.743842 5.001649 4.693302 2.898243 3.850505 23 C 1.714255 5.959263 7.075317 4.494018 5.399677 24 C 2.543381 6.138784 6.690626 4.927725 5.886101 25 C 3.989076 7.167219 7.754831 6.383603 7.345585 26 C 4.701287 8.065835 9.090351 7.343432 8.292136 27 C 6.077431 9.150354 10.142782 8.678911 9.634457 28 C 6.764095 9.429975 10.036839 9.153040 10.117112 29 C 6.301645 8.686092 8.853548 8.413896 9.368669 30 C 4.985231 7.535753 7.631957 7.028703 7.982170 31 C 8.197729 10.693179 11.302271 10.584113 11.548464 32 H 7.360166 6.738831 5.279042 4.630368 3.695601 33 H 7.417541 7.312016 2.681674 4.964225 4.653029 34 H 2.934848 2.588892 4.472314 2.436834 2.758650 35 H 6.173374 2.683119 4.499247 6.012229 6.312855 36 H 3.746029 5.608855 3.088044 3.329357 4.065824 37 H 2.444980 6.542022 8.104420 5.261913 6.109639 38 H 4.422632 8.091829 9.417740 7.191951 8.108465 39 H 6.775681 9.925224 11.156942 9.470566 10.413577 40 H 7.129391 9.154624 9.004799 9.037172 9.974846 41 H 4.921698 7.098859 6.709288 6.585203 7.511238 42 H 5.273814 6.513181 2.260239 3.356489 3.552825 43 H 4.718874 6.960420 3.799046 2.588043 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616551 6.142316 0.000000 10 N 15.685358 14.231590 13.667629 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815396 15.418374 12 C 1.321871 2.198724 1.341240 7.191560 14.597074 13 C 3.609427 2.431936 1.454778 4.897537 12.343180 14 C 4.488328 2.867602 2.438336 3.775516 11.377346 15 C 4.920705 3.702433 3.267601 3.605455 10.987175 16 C 5.561562 4.195154 4.197731 4.017258 11.127036 17 C 6.137025 5.131195 5.121686 4.814061 11.366338 18 C 6.382980 5.788907 5.479119 5.081118 11.230668 19 C 5.594181 5.257288 4.679316 5.042615 11.460171 20 C 4.696084 4.176201 3.468321 4.537820 11.505028 21 C 5.778298 4.326973 3.755864 2.409768 9.955303 22 C 7.086855 5.391573 5.042476 1.300380 8.874982 23 C 9.194621 7.252160 7.177536 2.308080 7.765980 24 C 9.303400 7.563163 7.249567 1.377761 6.863453 25 C 10.631012 8.975580 8.576606 2.459708 5.388455 26 C 11.808601 10.034600 9.740155 3.741296 4.831502 27 C 13.043614 11.336919 10.975909 4.879891 3.508956 28 C 13.217002 11.684063 11.179749 5.072739 2.596025 29 C 12.186429 10.799157 10.191808 4.226264 3.509488 30 C 10.858129 9.424808 8.850839 2.840429 4.833000 31 C 14.578866 13.092913 12.552497 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570242 16.176773 33 H 2.152620 3.226325 2.129031 7.332859 14.510763 34 H 5.896219 4.207648 4.476577 4.108946 11.209522 35 H 7.424187 6.873108 6.558872 5.486149 10.942521 36 H 6.020605 4.873106 4.030342 2.567512 9.719342 37 H 10.054177 8.029584 8.069869 3.351359 7.730139 38 H 11.848011 9.945566 9.786062 4.095842 5.635114 39 H 13.955088 12.176414 11.879924 5.845407 3.488080 40 H 12.507351 11.277446 10.570530 4.860666 3.489044 41 H 10.080367 8.798063 8.124248 2.466773 5.651412 42 H 3.931693 3.305276 2.069824 4.942956 12.127865 43 H 4.146695 2.794016 2.086120 5.117245 12.439605 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060382 3.622120 1.516442 0.000000 15 C 4.639579 4.124013 2.681372 1.558979 0.000000 16 C 5.038916 5.058945 3.891799 2.586688 1.482521 17 C 5.741047 5.744826 4.982674 3.820428 2.455131 18 C 6.290681 5.863805 5.295754 4.364615 2.818144 19 C 5.728202 4.914961 4.479237 3.863548 2.420392 20 C 4.797745 3.855409 3.152172 2.664904 1.472724 21 C 5.476493 4.791354 2.596611 1.470540 1.576498 22 C 6.613600 6.176337 3.880154 2.616507 2.672594 23 C 8.507807 8.406015 6.081573 4.784516 4.870060 24 C 8.800160 8.378480 6.033403 4.829403 4.727097 25 C 10.200039 9.648556 7.311290 6.184449 5.969982 26 C 11.284426 10.870028 8.488995 7.328770 7.190640 27 C 12.577289 12.062442 9.693886 8.580502 8.369466 28 C 12.886575 12.165959 9.871605 8.846078 8.513306 29 C 11.959496 11.097370 8.888231 7.934194 7.521148 30 C 10.593848 9.792729 7.559988 6.563200 6.186581 31 C 14.286217 13.505088 11.233798 10.244270 9.875958 32 H 1.080321 3.136817 4.463654 4.876404 5.404405 33 H 3.152183 1.080358 2.873083 4.069466 4.440990 34 H 5.143181 5.496510 4.171192 2.767089 2.224958 35 H 7.355653 6.912075 6.324329 5.354475 3.798217 36 H 5.945230 4.882842 2.758698 2.182529 2.210378 37 H 9.280295 9.329212 7.024291 5.723890 5.842382 38 H 11.211066 10.983551 8.586092 7.380682 7.361929 39 H 13.430249 13.002560 10.608913 9.474832 9.309601 40 H 12.390264 11.378786 9.275681 8.418267 7.923424 41 H 9.917765 8.981344 6.849055 5.938969 5.478812 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900255 3.168006 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058228 3.631791 2.650238 22 C 3.090795 4.137316 4.655359 4.585752 3.876529 23 C 4.717305 5.573246 6.314639 6.618035 6.136129 24 C 4.828349 5.572122 6.005373 6.185092 5.775189 25 C 6.087110 6.657022 6.902171 7.105841 6.843744 26 C 7.162899 7.720524 8.079697 8.393254 8.150257 27 C 8.370677 8.825302 9.051657 9.365694 9.214159 28 C 8.646593 9.002958 9.003518 9.226749 9.159913 29 C 7.790553 8.120972 7.973746 8.082261 8.028698 30 C 6.477320 6.906772 6.855278 6.938412 6.787313 31 C 10.013398 10.298319 10.215748 10.443247 10.444326 32 H 5.561175 6.184703 6.860830 6.453644 5.634457 33 H 5.549175 6.153433 6.028692 4.910549 3.897432 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700083 2.727557 37 H 5.537136 6.335496 7.166597 7.576996 7.139973 38 H 7.215585 7.847179 8.389633 8.767548 8.461566 39 H 9.234984 9.690685 9.989242 10.361384 10.210532 40 H 8.286142 8.528736 8.200397 8.226035 8.248195 41 H 5.925099 6.329621 6.127163 6.074022 5.923696 42 H 4.313667 5.252707 5.269974 4.253008 2.952577 43 H 4.671885 5.866792 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098628 4.722049 3.021738 2.507079 1.401264 27 C 7.283858 5.974242 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489406 5.518434 4.953959 3.764837 2.422049 30 C 5.127729 4.132243 3.772890 2.485695 1.400650 31 C 8.831539 7.726902 6.621070 5.705511 4.230507 32 H 6.302920 7.329210 9.053117 9.467226 10.897091 33 H 5.004387 6.455935 8.790453 8.600216 9.774274 34 H 2.961720 3.061180 4.264150 4.677282 6.023763 35 H 4.871054 5.274412 6.687665 6.291457 7.003188 36 H 1.085495 2.131791 4.486834 3.912322 4.945767 37 H 4.931673 3.482993 1.080118 2.212501 2.944768 38 H 6.293832 4.840717 2.721582 2.734504 2.162378 39 H 8.228637 6.868900 5.067114 4.654258 3.406319 40 H 6.951834 6.156566 5.897183 4.634957 3.406515 41 H 4.471699 3.734290 4.039984 2.676527 2.147024 42 H 2.751395 4.143530 6.477887 6.199786 7.344963 43 H 3.084930 4.113280 6.090406 6.132862 7.408640 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919755 13.240227 13.622339 12.748769 11.372898 33 H 11.053138 12.175981 12.160692 11.019294 9.770223 34 H 6.953238 8.232136 8.680485 7.967984 6.638305 35 H 8.128513 8.984361 8.856078 7.845300 6.853530 36 H 6.264969 7.329781 7.313122 6.227938 4.937248 37 H 2.911327 4.245371 5.282060 5.311274 4.313303 38 H 1.084557 2.133319 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604366 9.719718 9.744408 8.660273 7.392409 43 H 8.499627 9.715695 9.968796 9.065250 7.751024 31 32 33 34 35 31 C 0.000000 32 H 15.035609 0.000000 33 H 13.451337 4.168234 0.000000 34 H 10.077242 5.535119 6.123609 0.000000 35 H 9.982368 7.894437 7.019779 4.186018 0.000000 36 H 8.632464 6.869209 4.860579 3.972651 5.117556 37 H 6.624289 9.746875 9.768091 4.956046 7.481310 38 H 4.586827 11.772942 11.263991 6.845331 8.501850 39 H 2.673777 14.053727 13.154548 9.015665 9.904725 40 H 2.673985 13.224170 11.203559 8.584123 8.006842 41 H 4.600515 10.744652 8.888667 6.237813 6.164472 42 H 11.052892 5.194036 2.567932 4.798252 6.240315 43 H 11.330584 4.807529 3.518176 4.757830 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614218 2.249162 0.000000 39 H 8.328828 4.697411 2.460374 0.000000 40 H 6.550607 6.333404 4.958905 4.301268 0.000000 41 H 4.134850 4.787075 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832302 10.686539 8.928433 43 H 3.237851 6.969145 8.526999 10.582972 9.506641 41 42 43 41 H 0.000000 42 H 6.577376 0.000000 43 H 7.127027 1.780559 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): 0.3272169 0.0637437 0.0618389 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 2865.8975256456 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000019 -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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 920 278. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3328 325. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 Conv=0.21D-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 -0.000000018 -0.000000154 -0.000001052 2 9 -0.000000200 0.000001486 0.000000317 3 9 -0.000000142 0.000001370 0.000000866 4 8 -0.000000149 0.000000907 -0.000000946 5 1 -0.000000194 0.000001340 -0.000001083 6 7 -0.000000320 0.000002696 -0.000000246 7 7 -0.000000246 0.000002003 -0.000000829 8 7 -0.000000222 0.000001693 -0.000000393 9 7 0.000000085 -0.000000744 0.000000011 10 7 0.000000484 -0.000003913 0.000000997 11 6 -0.000000309 0.000002629 -0.000000723 12 6 -0.000000239 0.000002148 -0.000000019 13 6 -0.000000137 0.000001051 -0.000000314 14 6 -0.000000110 0.000000844 -0.000000378 15 6 -0.000000145 0.000000938 0.000000182 16 6 -0.000000092 0.000001099 0.000000037 17 6 -0.000000065 0.000001311 0.000000495 18 6 -0.000000132 0.000001278 0.000001107 19 6 -0.000000031 0.000001268 0.000001235 20 6 -0.000000060 0.000001154 0.000000782 21 6 -0.000000023 0.000000261 -0.000000052 22 6 -0.000000006 -0.000000215 -0.000000337 23 6 0.000000057 -0.000000871 -0.000000869 24 6 0.000000096 -0.000001095 -0.000000328 25 6 0.000000183 -0.000001721 -0.000000067 26 6 0.000000240 -0.000002153 -0.000000412 27 6 0.000000295 -0.000002739 -0.000000134 28 6 0.000000340 -0.000002851 0.000000485 29 6 0.000000310 -0.000002418 0.000000811 30 6 0.000000217 -0.000001875 0.000000540 31 6 0.000000419 -0.000003454 0.000000706 32 1 -0.000000368 0.000002975 -0.000001003 33 1 -0.000000212 0.000001993 0.000000366 34 1 -0.000000137 0.000001074 -0.000000452 35 1 -0.000000069 0.000001160 0.000001465 36 1 0.000000009 0.000000063 0.000000281 37 1 0.000000060 -0.000001093 -0.000001231 38 1 0.000000184 -0.000002060 -0.000000874 39 1 0.000000320 -0.000003061 -0.000000397 40 1 0.000000343 -0.000002536 0.000001288 41 1 0.000000206 -0.000001520 0.000000812 42 1 -0.000000095 0.000000896 0.000000092 43 1 -0.000000126 0.000000837 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003913 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000012 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 234 DE= -2.77D-11 DEPred=-1.41D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 4.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.83593091D-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: 0.96714 0.03286 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 0.00000 -0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 -0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 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-0.00000 0.00000 -0.00000 -0.00000 0.01648 D91 0.00695 -0.00000 0.00000 -0.00000 -0.00000 0.00695 D92 -3.12606 -0.00000 0.00000 -0.00000 -0.00000 -3.12606 D93 3.13518 0.00000 -0.00000 0.00000 0.00000 3.13518 D94 -0.00504 0.00000 -0.00000 0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 -0.00000 0.00000 0.00000 -0.00549 D96 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 -0.00000 -0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12955 -0.00000 -0.00000 0.00000 0.00000 3.12955 D100 -0.00786 -0.00000 -0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D103 3.13611 -0.00000 -0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 -0.00000 0.00000 0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 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 NO Predicted change in Energy=-5.104370D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618113 5.312591 7.284427 2 9 0 -1.113995 7.942149 3.832618 3 9 0 3.890607 9.618379 3.870332 4 8 0 3.106212 5.627729 4.901538 5 1 0 3.255427 5.388008 3.965258 6 7 0 5.272914 7.439827 0.955624 7 7 0 4.363237 6.039332 2.465095 8 7 0 4.956401 7.080639 3.087590 9 7 0 2.048748 7.544105 8.478211 10 7 0 -0.372936 9.400895 15.457660 11 6 0 4.576198 6.301034 1.187998 12 6 0 5.490164 7.904698 2.173836 13 6 0 4.935427 7.172729 4.539299 14 6 0 3.532495 6.929897 5.061229 15 6 0 2.417086 8.010128 4.922024 16 6 0 1.059373 7.519477 4.584766 17 6 0 0.115838 8.375094 4.148252 18 6 0 0.349415 9.806001 4.257558 19 6 0 1.638421 10.186037 4.202719 20 6 0 2.662356 9.349267 4.360359 21 6 0 3.065467 7.582002 6.293759 22 6 0 2.282563 6.923119 7.359866 23 6 0 0.985103 5.532057 8.862338 24 6 0 1.313414 6.768398 9.347572 25 6 0 0.950693 7.317982 10.667573 26 6 0 0.329405 6.523580 11.640438 27 6 0 -0.014619 7.054594 12.873235 28 6 0 0.265964 8.398115 13.149937 29 6 0 0.891150 9.200921 12.189846 30 6 0 1.229464 8.659375 10.958732 31 6 0 -0.087941 8.953641 14.428297 32 1 0 4.216051 5.648221 0.406191 33 1 0 6.011154 8.812943 2.439985 34 1 0 0.827461 6.468523 4.705277 35 1 0 -0.477371 10.443519 4.565409 36 1 0 3.693271 8.374086 6.689694 37 1 0 0.411212 4.748244 9.334507 38 1 0 0.117446 5.478734 11.441357 39 1 0 -0.494656 6.436532 13.623418 40 1 0 1.106668 10.240166 12.411379 41 1 0 1.713344 9.271435 10.207028 42 1 0 5.320193 8.149248 4.822496 43 1 0 5.578059 6.392547 4.956271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127765 0.000000 3 F 5.946434 5.277993 0.000000 4 O 2.826996 4.930444 4.195706 0.000000 5 H 3.701805 5.062912 4.278843 0.977932 0.000000 6 N 7.611599 7.022964 3.892606 4.852683 4.163906 7 N 5.593730 5.957424 3.873970 2.772325 1.975337 8 N 5.646556 6.176324 2.861595 2.970615 2.555115 9 N 2.567143 5.634085 5.378439 4.193247 5.145053 10 N 9.353088 11.739621 12.348735 11.737673 12.702109 11 C 6.847899 6.485797 4.320848 4.050256 3.207994 12 C 6.915919 6.809396 2.893680 4.278806 3.812738 13 C 4.690459 6.138967 2.742329 2.421625 2.517370 14 C 3.350096 4.911620 2.962164 1.379442 1.911894 15 C 3.673692 3.695938 2.421526 2.480150 2.914401 16 C 3.531388 2.338355 3.596066 2.805104 3.122436 17 C 4.633718 1.341475 3.983953 4.130108 4.337417 18 C 5.564375 2.407507 3.567238 5.047039 5.296132 19 C 5.766092 3.570407 2.346286 4.839518 5.068745 20 C 5.092678 4.064397 1.349499 3.786783 4.024849 21 C 2.868184 4.863623 3.271190 2.399817 3.204935 22 C 1.743842 5.001651 4.693302 2.898243 3.850506 23 C 1.714255 5.959265 7.075317 4.494018 5.399677 24 C 2.543381 6.138789 6.690625 4.927724 5.886102 25 C 3.989076 7.167227 7.754831 6.383602 7.345585 26 C 4.701287 8.065842 9.090351 7.343431 8.292136 27 C 6.077431 9.150363 10.142783 8.678910 9.634457 28 C 6.764095 9.429986 10.036839 9.153040 10.117112 29 C 6.301645 8.686103 8.853549 8.413896 9.368669 30 C 4.985231 7.535763 7.631958 7.028703 7.982170 31 C 8.197729 10.693190 11.302272 10.584113 11.548465 32 H 7.360167 6.738835 5.279047 4.630368 3.695601 33 H 7.417539 7.312007 2.681668 4.964224 4.653028 34 H 2.934846 2.588891 4.472314 2.436834 2.758652 35 H 6.173374 2.683119 4.499247 6.012229 6.312857 36 H 3.746029 5.608855 3.088043 3.329357 4.065824 37 H 2.444980 6.542024 8.104419 5.261914 6.109639 38 H 4.422632 8.091833 9.417739 7.191950 8.108465 39 H 6.775681 9.925232 11.156942 9.470565 10.413577 40 H 7.129391 9.154636 9.004800 9.037171 9.974846 41 H 4.921698 7.098869 6.709289 6.585203 7.511239 42 H 5.273815 6.513181 2.260238 3.356489 3.552825 43 H 4.718875 6.960420 3.799045 2.588043 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616552 6.142315 0.000000 10 N 15.685358 14.231591 13.667628 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418376 12 C 1.321871 2.198724 1.341240 7.191559 14.597073 13 C 3.609427 2.431936 1.454778 4.897536 12.343178 14 C 4.488327 2.867604 2.438336 3.775516 11.377346 15 C 4.920704 3.702437 3.267601 3.605456 10.987178 16 C 5.561560 4.195159 4.197731 4.017260 11.127042 17 C 6.137021 5.131199 5.121686 4.814066 11.366348 18 C 6.382977 5.788911 5.479119 5.081123 11.230680 19 C 5.594179 5.257293 4.679316 5.042619 11.460179 20 C 4.696083 4.176205 3.468322 4.537822 11.505031 21 C 5.778298 4.326975 3.755864 2.409768 9.955303 22 C 7.086855 5.391574 5.042476 1.300380 8.874982 23 C 9.194620 7.252161 7.177536 2.308080 7.765980 24 C 9.303399 7.563164 7.249567 1.377761 6.863453 25 C 10.631011 8.975581 8.576606 2.459708 5.388455 26 C 11.808600 10.034601 9.740155 3.741296 4.831502 27 C 13.043614 11.336920 10.975908 4.879891 3.508956 28 C 13.217002 11.684064 11.179748 5.072739 2.596025 29 C 12.186429 10.799158 10.191807 4.226264 3.509488 30 C 10.858128 9.424809 8.850838 2.840429 4.833000 31 C 14.578865 13.092914 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176776 33 H 2.152620 3.226325 2.129031 7.332856 14.510760 34 H 5.896218 4.207652 4.476577 4.108948 11.209527 35 H 7.424183 6.873113 6.558872 5.486155 10.942536 36 H 6.020604 4.873107 4.030342 2.567511 9.719341 37 H 10.054175 8.029585 8.069868 3.351359 7.730139 38 H 11.848009 9.945566 9.786062 4.095842 5.635114 39 H 13.955087 12.176414 11.879923 5.845406 3.488080 40 H 12.507351 11.277447 10.570530 4.860666 3.489044 41 H 10.080367 8.798065 8.124247 2.466773 5.651412 42 H 3.931693 3.305276 2.069824 4.942955 12.127863 43 H 4.146696 2.794014 2.086120 5.117243 12.439600 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537505 0.000000 14 C 4.060382 3.622119 1.516442 0.000000 15 C 4.639582 4.124010 2.681372 1.558979 0.000000 16 C 5.038918 5.058942 3.891799 2.586688 1.482521 17 C 5.741049 5.744822 4.982674 3.820428 2.455131 18 C 6.290683 5.863800 5.295754 4.364615 2.818145 19 C 5.728204 4.914956 4.479237 3.863548 2.420392 20 C 4.797748 3.855406 3.152172 2.664904 1.472724 21 C 5.476494 4.791353 2.596611 1.470540 1.576498 22 C 6.613600 6.176335 3.880154 2.616507 2.672595 23 C 8.507807 8.406014 6.081573 4.784516 4.870061 24 C 8.800161 8.378479 6.033403 4.829403 4.727098 25 C 10.200040 9.648555 7.311289 6.184449 5.969984 26 C 11.284426 10.870027 8.488993 7.328770 7.190642 27 C 12.577289 12.062440 9.693885 8.580501 8.369468 28 C 12.886576 12.165958 9.871603 8.846077 8.513308 29 C 11.959498 11.097369 8.888229 7.934194 7.521151 30 C 10.593849 9.792727 7.559987 6.563199 6.186583 31 C 14.286218 13.505086 11.233795 10.244270 9.875961 32 H 1.080321 3.136817 4.463654 4.876405 5.404408 33 H 3.152183 1.080358 2.873084 4.069463 4.440985 34 H 5.143183 5.496508 4.171192 2.767089 2.224958 35 H 7.355655 6.912070 6.324329 5.354476 3.798217 36 H 5.945231 4.882841 2.758698 2.182528 2.210378 37 H 9.280295 9.329211 7.024291 5.723890 5.842382 38 H 11.211066 10.983549 8.586091 7.380682 7.361929 39 H 13.430249 13.002558 10.608911 9.474832 9.309603 40 H 12.390265 11.378785 9.275679 8.418267 7.923427 41 H 9.917767 8.981342 6.849054 5.938969 5.478815 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900254 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058229 3.631792 2.650238 22 C 3.090796 4.137317 4.655361 4.585754 3.876530 23 C 4.717306 5.573247 6.314641 6.618037 6.136130 24 C 4.828351 5.572126 6.005378 6.185095 5.775190 25 C 6.087114 6.657028 6.902178 7.105846 6.843746 26 C 7.162902 7.720529 8.079703 8.393258 8.150259 27 C 8.370680 8.825308 9.051665 9.365700 9.214162 28 C 8.646598 9.002966 9.003527 9.226756 9.159916 29 C 7.790558 8.120982 7.973756 8.082269 8.028702 30 C 6.477325 6.906781 6.855287 6.938419 6.787316 31 C 10.013404 10.298329 10.215758 10.443255 10.444330 32 H 5.561179 6.184707 6.860834 6.453648 5.634461 33 H 5.549169 6.153425 6.028684 4.910541 3.897426 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388275 4.375733 3.700084 2.727557 37 H 5.537137 6.335497 7.166599 7.576997 7.139973 38 H 7.215587 7.847183 8.389637 8.767551 8.461567 39 H 9.234988 9.690691 9.989249 10.361389 10.210534 40 H 8.286148 8.528746 8.200410 8.226044 8.248199 41 H 5.925104 6.329630 6.127173 6.074030 5.923700 42 H 4.313666 5.252707 5.269974 4.253008 2.952577 43 H 4.671885 5.866792 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098628 4.722049 3.021738 2.507079 1.401264 27 C 7.283858 5.974241 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489406 5.518434 4.953959 3.764837 2.422049 30 C 5.127729 4.132243 3.772890 2.485694 1.400650 31 C 8.831539 7.726902 6.621070 5.705511 4.230507 32 H 6.302921 7.329212 9.053118 9.467227 10.897093 33 H 5.004384 6.455932 8.790450 8.600214 9.774271 34 H 2.961720 3.061181 4.264150 4.677284 6.023765 35 H 4.871056 5.274415 6.687668 6.291464 7.003197 36 H 1.085495 2.131791 4.486834 3.912322 4.945766 37 H 4.931673 3.482993 1.080118 2.212501 2.944768 38 H 6.293832 4.840717 2.721582 2.734504 2.162378 39 H 8.228637 6.868900 5.067114 4.654258 3.406319 40 H 6.951834 6.156566 5.897183 4.634957 3.406515 41 H 4.471699 3.734290 4.039984 2.676527 2.147024 42 H 2.751395 4.143530 6.477887 6.199785 7.344962 43 H 3.084930 4.113280 6.090406 6.132860 7.408638 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919756 13.240228 13.622341 12.748772 11.372901 33 H 11.053135 12.175978 12.160689 11.019290 9.770220 34 H 6.953241 8.232140 8.680489 7.967989 6.638309 35 H 8.128521 8.984371 8.856091 7.845314 6.853542 36 H 6.264968 7.329780 7.313121 6.227937 4.937247 37 H 2.911327 4.245371 5.282060 5.311274 4.313303 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604365 9.719716 9.744406 8.660271 7.392407 43 H 8.499625 9.715692 9.968792 9.065246 7.751020 31 32 33 34 35 31 C 0.000000 32 H 15.035611 0.000000 33 H 13.451334 4.168234 0.000000 34 H 10.077247 5.535122 6.123604 0.000000 35 H 9.982382 7.894441 7.019770 4.186019 0.000000 36 H 8.632463 6.869211 4.860577 3.972651 5.117558 37 H 6.624290 9.746876 9.768089 4.956046 7.481313 38 H 4.586826 11.772942 11.263988 6.845333 8.501856 39 H 2.673777 14.053728 13.154545 9.015668 9.904735 40 H 2.673985 13.224173 11.203555 8.584129 8.006858 41 H 4.600515 10.744655 8.888664 6.237818 6.164485 42 H 11.052890 5.194037 2.567932 4.798252 6.240315 43 H 11.330579 4.807527 3.518179 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614218 2.249162 0.000000 39 H 8.328827 4.697411 2.460374 0.000000 40 H 6.550606 6.333404 4.958905 4.301268 0.000000 41 H 4.134849 4.787075 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832301 10.686538 8.928431 43 H 3.237851 6.969145 8.526997 10.582969 9.506637 41 42 43 41 H 0.000000 42 H 6.577374 0.000000 43 H 7.127023 1.780559 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): 0.3272167 0.0637437 0.0618389 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 2865.8973697436 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000005 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1956 67. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2345 1826. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 2 cycles NFock= 2 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 0.000000006 -0.000000159 -0.000001052 2 9 -0.000000257 0.000001481 0.000000315 3 9 -0.000000195 0.000001358 0.000000869 4 8 -0.000000134 0.000000894 -0.000000948 5 1 -0.000000209 0.000001345 -0.000001083 6 7 -0.000000308 0.000002664 -0.000000243 7 7 -0.000000321 0.000002045 -0.000000840 8 7 -0.000000205 0.000001674 -0.000000386 9 7 0.000000033 -0.000000734 -0.000000015 10 7 0.000000457 -0.000003902 0.000000988 11 6 -0.000000323 0.000002646 -0.000000732 12 6 -0.000000193 0.000002131 -0.000000018 13 6 -0.000000137 0.000001049 -0.000000293 14 6 -0.000000128 0.000000901 -0.000000386 15 6 -0.000000192 0.000000930 0.000000140 16 6 -0.000000053 0.000001111 0.000000038 17 6 0.000000009 0.000001245 0.000000515 18 6 -0.000000161 0.000001303 0.000001120 19 6 -0.000000013 0.000001302 0.000001227 20 6 0.000000015 0.000001115 0.000000783 21 6 -0.000000024 0.000000257 -0.000000036 22 6 0.000000024 -0.000000222 -0.000000334 23 6 0.000000057 -0.000000872 -0.000000863 24 6 0.000000122 -0.000001079 -0.000000307 25 6 0.000000193 -0.000001720 -0.000000066 26 6 0.000000248 -0.000002149 -0.000000422 27 6 0.000000293 -0.000002735 -0.000000139 28 6 0.000000330 -0.000002836 0.000000499 29 6 0.000000301 -0.000002421 0.000000814 30 6 0.000000220 -0.000001895 0.000000537 31 6 0.000000443 -0.000003470 0.000000699 32 1 -0.000000389 0.000002989 -0.000001002 33 1 -0.000000188 0.000001985 0.000000370 34 1 -0.000000141 0.000001095 -0.000000461 35 1 -0.000000076 0.000001166 0.000001481 36 1 0.000000006 0.000000054 0.000000280 37 1 0.000000056 -0.000001101 -0.000001231 38 1 0.000000190 -0.000002062 -0.000000869 39 1 0.000000317 -0.000003064 -0.000000397 40 1 0.000000336 -0.000002533 0.000001284 41 1 0.000000206 -0.000001518 0.000000813 42 1 -0.000000092 0.000000893 0.000000086 43 1 -0.000000125 0.000000836 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003902 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000030 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 235 Trust test= 0.00D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.85096225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.04952575D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 -0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.94604 -0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 -0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 0.00000 -0.00000 -0.00000 2.51659 R32 2.79248 -0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 0.00000 0.00000 -0.00000 -0.00000 2.58539 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78759 -0.00000 0.00000 -0.00000 -0.00000 2.78759 R37 2.64800 -0.00000 0.00000 -0.00000 -0.00000 2.64800 R38 2.64685 -0.00000 0.00000 -0.00000 -0.00000 2.64685 R39 2.61856 -0.00000 0.00000 -0.00000 -0.00000 2.61856 R40 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R41 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 -0.00000 0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 -0.00000 0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 A1 1.55344 -0.00000 0.00000 0.00000 0.00000 1.55344 A2 1.87034 0.00000 0.00000 -0.00000 -0.00000 1.87034 A3 1.79467 -0.00000 0.00000 -0.00000 -0.00000 1.79467 A4 1.79475 -0.00000 0.00000 -0.00000 -0.00000 1.79475 A5 1.91189 -0.00000 0.00000 0.00000 0.00000 1.91189 A6 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A7 2.27402 -0.00000 0.00000 -0.00000 -0.00000 2.27402 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99894 0.00000 0.00000 0.00000 0.00000 1.99894 A10 2.15931 -0.00000 0.00000 0.00000 0.00000 2.15931 A11 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21673 -0.00000 0.00000 -0.00000 -0.00000 2.21673 A14 2.14194 0.00000 0.00000 0.00000 0.00000 2.14194 A15 1.92480 -0.00000 0.00000 0.00000 0.00000 1.92480 A16 1.88779 -0.00000 0.00000 -0.00000 -0.00000 1.88779 A17 1.90383 0.00000 0.00000 0.00000 0.00000 1.90383 A18 1.96234 0.00000 0.00000 0.00000 0.00000 1.96234 A19 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A20 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A21 1.97927 -0.00000 0.00000 -0.00000 -0.00000 1.97927 A22 2.00717 -0.00000 0.00000 0.00000 0.00000 2.00717 A23 2.00148 -0.00000 0.00000 -0.00000 -0.00000 2.00148 A24 2.11791 0.00000 0.00000 0.00000 0.00000 2.11792 A25 2.10747 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0.00000 0.00000 -0.20288 D60 -2.55640 0.00000 0.00000 0.00000 0.00000 -2.55640 D61 2.32291 0.00000 0.00000 0.00000 0.00000 2.32291 D62 -0.03062 0.00000 0.00000 0.00000 0.00000 -0.03061 D63 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D64 -0.20872 0.00000 0.00000 0.00000 0.00000 -0.20872 D65 -0.02157 0.00000 0.00000 -0.00000 -0.00000 -0.02157 D66 2.91802 -0.00000 0.00000 -0.00000 -0.00000 2.91802 D67 -2.83055 -0.00000 0.00000 0.00000 0.00000 -2.83055 D68 0.51542 0.00000 0.00000 0.00000 0.00000 0.51542 D69 0.50887 -0.00000 0.00000 0.00000 0.00000 0.50887 D70 -2.42834 0.00000 0.00000 0.00000 0.00000 -2.42834 D71 -0.27323 0.00000 0.00000 -0.00000 -0.00000 -0.27323 D72 2.64857 -0.00000 0.00000 -0.00000 -0.00000 2.64857 D73 2.73958 0.00000 0.00000 -0.00000 -0.00000 2.73958 D74 -0.25356 0.00000 0.00000 -0.00000 -0.00000 -0.25356 D75 -0.12377 0.00000 0.00000 0.00001 0.00001 -0.12375 D76 3.00472 0.00000 0.00000 0.00001 0.00001 3.00473 D77 1.19503 0.00000 0.00000 0.00001 0.00001 1.19505 D78 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-0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12955 0.00000 0.00000 -0.00000 -0.00000 3.12955 D100 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 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 0.000022 0.000004 NO Predicted change in Energy=-7.610483D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618132 5.312581 7.284433 2 9 0 -1.113993 7.942164 3.832645 3 9 0 3.890616 9.618371 3.870331 4 8 0 3.106211 5.627724 4.901536 5 1 0 3.255412 5.388010 3.965252 6 7 0 5.272912 7.439830 0.955618 7 7 0 4.363208 6.039345 2.465082 8 7 0 4.956396 7.080635 3.087582 9 7 0 2.048755 7.544101 8.478211 10 7 0 -0.372971 9.400907 15.457642 11 6 0 4.576171 6.301051 1.187987 12 6 0 5.490176 7.904688 2.173832 13 6 0 4.935430 7.172718 4.539292 14 6 0 3.532500 6.929890 5.061228 15 6 0 2.417095 8.010126 4.922031 16 6 0 1.059377 7.519481 4.584779 17 6 0 0.115843 8.375103 4.148273 18 6 0 0.349427 9.806010 4.257581 19 6 0 1.638435 10.186039 4.202735 20 6 0 2.662368 9.349265 4.360366 21 6 0 3.065479 7.581994 6.293762 22 6 0 2.282575 6.923112 7.359870 23 6 0 0.985117 5.532049 8.862343 24 6 0 1.313423 6.768394 9.347573 25 6 0 0.950695 7.317981 10.667571 26 6 0 0.329428 6.523573 11.640445 27 6 0 -0.014605 7.054591 12.873238 28 6 0 0.265948 8.398121 13.149927 29 6 0 0.891114 9.200932 12.189828 30 6 0 1.229437 8.659382 10.958717 31 6 0 -0.087967 8.953651 14.428282 32 1 0 4.216008 5.648251 0.406176 33 1 0 6.011187 8.812919 2.439985 34 1 0 0.827461 6.468528 4.705288 35 1 0 -0.477354 10.443531 4.565440 36 1 0 3.693288 8.374075 6.689696 37 1 0 0.411227 4.748237 9.334513 38 1 0 0.117494 5.478720 11.441374 39 1 0 -0.494626 6.436525 13.623428 40 1 0 1.106608 10.240184 12.411350 41 1 0 1.713301 9.271446 10.207007 42 1 0 5.320203 8.149234 4.822491 43 1 0 5.578060 6.392531 4.956258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127773 0.000000 3 F 5.946436 5.277992 0.000000 4 O 2.826994 4.930445 4.195705 0.000000 5 H 3.701802 5.062904 4.278838 0.977932 0.000000 6 N 7.611604 7.022976 3.892601 4.852689 4.163913 7 N 5.593726 5.957406 3.873951 2.772324 1.975338 8 N 5.646555 6.176324 2.861589 2.970617 2.555119 9 N 2.567143 5.634068 5.378439 4.193247 5.145051 10 N 9.353087 11.739574 12.348733 11.737674 12.702107 11 C 6.847900 6.485788 4.320831 4.050259 3.207998 12 C 6.915923 6.809414 2.893685 4.278811 3.812745 13 C 4.690456 6.138968 2.742329 2.421625 2.517373 14 C 3.350095 4.911620 2.962163 1.379442 1.911894 15 C 3.673695 3.695939 2.421526 2.480150 2.914395 16 C 3.531395 2.338356 3.596065 2.805104 3.122427 17 C 4.633726 1.341475 3.983952 4.130108 4.337409 18 C 5.564382 2.407507 3.567238 5.047039 5.296124 19 C 5.766097 3.570407 2.346286 4.839517 5.068738 20 C 5.092682 4.064397 1.349498 3.786783 4.024843 21 C 2.868184 4.863621 3.271192 2.399818 3.204934 22 C 1.743842 5.001646 4.693303 2.898243 3.850504 23 C 1.714256 5.959260 7.075318 4.494017 5.399674 24 C 2.543381 6.138772 6.690626 4.927724 5.886099 25 C 3.989076 7.167200 7.754831 6.383603 7.345583 26 C 4.701287 8.065830 9.090352 7.343430 8.292133 27 C 6.077431 9.150342 10.142783 8.678910 9.634455 28 C 6.764094 9.429946 10.036838 9.153041 10.117110 29 C 6.301644 8.686049 8.853547 8.413898 9.368667 30 C 4.985231 7.535713 7.631956 7.028704 7.982169 31 C 8.197728 10.693146 11.302270 10.584114 11.548463 32 H 7.360166 6.738816 5.279025 4.630370 3.695604 33 H 7.417545 7.312038 2.681691 4.964230 4.653035 34 H 2.934853 2.588891 4.472313 2.436835 2.758644 35 H 6.173381 2.683120 4.499247 6.012229 6.312849 36 H 3.746028 5.608854 3.088047 3.329357 4.065823 37 H 2.444980 6.542019 8.104421 5.261912 6.109637 38 H 4.422632 8.091840 9.417741 7.191948 8.108462 39 H 6.775681 9.925220 11.156943 9.470564 10.413574 40 H 7.129390 9.154570 9.004796 9.037174 9.974845 41 H 4.921697 7.098808 6.709285 6.585206 7.511237 42 H 5.273811 6.513183 2.260242 3.356489 3.552827 43 H 4.718869 6.960420 3.799046 2.588042 2.717692 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185076 6.616548 6.142317 0.000000 10 N 15.685360 14.231587 13.667633 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815394 15.418371 12 C 1.321871 2.198724 1.341240 7.191564 14.597080 13 C 3.609427 2.431937 1.454778 4.897540 12.343189 14 C 4.488330 2.867598 2.438336 3.775517 11.377348 15 C 4.920708 3.702422 3.267600 3.605451 10.987167 16 C 5.561567 4.195141 4.197730 4.017249 11.127018 17 C 6.137030 5.131179 5.121686 4.814051 11.366312 18 C 6.382983 5.788890 5.479118 5.081109 11.230642 19 C 5.594181 5.257270 4.679313 5.042609 11.460153 20 C 4.696083 4.176185 3.468317 4.537817 11.505019 21 C 5.778300 4.326968 3.755864 2.409768 9.955304 22 C 7.086858 5.391569 5.042477 1.300380 8.874982 23 C 9.194624 7.252157 7.177537 2.308080 7.765979 24 C 9.303402 7.563160 7.249568 1.377761 6.863453 25 C 10.631013 8.975577 8.576608 2.459708 5.388455 26 C 11.808603 10.034597 9.740155 3.741295 4.831501 27 C 13.043616 11.336916 10.975909 4.879891 3.508956 28 C 13.217004 11.684060 11.179752 5.072739 2.596025 29 C 12.186431 10.799155 10.191813 4.226265 3.509488 30 C 10.858131 9.424805 8.850844 2.840430 4.833000 31 C 14.578867 13.092910 12.552501 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570238 16.176766 33 H 2.152619 3.226325 2.129031 7.332867 14.510774 34 H 5.896227 4.207639 4.476578 4.108937 11.209504 35 H 7.424190 6.873092 6.558870 5.486137 10.942487 36 H 6.020605 4.873102 4.030342 2.567514 9.719347 37 H 10.054180 8.029582 8.069869 3.351359 7.730137 38 H 11.848011 9.945562 9.786059 4.095839 5.635114 39 H 13.955090 12.176411 11.879923 5.845405 3.488080 40 H 12.507353 11.277444 10.570538 4.860667 3.489044 41 H 10.080369 8.798061 8.124255 2.466776 5.651412 42 H 3.931692 3.305276 2.069823 4.942959 12.127874 43 H 4.146694 2.794022 2.086121 5.117251 12.439620 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060380 3.622124 1.516442 0.000000 15 C 4.639573 4.124020 2.681372 1.558978 0.000000 16 C 5.038910 5.058955 3.891799 2.586688 1.482521 17 C 5.741038 5.744837 4.982674 3.820428 2.455131 18 C 6.290669 5.863815 5.295754 4.364614 2.818144 19 C 5.728188 4.914968 4.479236 3.863547 2.420391 20 C 4.797733 3.855416 3.152171 2.664903 1.472724 21 C 5.476491 4.791358 2.596611 1.470540 1.576498 22 C 6.613598 6.176340 3.880155 2.616507 2.672593 23 C 8.507807 8.406018 6.081573 4.784516 4.870060 24 C 8.800159 8.378484 6.033405 4.829404 4.727094 25 C 10.200037 9.648560 7.311294 6.184449 5.969977 26 C 11.284424 10.870030 8.488994 7.328769 7.190639 27 C 12.577287 12.062444 9.693888 8.580501 8.369463 28 C 12.886572 12.165965 9.871611 8.846079 8.513298 29 C 11.959493 11.097378 8.888242 7.934197 7.521138 30 C 10.593844 9.792736 7.559999 6.563202 6.186570 31 C 14.286214 13.505094 11.233805 10.244271 9.875950 32 H 1.080321 3.136817 4.463655 4.876401 5.404395 33 H 3.152182 1.080358 2.873082 4.069472 4.441005 34 H 5.143179 5.496520 4.171192 2.767089 2.224958 35 H 7.355641 6.912085 6.324329 5.354475 3.798216 36 H 5.945227 4.882844 2.758698 2.182528 2.210378 37 H 9.280295 9.329215 7.024291 5.723890 5.842382 38 H 11.211065 10.983550 8.586086 7.380679 7.361930 39 H 13.430247 13.002561 10.608912 9.474831 9.309600 40 H 12.390260 11.378796 9.275695 8.418271 7.923411 41 H 9.917762 8.981353 6.849070 5.938973 5.478798 42 H 4.144755 2.665350 1.087123 2.177080 2.908143 43 H 3.900259 3.168002 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732626 4.058228 3.631791 2.650238 22 C 3.090792 4.137313 4.655357 4.585751 3.876529 23 C 4.717304 5.573244 6.314639 6.618036 6.136130 24 C 4.828342 5.572113 6.005366 6.185087 5.775187 25 C 6.087099 6.657007 6.902158 7.105833 6.843739 26 C 7.162897 7.720520 8.079695 8.393253 8.150257 27 C 8.370670 8.825293 9.051650 9.365689 9.214157 28 C 8.646577 9.002935 9.003495 9.226734 9.159906 29 C 7.790530 8.120939 7.973711 8.082239 8.028687 30 C 6.477298 6.906740 6.855246 6.938391 6.787302 31 C 10.013381 10.298294 10.215723 10.443231 10.444318 32 H 5.561163 6.184687 6.860811 6.453624 5.634441 33 H 5.549192 6.153454 6.028715 4.910570 3.897450 34 H 1.082964 2.109904 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375731 3.700083 2.727558 37 H 5.537135 6.335495 7.166597 7.576997 7.139973 38 H 7.215591 7.847188 8.389643 8.767555 8.461570 39 H 9.234982 9.690683 9.989241 10.361384 10.210532 40 H 8.286113 8.528692 8.200352 8.226004 8.248180 41 H 5.925069 6.329578 6.127117 6.073991 5.923680 42 H 4.313668 5.252708 5.269975 4.253009 2.952578 43 H 4.671884 5.866791 6.283198 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098627 4.722048 3.021738 2.507079 1.401264 27 C 7.283857 5.974241 4.405094 3.778343 2.422012 28 C 7.450533 6.306124 5.207202 4.267447 2.792431 29 C 6.489408 5.518435 4.953957 3.764837 2.422048 30 C 5.127731 4.132244 3.772889 2.485694 1.400650 31 C 8.831540 7.726902 6.621069 5.705510 4.230506 32 H 6.302915 7.329207 9.053116 9.467222 10.897086 33 H 5.004394 6.455941 8.790458 8.600223 9.774282 34 H 2.961719 3.061177 4.264147 4.677274 6.023751 35 H 4.871053 5.274410 6.687664 6.291448 7.003170 36 H 1.085495 2.131792 4.486835 3.912324 4.945769 37 H 4.931673 3.482993 1.080119 2.212501 2.944767 38 H 6.293829 4.840715 2.721583 2.734503 2.162377 39 H 8.228636 6.868899 5.067114 4.654257 3.406319 40 H 6.951837 6.156568 5.897181 4.634957 3.406515 41 H 4.471702 3.734292 4.039983 2.676528 2.147024 42 H 2.751395 4.143531 6.477887 6.199788 7.344967 43 H 3.084931 4.113281 6.090406 6.132866 7.408648 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919752 13.240223 13.622332 12.748761 11.372891 33 H 11.053142 12.175986 12.160702 11.019307 9.770235 34 H 6.953234 8.232129 8.680469 7.967962 6.638283 35 H 8.128510 8.984351 8.856050 7.845256 6.853490 36 H 6.264968 7.329781 7.313126 6.227946 4.937256 37 H 2.911328 4.245371 5.282058 5.311272 4.313301 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393863 2.147683 1.083428 42 H 8.604365 9.719719 9.744415 8.660285 7.392421 43 H 8.499627 9.715698 9.968808 9.065270 7.751042 31 32 33 34 35 31 C 0.000000 32 H 15.035602 0.000000 33 H 13.451348 4.168234 0.000000 34 H 10.077225 5.535112 6.123625 0.000000 35 H 9.982336 7.894418 7.019801 4.186019 0.000000 36 H 8.632468 6.869205 4.860585 3.972650 5.117555 37 H 6.624288 9.746875 9.768096 4.956044 7.481310 38 H 4.586827 11.772941 11.263991 6.845336 8.501862 39 H 2.673777 14.053725 13.154552 9.015661 9.904723 40 H 2.673985 13.224160 11.203575 8.584096 8.006785 41 H 4.600514 10.744643 8.888683 6.237785 6.164416 42 H 11.052901 5.194035 2.567932 4.798253 6.240315 43 H 11.330598 4.807534 3.518168 4.757830 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614213 2.249166 0.000000 39 H 8.328826 4.697412 2.460374 0.000000 40 H 6.550618 6.333401 4.958905 4.301268 0.000000 41 H 4.134863 4.787073 4.295933 4.958191 2.483075 42 H 2.486737 7.484862 8.832295 10.686538 8.928451 43 H 3.237853 6.969145 8.526990 10.582971 9.506667 41 42 43 41 H 0.000000 42 H 6.577393 0.000000 43 H 7.127052 1.780559 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): 0.3272176 0.0637438 0.0618389 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 2865.8980410919 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000006 -0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3061. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2295 1573. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3061. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2345 1826. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000150 -0.000000221 -0.000000935 2 9 0.000000192 0.000001574 0.000000403 3 9 0.000000192 0.000001443 0.000000773 4 8 -0.000000183 0.000000947 -0.000001010 5 1 -0.000000159 0.000001327 -0.000001077 6 7 -0.000000316 0.000002800 -0.000000223 7 7 -0.000000081 0.000001956 -0.000000826 8 7 -0.000000260 0.000001812 -0.000000309 9 7 0.000000182 -0.000000665 -0.000000056 10 7 0.000000547 -0.000003964 0.000000886 11 6 -0.000000343 0.000002478 -0.000000675 12 6 -0.000000335 0.000002118 -0.000000041 13 6 -0.000000090 0.000001020 -0.000000489 14 6 -0.000000082 0.000000642 -0.000000383 15 6 0.000000209 0.000000808 0.000000329 16 6 -0.000000372 0.000001110 -0.000000038 17 6 -0.000000503 0.000001598 0.000000319 18 6 0.000000143 0.000001163 0.000001194 19 6 -0.000000446 0.000001232 0.000001242 20 6 -0.000000387 0.000001342 0.000000829 21 6 -0.000000002 0.000000295 -0.000000081 22 6 -0.000000059 -0.000000158 -0.000000200 23 6 0.000000050 -0.000000954 -0.000001009 24 6 0.000000108 -0.000001216 -0.000000459 25 6 0.000000173 -0.000001735 -0.000000043 26 6 0.000000105 -0.000002188 -0.000000348 27 6 0.000000266 -0.000002769 -0.000000169 28 6 0.000000380 -0.000002923 0.000000364 29 6 0.000000383 -0.000002409 0.000000778 30 6 0.000000307 -0.000001763 0.000000576 31 6 0.000000305 -0.000003330 0.000001049 32 1 -0.000000347 0.000002948 -0.000001027 33 1 -0.000000245 0.000002037 0.000000377 34 1 -0.000000134 0.000000904 -0.000000425 35 1 0.000000022 0.000001063 0.000001395 36 1 0.000000017 0.000000123 0.000000319 37 1 0.000000094 -0.000001043 -0.000001233 38 1 0.000000152 -0.000002038 -0.000000898 39 1 0.000000294 -0.000003041 -0.000000402 40 1 0.000000382 -0.000002539 0.000001318 41 1 0.000000238 -0.000001541 0.000000789 42 1 -0.000000103 0.000000929 0.000000129 43 1 -0.000000144 0.000000828 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003964 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 0.000000352 RMS 0.000000105 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 236 DE= -1.36D-12 DEPred=-7.61D-12 R= 1.79D-01 Trust test= 1.79D-01 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.38864148D-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: 0.06627 0.93373 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 -0.00000 2.74913 R13 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0.00000 -0.00000 0.01648 D91 0.00695 -0.00000 -0.00000 0.00000 -0.00000 0.00695 D92 -3.12606 -0.00000 -0.00000 -0.00000 -0.00000 -3.12606 D93 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 0.00000 -0.00000 0.00000 -0.00549 D96 3.13748 -0.00000 0.00000 -0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 -0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12955 -0.00000 0.00000 0.00000 0.00000 3.12955 D100 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.920257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618138 5.312580 7.284435 2 9 0 -1.113996 7.942153 3.832646 3 9 0 3.890609 9.618374 3.870329 4 8 0 3.106216 5.627725 4.901537 5 1 0 3.255419 5.388009 3.965254 6 7 0 5.272909 7.439832 0.955617 7 7 0 4.363215 6.039344 2.465084 8 7 0 4.956397 7.080639 3.087582 9 7 0 2.048756 7.544102 8.478211 10 7 0 -0.372969 9.400908 15.457642 11 6 0 4.576176 6.301049 1.187988 12 6 0 5.490170 7.904694 2.173830 13 6 0 4.935430 7.172724 4.539292 14 6 0 3.532501 6.929893 5.061228 15 6 0 2.417093 8.010125 4.922030 16 6 0 1.059377 7.519476 4.584779 17 6 0 0.115840 8.375095 4.148273 18 6 0 0.349420 9.806003 4.257581 19 6 0 1.638426 10.186036 4.202733 20 6 0 2.662362 9.349264 4.360365 21 6 0 3.065479 7.581996 6.293762 22 6 0 2.282577 6.923112 7.359870 23 6 0 0.985123 5.532048 8.862344 24 6 0 1.313425 6.768394 9.347574 25 6 0 0.950696 7.317981 10.667571 26 6 0 0.329406 6.523580 11.640436 27 6 0 -0.014627 7.054598 12.873229 28 6 0 0.265950 8.398122 13.149927 29 6 0 0.891138 9.200926 12.189837 30 6 0 1.229460 8.659376 10.958726 31 6 0 -0.087966 8.953652 14.428283 32 1 0 4.216016 5.648245 0.406179 33 1 0 6.011175 8.812929 2.439981 34 1 0 0.827464 6.468522 4.705290 35 1 0 -0.477363 10.443521 4.565439 36 1 0 3.693285 8.374078 6.689695 37 1 0 0.411236 4.748234 9.334515 38 1 0 0.117451 5.478733 11.441358 39 1 0 -0.494666 6.436538 13.623412 40 1 0 1.106650 10.240173 12.411366 41 1 0 1.713341 9.271435 10.207022 42 1 0 5.320200 8.149242 4.822489 43 1 0 5.578063 6.392540 4.956258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127772 0.000000 3 F 5.946436 5.277992 0.000000 4 O 2.826994 4.930445 4.195705 0.000000 5 H 3.701803 5.062906 4.278839 0.977932 0.000000 6 N 7.611603 7.022975 3.892602 4.852687 4.163911 7 N 5.593727 5.957411 3.873954 2.772324 1.975337 8 N 5.646555 6.176325 2.861590 2.970616 2.555118 9 N 2.567143 5.634067 5.378439 4.193247 5.145052 10 N 9.353087 11.739574 12.348733 11.737674 12.702108 11 C 6.847900 6.485792 4.320834 4.050258 3.207997 12 C 6.915922 6.809411 2.893684 4.278810 3.812744 13 C 4.690456 6.138968 2.742329 2.421625 2.517372 14 C 3.350095 4.911620 2.962164 1.379442 1.911894 15 C 3.673695 3.695939 2.421526 2.480150 2.914396 16 C 3.531394 2.338356 3.596065 2.805104 3.122430 17 C 4.633725 1.341475 3.983952 4.130109 4.337411 18 C 5.564381 2.407507 3.567238 5.047039 5.296126 19 C 5.766096 3.570406 2.346286 4.839517 5.068740 20 C 5.092682 4.064397 1.349498 3.786783 4.024844 21 C 2.868184 4.863621 3.271193 2.399818 3.204934 22 C 1.743842 5.001645 4.693304 2.898243 3.850504 23 C 1.714256 5.959259 7.075318 4.494017 5.399675 24 C 2.543381 6.138771 6.690626 4.927725 5.886100 25 C 3.989076 7.167199 7.754831 6.383603 7.345584 26 C 4.701287 8.065813 9.090351 7.343432 8.292135 27 C 6.077431 9.150328 10.142782 8.678912 9.634456 28 C 6.764095 9.429946 10.036838 9.153041 10.117111 29 C 6.301645 8.686063 8.853547 8.413896 9.368667 30 C 4.985231 7.535729 7.631957 7.028703 7.982168 31 C 8.197728 10.693146 11.302270 10.584114 11.548463 32 H 7.360166 6.738822 5.279029 4.630369 3.695603 33 H 7.417544 7.312033 2.681686 4.964229 4.653034 34 H 2.934852 2.588891 4.472313 2.436835 2.758646 35 H 6.173380 2.683120 4.499247 6.012229 6.312851 36 H 3.746028 5.608854 3.088047 3.329357 4.065823 37 H 2.444980 6.542019 8.104421 5.261912 6.109637 38 H 4.422632 8.091810 9.417740 7.191952 8.108465 39 H 6.775681 9.925197 11.156942 9.470567 10.413576 40 H 7.129391 9.154594 9.004798 9.037172 9.974844 41 H 4.921698 7.098837 6.709288 6.585203 7.511236 42 H 5.273812 6.513182 2.260241 3.356489 3.552827 43 H 4.718869 6.960420 3.799046 2.588042 2.717691 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185076 6.616549 6.142317 0.000000 10 N 15.685359 14.231588 13.667632 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815395 15.418372 12 C 1.321871 2.198724 1.341240 7.191564 14.597079 13 C 3.609427 2.431937 1.454778 4.897540 12.343188 14 C 4.488330 2.867599 2.438336 3.775517 11.377347 15 C 4.920707 3.702425 3.267600 3.605451 10.987167 16 C 5.561567 4.195146 4.197731 4.017249 11.127018 17 C 6.137030 5.131184 5.121687 4.814050 11.366312 18 C 6.382984 5.788895 5.479119 5.081108 11.230641 19 C 5.594182 5.257276 4.679314 5.042608 11.460153 20 C 4.696083 4.176190 3.468318 4.537817 11.505019 21 C 5.778300 4.326969 3.755864 2.409768 9.955303 22 C 7.086857 5.391570 5.042477 1.300380 8.874982 23 C 9.194623 7.252158 7.177537 2.308080 7.765980 24 C 9.303402 7.563161 7.249568 1.377761 6.863453 25 C 10.631013 8.975578 8.576608 2.459708 5.388455 26 C 11.808603 10.034600 9.740158 3.741296 4.831501 27 C 13.043616 11.336919 10.975912 4.879892 3.508956 28 C 13.217003 11.684061 11.179752 5.072739 2.596025 29 C 12.186430 10.799154 10.191810 4.226264 3.509488 30 C 10.858129 9.424805 8.850841 2.840429 4.833000 31 C 14.578867 13.092911 12.552500 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570239 16.176767 33 H 2.152619 3.226325 2.129031 7.332865 14.510772 34 H 5.896226 4.207642 4.476578 4.108937 11.209505 35 H 7.424190 6.873097 6.558871 5.486137 10.942487 36 H 6.020605 4.873103 4.030342 2.567514 9.719346 37 H 10.054179 8.029582 8.069868 3.351359 7.730138 38 H 11.848013 9.945566 9.786065 4.095842 5.635114 39 H 13.955091 12.176414 11.879927 5.845407 3.488080 40 H 12.507351 11.277442 10.570533 4.860666 3.489044 41 H 10.080367 8.798059 8.124249 2.466773 5.651412 42 H 3.931692 3.305276 2.069823 4.942959 12.127873 43 H 4.146694 2.794021 2.086121 5.117251 12.439619 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060381 3.622123 1.516442 0.000000 15 C 4.639575 4.124018 2.681372 1.558979 0.000000 16 C 5.038912 5.058953 3.891799 2.586688 1.482521 17 C 5.741041 5.744835 4.982675 3.820428 2.455131 18 C 6.290673 5.863813 5.295754 4.364615 2.818145 19 C 5.728192 4.914967 4.479236 3.863547 2.420392 20 C 4.797737 3.855414 3.152171 2.664903 1.472724 21 C 5.476491 4.791357 2.596611 1.470540 1.576498 22 C 6.613599 6.176340 3.880155 2.616507 2.672593 23 C 8.507807 8.406018 6.081573 4.784516 4.870060 24 C 8.800159 8.378483 6.033406 4.829404 4.727094 25 C 10.200037 9.648560 7.311294 6.184449 5.969977 26 C 11.284425 10.870032 8.488999 7.328771 7.190635 27 C 12.577288 12.062446 9.693892 8.580503 8.369460 28 C 12.886573 12.165964 9.871611 8.846079 8.513298 29 C 11.959493 11.097374 8.888237 7.934195 7.521141 30 C 10.593845 9.792732 7.559993 6.563200 6.186574 31 C 14.286215 13.505093 11.233804 10.244271 9.875950 32 H 1.080321 3.136817 4.463655 4.876402 5.404398 33 H 3.152182 1.080358 2.873083 4.069470 4.441001 34 H 5.143180 5.496518 4.171192 2.767089 2.224958 35 H 7.355645 6.912083 6.324329 5.354475 3.798216 36 H 5.945228 4.882843 2.758698 2.182529 2.210378 37 H 9.280295 9.329214 7.024291 5.723890 5.842382 38 H 11.211067 10.983555 8.586096 7.380683 7.361924 39 H 13.430248 13.002564 10.608919 9.474833 9.309595 40 H 12.390260 11.378790 9.275687 8.418268 7.923416 41 H 9.917762 8.981347 6.849060 5.938970 5.478805 42 H 4.144755 2.665350 1.087123 2.177080 2.908142 43 H 3.900258 3.168003 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732626 4.058228 3.631791 2.650238 22 C 3.090792 4.137313 4.655357 4.585751 3.876529 23 C 4.717303 5.573243 6.314638 6.618035 6.136130 24 C 4.828341 5.572111 6.005364 6.185086 5.775186 25 C 6.087099 6.657006 6.902156 7.105831 6.843739 26 C 7.162888 7.720507 8.079681 8.393244 8.150252 27 C 8.370663 8.825281 9.051638 9.365681 9.214153 28 C 8.646577 9.002935 9.003495 9.226733 9.159906 29 C 7.790537 8.120950 7.973723 8.082246 8.028690 30 C 6.477306 6.906753 6.855259 6.938399 6.787306 31 C 10.013382 10.298294 10.215722 10.443230 10.444318 32 H 5.561167 6.184693 6.860817 6.453630 5.634445 33 H 5.549188 6.153449 6.028710 4.910565 3.897446 34 H 1.082964 2.109904 3.401139 3.837985 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375731 3.700083 2.727558 37 H 5.537135 6.335495 7.166597 7.576996 7.139973 38 H 7.215575 7.847165 8.389620 8.767539 8.461562 39 H 9.234971 9.690664 9.989222 10.361371 10.210526 40 H 8.286126 8.528712 8.200373 8.226018 8.248186 41 H 5.925086 6.329603 6.127144 6.074010 5.923690 42 H 4.313667 5.252708 5.269974 4.253008 2.952578 43 H 4.671885 5.866792 6.283198 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098629 4.722049 3.021737 2.507079 1.401264 27 C 7.283858 5.974242 4.405094 3.778344 2.422013 28 C 7.450533 6.306124 5.207202 4.267448 2.792431 29 C 6.489407 5.518434 4.953959 3.764837 2.422049 30 C 5.127729 4.132243 3.772890 2.485694 1.400650 31 C 8.831539 7.726902 6.621069 5.705510 4.230506 32 H 6.302917 7.329208 9.053116 9.467223 10.897087 33 H 5.004393 6.455940 8.790457 8.600222 9.774281 34 H 2.961719 3.061177 4.264146 4.677273 6.023750 35 H 4.871053 5.274409 6.687662 6.291446 7.003169 36 H 1.085495 2.131792 4.486835 3.912324 4.945769 37 H 4.931673 3.482993 1.080119 2.212501 2.944768 38 H 6.293833 4.840717 2.721582 2.734503 2.162378 39 H 8.228638 6.868900 5.067114 4.654257 3.406319 40 H 6.951834 6.156566 5.897183 4.634957 3.406515 41 H 4.471699 3.734290 4.039985 2.676527 2.147024 42 H 2.751395 4.143531 6.477887 6.199788 7.344967 43 H 3.084931 4.113281 6.090407 6.132867 7.408648 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919752 13.240223 13.622334 12.748763 11.372893 33 H 11.053144 12.175988 12.160700 11.019302 9.770230 34 H 6.953226 8.232122 8.680470 7.967969 6.638291 35 H 8.128493 8.984336 8.856049 7.845271 6.853506 36 H 6.264971 7.329784 7.313125 6.227942 4.937252 37 H 2.911327 4.245371 5.282060 5.311274 4.313304 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604371 9.719724 9.744414 8.660279 7.392414 43 H 8.499636 9.715705 9.968807 9.065261 7.751033 31 32 33 34 35 31 C 0.000000 32 H 15.035603 0.000000 33 H 13.451345 4.168234 0.000000 34 H 10.077225 5.535115 6.123621 0.000000 35 H 9.982336 7.894424 7.019796 4.186019 0.000000 36 H 8.632468 6.869206 4.860584 3.972650 5.117555 37 H 6.624289 9.746875 9.768094 4.956043 7.481310 38 H 4.586826 11.772941 11.263997 6.845320 8.501834 39 H 2.673777 14.053725 13.154555 9.015650 9.904700 40 H 2.673985 13.224163 11.203567 8.584108 8.006811 41 H 4.600514 10.744646 8.888674 6.237801 6.164449 42 H 11.052900 5.194036 2.567932 4.798253 6.240315 43 H 11.330596 4.807532 3.518170 4.757830 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614220 2.249161 0.000000 39 H 8.328831 4.697410 2.460373 0.000000 40 H 6.550611 6.333404 4.958905 4.301268 0.000000 41 H 4.134854 4.787076 4.295933 4.958191 2.483075 42 H 2.486737 7.484862 8.832306 10.686545 8.928440 43 H 3.237852 6.969145 8.527006 10.582983 9.506653 41 42 43 41 H 0.000000 42 H 6.577381 0.000000 43 H 7.127035 1.780559 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): 0.3272176 0.0637438 0.0618389 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 2865.8979807796 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000015 -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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2459. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1794 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2459. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1794 1302. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000075 -0.000000208 -0.000001008 2 9 -0.000000066 0.000001532 0.000000346 3 9 -0.000000048 0.000001401 0.000000843 4 8 -0.000000155 0.000000933 -0.000001004 5 1 -0.000000183 0.000001330 -0.000001077 6 7 -0.000000308 0.000002736 -0.000000153 7 7 -0.000000235 0.000001973 -0.000000861 8 7 -0.000000196 0.000001802 -0.000000320 9 7 0.000000085 -0.000000752 -0.000000005 10 7 0.000000495 -0.000003927 0.000000945 11 6 -0.000000338 0.000002553 -0.000000708 12 6 -0.000000253 0.000002115 -0.000000108 13 6 -0.000000122 0.000001024 -0.000000376 14 6 -0.000000132 0.000000777 -0.000000382 15 6 0.000000019 0.000000931 0.000000175 16 6 -0.000000164 0.000001109 0.000000039 17 6 -0.000000256 0.000001336 0.000000441 18 6 0.000000013 0.000001266 0.000001135 19 6 -0.000000100 0.000001267 0.000001233 20 6 -0.000000250 0.000001193 0.000000805 21 6 -0.000000010 0.000000285 -0.000000066 22 6 0.000000008 -0.000000163 -0.000000273 23 6 0.000000057 -0.000000867 -0.000000928 24 6 0.000000112 -0.000001112 -0.000000342 25 6 0.000000190 -0.000001732 -0.000000069 26 6 0.000000222 -0.000002140 -0.000000444 27 6 0.000000291 -0.000002789 -0.000000145 28 6 0.000000346 -0.000002880 0.000000442 29 6 0.000000342 -0.000002392 0.000000735 30 6 0.000000240 -0.000001887 0.000000535 31 6 0.000000371 -0.000003392 0.000000908 32 1 -0.000000374 0.000002969 -0.000001014 33 1 -0.000000217 0.000001999 0.000000381 34 1 -0.000000143 0.000001010 -0.000000447 35 1 -0.000000062 0.000001130 0.000001442 36 1 -0.000000003 0.000000083 0.000000305 37 1 0.000000074 -0.000001077 -0.000001227 38 1 0.000000194 -0.000002058 -0.000000865 39 1 0.000000326 -0.000003061 -0.000000378 40 1 0.000000334 -0.000002519 0.000001302 41 1 0.000000194 -0.000001524 0.000000802 42 1 -0.000000098 0.000000909 0.000000110 43 1 -0.000000122 0.000000818 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003927 RMS 0.000001147 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 0.000000026 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 237 DE= -1.55D-11 DEPred=-2.92D-11 R= 5.29D-01 Trust test= 5.29D-01 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.00036566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89382 0.10618 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 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-0.00000 0.00000 0.01648 D91 0.00695 -0.00000 0.00000 -0.00000 -0.00000 0.00695 D92 -3.12606 0.00000 0.00000 0.00000 0.00000 -3.12606 D93 3.13518 0.00000 -0.00000 0.00000 0.00000 3.13518 D94 -0.00504 0.00000 -0.00000 0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 -0.00000 0.00000 0.00000 -0.00549 D96 3.13748 0.00000 -0.00000 0.00000 0.00000 3.13748 D97 -0.00358 0.00000 -0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12955 -0.00000 -0.00000 -0.00000 -0.00000 3.12955 D100 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D103 3.13611 -0.00000 -0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 0.00000 -0.00000 0.00000 -0.00000 -0.00315 D105 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 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 0.000016 0.000004 NO Predicted change in Energy=-3.030125D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618112 5.312591 7.284426 2 9 0 -1.113995 7.942151 3.832617 3 9 0 3.890607 9.618379 3.870332 4 8 0 3.106212 5.627729 4.901538 5 1 0 3.255428 5.388008 3.965258 6 7 0 5.272915 7.439826 0.955625 7 7 0 4.363239 6.039331 2.465096 8 7 0 4.956401 7.080639 3.087591 9 7 0 2.048747 7.544105 8.478211 10 7 0 -0.372935 9.400895 15.457660 11 6 0 4.576200 6.301032 1.187999 12 6 0 5.490164 7.904698 2.173836 13 6 0 4.935427 7.172729 4.539300 14 6 0 3.532495 6.929897 5.061229 15 6 0 2.417086 8.010129 4.922023 16 6 0 1.059372 7.519478 4.584765 17 6 0 0.115838 8.375095 4.148251 18 6 0 0.349415 9.806002 4.257558 19 6 0 1.638421 10.186038 4.202719 20 6 0 2.662356 9.349267 4.360359 21 6 0 3.065466 7.582002 6.293759 22 6 0 2.282562 6.923119 7.359866 23 6 0 0.985102 5.532057 8.862337 24 6 0 1.313414 6.768398 9.347572 25 6 0 0.950694 7.317982 10.667573 26 6 0 0.329406 6.523579 11.640438 27 6 0 -0.014617 7.054594 12.873236 28 6 0 0.265965 8.398115 13.149937 29 6 0 0.891150 9.200921 12.189846 30 6 0 1.229464 8.659375 10.958732 31 6 0 -0.087940 8.953641 14.428298 32 1 0 4.216054 5.648219 0.406192 33 1 0 6.011153 8.812943 2.439985 34 1 0 0.827460 6.468523 4.705275 35 1 0 -0.477371 10.443520 4.565409 36 1 0 3.693270 8.374086 6.689694 37 1 0 0.411211 4.748245 9.334507 38 1 0 0.117448 5.478733 11.441357 39 1 0 -0.494653 6.436531 13.623419 40 1 0 1.106666 10.240166 12.411378 41 1 0 1.713342 9.271435 10.207027 42 1 0 5.320193 8.149249 4.822496 43 1 0 5.578058 6.392547 4.956272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127765 0.000000 3 F 5.946434 5.277993 0.000000 4 O 2.826997 4.930445 4.195706 0.000000 5 H 3.701806 5.062914 4.278844 0.977932 0.000000 6 N 7.611599 7.022965 3.892607 4.852683 4.163905 7 N 5.593730 5.957427 3.873972 2.772324 1.975337 8 N 5.646556 6.176324 2.861596 2.970615 2.555115 9 N 2.567143 5.634085 5.378439 4.193247 5.145053 10 N 9.353088 11.739622 12.348735 11.737673 12.702110 11 C 6.847899 6.485800 4.320849 4.050256 3.207993 12 C 6.915919 6.809396 2.893680 4.278805 3.812738 13 C 4.690459 6.138967 2.742330 2.421625 2.517370 14 C 3.350096 4.911620 2.962164 1.379442 1.911895 15 C 3.673692 3.695938 2.421526 2.480150 2.914401 16 C 3.531388 2.338355 3.596066 2.805104 3.122437 17 C 4.633718 1.341475 3.983953 4.130108 4.337418 18 C 5.564374 2.407507 3.567238 5.047039 5.296133 19 C 5.766092 3.570407 2.346286 4.839518 5.068746 20 C 5.092678 4.064396 1.349499 3.786783 4.024849 21 C 2.868184 4.863622 3.271190 2.399817 3.204936 22 C 1.743842 5.001651 4.693302 2.898243 3.850506 23 C 1.714255 5.959265 7.075317 4.494018 5.399677 24 C 2.543381 6.138789 6.690625 4.927725 5.886102 25 C 3.989076 7.167227 7.754831 6.383602 7.345586 26 C 4.701287 8.065843 9.090351 7.343431 8.292136 27 C 6.077431 9.150365 10.142783 8.678910 9.634457 28 C 6.764095 9.429987 10.036840 9.153040 10.117113 29 C 6.301645 8.686103 8.853549 8.413896 9.368669 30 C 4.985231 7.535763 7.631958 7.028703 7.982171 31 C 8.197729 10.693191 11.302272 10.584113 11.548465 32 H 7.360167 6.738838 5.279049 4.630367 3.695601 33 H 7.417539 7.312007 2.681667 4.964223 4.653027 34 H 2.934847 2.588892 4.472314 2.436834 2.758653 35 H 6.173373 2.683118 4.499247 6.012229 6.312858 36 H 3.746029 5.608855 3.088043 3.329357 4.065824 37 H 2.444980 6.542024 8.104419 5.261914 6.109640 38 H 4.422632 8.091836 9.417740 7.191950 8.108465 39 H 6.775681 9.925234 11.156943 9.470565 10.413577 40 H 7.129391 9.154636 9.004800 9.037172 9.974847 41 H 4.921698 7.098869 6.709289 6.585203 7.511239 42 H 5.273815 6.513181 2.260238 3.356489 3.552825 43 H 4.718875 6.960420 3.799046 2.588043 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616553 6.142315 0.000000 10 N 15.685358 14.231591 13.667627 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418376 12 C 1.321871 2.198724 1.341240 7.191559 14.597073 13 C 3.609427 2.431936 1.454778 4.897536 12.343178 14 C 4.488327 2.867604 2.438336 3.775516 11.377346 15 C 4.920704 3.702438 3.267601 3.605457 10.987179 16 C 5.561560 4.195160 4.197731 4.017261 11.127043 17 C 6.137022 5.131201 5.121687 4.814066 11.366349 18 C 6.382978 5.788914 5.479120 5.081123 11.230680 19 C 5.594180 5.257295 4.679317 5.042619 11.460179 20 C 4.696083 4.176207 3.468322 4.537822 11.505032 21 C 5.778298 4.326975 3.755864 2.409768 9.955303 22 C 7.086854 5.391575 5.042476 1.300380 8.874982 23 C 9.194620 7.252161 7.177536 2.308080 7.765981 24 C 9.303399 7.563164 7.249566 1.377761 6.863453 25 C 10.631011 8.975581 8.576606 2.459708 5.388455 26 C 11.808600 10.034601 9.740154 3.741295 4.831502 27 C 13.043613 11.336920 10.975908 4.879891 3.508956 28 C 13.217002 11.684064 11.179748 5.072739 2.596025 29 C 12.186429 10.799159 10.191807 4.226264 3.509489 30 C 10.858128 9.424809 8.850838 2.840429 4.833000 31 C 14.578866 13.092914 12.552496 6.477327 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176777 33 H 2.152620 3.226325 2.129031 7.332856 14.510759 34 H 5.896218 4.207653 4.476577 4.108949 11.209529 35 H 7.424185 6.873115 6.558872 5.486155 10.942537 36 H 6.020604 4.873107 4.030342 2.567511 9.719341 37 H 10.054175 8.029585 8.069868 3.351359 7.730139 38 H 11.848009 9.945566 9.786061 4.095842 5.635115 39 H 13.955087 12.176414 11.879922 5.845406 3.488081 40 H 12.507351 11.277448 10.570530 4.860666 3.489044 41 H 10.080367 8.798065 8.124247 2.466773 5.651412 42 H 3.931693 3.305276 2.069824 4.942955 12.127862 43 H 4.146696 2.794013 2.086120 5.117243 12.439599 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060382 3.622119 1.516442 0.000000 15 C 4.639582 4.124010 2.681372 1.558979 0.000000 16 C 5.038919 5.058942 3.891799 2.586688 1.482521 17 C 5.741051 5.744822 4.982674 3.820428 2.455131 18 C 6.290685 5.863801 5.295754 4.364615 2.818144 19 C 5.728207 4.914957 4.479237 3.863549 2.420392 20 C 4.797750 3.855407 3.152172 2.664904 1.472724 21 C 5.476494 4.791352 2.596610 1.470540 1.576499 22 C 6.613601 6.176335 3.880154 2.616507 2.672595 23 C 8.507807 8.406014 6.081573 4.784516 4.870061 24 C 8.800161 8.378479 6.033402 4.829403 4.727099 25 C 10.200040 9.648554 7.311288 6.184449 5.969985 26 C 11.284426 10.870026 8.488993 7.328770 7.190642 27 C 12.577290 12.062440 9.693884 8.580501 8.369469 28 C 12.886576 12.165957 9.871602 8.846077 8.513309 29 C 11.959498 11.097368 8.888228 7.934194 7.521151 30 C 10.593849 9.792727 7.559986 6.563199 6.186583 31 C 14.286219 13.505086 11.233795 10.244270 9.875962 32 H 1.080321 3.136817 4.463654 4.876405 5.404409 33 H 3.152183 1.080358 2.873084 4.069463 4.440984 34 H 5.143184 5.496507 4.171192 2.767089 2.224958 35 H 7.355657 6.912071 6.324330 5.354476 3.798217 36 H 5.945231 4.882841 2.758698 2.182529 2.210378 37 H 9.280295 9.329210 7.024291 5.723890 5.842382 38 H 11.211066 10.983548 8.586090 7.380682 7.361930 39 H 13.430249 13.002558 10.608911 9.474831 9.309604 40 H 12.390266 11.378785 9.275678 8.418267 7.923428 41 H 9.917768 8.981342 6.849053 5.938969 5.478815 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900254 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058229 3.631791 2.650238 22 C 3.090796 4.137317 4.655361 4.585754 3.876530 23 C 4.717306 5.573248 6.314641 6.618037 6.136130 24 C 4.828352 5.572126 6.005378 6.185095 5.775190 25 C 6.087114 6.657028 6.902179 7.105847 6.843746 26 C 7.162904 7.720530 8.079704 8.393259 8.150259 27 C 8.370682 8.825310 9.051666 9.365700 9.214162 28 C 8.646599 9.002967 9.003528 9.226756 9.159917 29 C 7.790559 8.120982 7.973756 8.082269 8.028702 30 C 6.477325 6.906781 6.855287 6.938419 6.787316 31 C 10.013405 10.298329 10.215759 10.443256 10.444331 32 H 5.561180 6.184710 6.860837 6.453651 5.634463 33 H 5.549168 6.153424 6.028683 4.910540 3.897425 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700083 2.727556 37 H 5.537137 6.335498 7.166599 7.576997 7.139973 38 H 7.215588 7.847185 8.389638 8.767552 8.461568 39 H 9.234989 9.690693 9.989251 10.361390 10.210535 40 H 8.286149 8.528746 8.200409 8.226043 8.248199 41 H 5.925104 6.329629 6.127172 6.074029 5.923700 42 H 4.313667 5.252707 5.269973 4.253008 2.952577 43 H 4.671885 5.866792 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098628 4.722049 3.021738 2.507079 1.401264 27 C 7.283858 5.974241 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489406 5.518434 4.953958 3.764837 2.422049 30 C 5.127729 4.132243 3.772890 2.485694 1.400650 31 C 8.831539 7.726903 6.621070 5.705511 4.230507 32 H 6.302921 7.329212 9.053118 9.467227 10.897093 33 H 5.004384 6.455932 8.790450 8.600213 9.774271 34 H 2.961720 3.061181 4.264151 4.677284 6.023766 35 H 4.871055 5.274414 6.687667 6.291464 7.003197 36 H 1.085495 2.131791 4.486834 3.912321 4.945766 37 H 4.931673 3.482993 1.080118 2.212501 2.944768 38 H 6.293832 4.840717 2.721582 2.734504 2.162378 39 H 8.228637 6.868900 5.067114 4.654258 3.406319 40 H 6.951834 6.156566 5.897183 4.634957 3.406515 41 H 4.471699 3.734290 4.039984 2.676527 2.147024 42 H 2.751395 4.143530 6.477887 6.199785 7.344961 43 H 3.084930 4.113279 6.090405 6.132860 7.408636 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919756 13.240228 13.622341 12.748772 11.372901 33 H 11.053134 12.175977 12.160689 11.019290 9.770219 34 H 6.953242 8.232141 8.680491 7.967989 6.638310 35 H 8.128522 8.984373 8.856092 7.845314 6.853542 36 H 6.264968 7.329780 7.313121 6.227937 4.937247 37 H 2.911327 4.245371 5.282060 5.311274 4.313303 38 H 1.084557 2.133319 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604364 9.719715 9.744405 8.660270 7.392407 43 H 8.499623 9.715690 9.968791 9.065245 7.751019 31 32 33 34 35 31 C 0.000000 32 H 15.035612 0.000000 33 H 13.451334 4.168234 0.000000 34 H 10.077248 5.535123 6.123603 0.000000 35 H 9.982383 7.894444 7.019769 4.186019 0.000000 36 H 8.632463 6.869211 4.860577 3.972651 5.117557 37 H 6.624290 9.746876 9.768088 4.956047 7.481313 38 H 4.586827 11.772942 11.263988 6.845334 8.501858 39 H 2.673777 14.053729 13.154545 9.015669 9.904737 40 H 2.673985 13.224174 11.203555 8.584129 8.006858 41 H 4.600515 10.744656 8.888663 6.237818 6.164484 42 H 11.052890 5.194037 2.567932 4.798253 6.240315 43 H 11.330578 4.807527 3.518179 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614217 2.249162 0.000000 39 H 8.328827 4.697411 2.460374 0.000000 40 H 6.550606 6.333403 4.958905 4.301268 0.000000 41 H 4.134849 4.787075 4.295933 4.958191 2.483075 42 H 2.486737 7.484862 8.832300 10.686537 8.928431 43 H 3.237851 6.969145 8.526995 10.582967 9.506636 41 42 43 41 H 0.000000 42 H 6.577374 0.000000 43 H 7.127023 1.780559 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): 0.3272166 0.0637437 0.0618389 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 2865.8973018953 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000024 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2922 927. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2849 2697. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000025 -0.000000104 -0.000001003 2 9 -0.000000131 0.000001492 0.000000362 3 9 -0.000000122 0.000001340 0.000000833 4 8 -0.000000148 0.000000896 -0.000000922 5 1 -0.000000222 0.000001376 -0.000001069 6 7 -0.000000287 0.000002671 -0.000000311 7 7 -0.000000338 0.000002128 -0.000000776 8 7 -0.000000184 0.000001626 -0.000000476 9 7 0.000000087 -0.000000646 -0.000000114 10 7 0.000000449 -0.000003907 0.000000978 11 6 -0.000000342 0.000002655 -0.000000751 12 6 -0.000000203 0.000002091 0.000000104 13 6 -0.000000130 0.000001062 -0.000000335 14 6 -0.000000079 0.000000810 -0.000000372 15 6 -0.000000082 0.000000900 0.000000243 16 6 -0.000000164 0.000001085 -0.000000035 17 6 -0.000000120 0.000001433 0.000000452 18 6 -0.000000142 0.000001231 0.000001130 19 6 -0.000000172 0.000001240 0.000001248 20 6 0.000000018 0.000001232 0.000000774 21 6 -0.000000059 0.000000242 -0.000000007 22 6 0.000000010 -0.000000258 -0.000000344 23 6 0.000000061 -0.000000954 -0.000000892 24 6 0.000000094 -0.000001187 -0.000000379 25 6 0.000000190 -0.000001697 -0.000000048 26 6 0.000000175 -0.000002217 -0.000000251 27 6 0.000000318 -0.000002518 -0.000000093 28 6 0.000000317 -0.000002843 0.000000516 29 6 0.000000203 -0.000002526 0.000001004 30 6 0.000000239 -0.000001738 0.000000593 31 6 0.000000512 -0.000003553 0.000000475 32 1 -0.000000401 0.000002994 -0.000001011 33 1 -0.000000170 0.000001972 0.000000355 34 1 -0.000000130 0.000001046 -0.000000444 35 1 -0.000000021 0.000001136 0.000001478 36 1 0.000000023 0.000000060 0.000000264 37 1 0.000000058 -0.000001093 -0.000001229 38 1 0.000000189 -0.000002081 -0.000000899 39 1 0.000000327 -0.000003059 -0.000000449 40 1 0.000000345 -0.000002564 0.000001250 41 1 0.000000231 -0.000001521 0.000000787 42 1 -0.000000088 0.000000902 0.000000092 43 1 -0.000000136 0.000000849 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003907 RMS 0.000001147 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 0.000000057 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 238 DE= -7.28D-12 DEPred=-3.03D-12 R= 2.40D+00 Trust test= 2.40D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-6.30043222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.04952576D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 -0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 -0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 -0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 0.00000 -0.00000 -0.00000 2.51659 R32 2.79248 -0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 0.00000 0.00000 0.00000 0.00000 2.78759 R37 2.64800 0.00000 0.00000 0.00000 0.00000 2.64801 R38 2.64685 0.00000 0.00000 0.00000 0.00000 2.64685 R39 2.61856 -0.00000 0.00000 -0.00000 -0.00000 2.61856 R40 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 -0.00000 0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 -0.00000 0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 0.00000 0.00000 0.00000 0.00000 1.55344 A2 1.87034 -0.00000 0.00000 -0.00000 -0.00000 1.87033 A3 1.79467 -0.00000 0.00000 -0.00000 -0.00000 1.79467 A4 1.79475 0.00000 0.00000 -0.00000 -0.00000 1.79475 A5 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A6 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A7 2.27402 -0.00000 0.00000 -0.00000 -0.00000 2.27402 A8 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99894 0.00000 0.00000 0.00000 0.00000 1.99894 A10 2.15931 -0.00000 0.00000 0.00000 0.00000 2.15931 A11 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21673 -0.00000 0.00000 -0.00000 -0.00000 2.21673 A14 2.14194 0.00000 0.00000 0.00000 0.00000 2.14194 A15 1.92480 -0.00000 0.00000 0.00000 0.00000 1.92480 A16 1.88779 -0.00000 0.00000 -0.00000 -0.00000 1.88779 A17 1.90383 0.00000 0.00000 0.00000 0.00000 1.90383 A18 1.96234 0.00000 0.00000 0.00000 0.00000 1.96234 A19 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A20 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91090 A21 1.97927 -0.00000 0.00000 -0.00000 -0.00000 1.97927 A22 2.00717 -0.00000 0.00000 0.00000 0.00000 2.00717 A23 2.00148 -0.00000 0.00000 0.00000 0.00000 2.00148 A24 2.11791 0.00000 0.00000 -0.00000 -0.00000 2.11791 A25 2.10747 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0.00000 2.10061 A63 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A64 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A65 2.10262 -0.00000 0.00000 -0.00000 -0.00000 2.10262 A66 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A67 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A68 2.09098 -0.00000 0.00000 -0.00000 -0.00000 2.09098 A69 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A70 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A71 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A72 2.10270 -0.00000 0.00000 -0.00000 -0.00000 2.10270 A73 2.10591 -0.00000 0.00000 -0.00000 -0.00000 2.10591 A74 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A75 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A76 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A77 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00907 0.00000 0.00000 -0.00000 -0.00000 0.00907 D2 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D3 -0.01021 0.00000 0.00000 0.00000 0.00000 -0.01021 D4 3.12742 -0.00000 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0.00000 0.00000 0.00000 2.45235 D42 -0.06735 -0.00000 0.00000 0.00000 0.00000 -0.06735 D43 0.07413 0.00000 0.00000 -0.00001 -0.00001 0.07413 D44 2.66745 0.00000 0.00000 -0.00000 -0.00000 2.66745 D45 -2.39448 0.00000 0.00000 -0.00001 -0.00001 -2.39449 D46 0.19883 0.00000 0.00000 -0.00000 -0.00000 0.19883 D47 -2.87590 -0.00000 0.00000 -0.00000 -0.00000 -2.87590 D48 0.28044 -0.00000 0.00000 -0.00000 -0.00000 0.28044 D49 -0.28707 -0.00000 0.00000 -0.00000 -0.00000 -0.28707 D50 2.86927 -0.00000 0.00000 -0.00000 -0.00000 2.86927 D51 2.29126 -0.00000 0.00000 -0.00000 -0.00000 2.29125 D52 -0.83559 -0.00000 0.00000 -0.00000 -0.00000 -0.83559 D53 0.07328 -0.00000 0.00000 0.00001 0.00001 0.07329 D54 3.07233 -0.00000 0.00000 0.00000 0.00000 3.07234 D55 -2.47346 0.00000 0.00000 0.00001 0.00001 -2.47345 D56 0.52560 0.00000 0.00000 0.00000 0.00000 0.52560 D57 1.24221 0.00000 0.00000 0.00001 0.00001 1.24222 D58 -2.04192 0.00000 0.00000 0.00000 0.00000 -2.04192 D59 -0.20288 0.00000 0.00000 0.00000 0.00000 -0.20288 D60 -2.55640 0.00000 0.00000 0.00000 0.00000 -2.55640 D61 2.32291 0.00000 0.00000 0.00000 0.00000 2.32291 D62 -0.03062 0.00000 0.00000 0.00000 0.00000 -0.03061 D63 3.13487 0.00000 0.00000 0.00000 0.00000 3.13488 D64 -0.20872 0.00000 0.00000 0.00000 0.00000 -0.20872 D65 -0.02157 -0.00000 0.00000 -0.00000 -0.00000 -0.02157 D66 2.91802 -0.00000 0.00000 -0.00000 -0.00000 2.91802 D67 -2.83055 -0.00000 0.00000 0.00000 0.00000 -2.83055 D68 0.51542 -0.00000 0.00000 0.00000 0.00000 0.51542 D69 0.50887 0.00000 0.00000 0.00000 0.00000 0.50887 D70 -2.42834 0.00000 0.00000 0.00000 0.00000 -2.42834 D71 -0.27323 -0.00000 0.00000 -0.00000 -0.00000 -0.27323 D72 2.64857 -0.00000 0.00000 -0.00000 -0.00000 2.64856 D73 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 D74 -0.25356 0.00000 0.00000 -0.00000 -0.00000 -0.25356 D75 -0.12377 0.00000 0.00000 0.00003 0.00003 -0.12374 D76 3.00472 0.00000 0.00000 0.00003 0.00003 3.00475 D77 1.19503 0.00000 0.00000 0.00003 0.00003 1.19506 D78 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0.00000 0.00000 0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D99 3.12955 0.00000 0.00000 0.00000 0.00000 3.12956 D100 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 -0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 -0.00000 0.00000 0.00000 0.00000 -0.00315 D105 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.609678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618182 5.312561 7.284450 2 9 0 -1.113998 7.942145 3.832690 3 9 0 3.890604 9.618371 3.870324 4 8 0 3.106228 5.627720 4.901536 5 1 0 3.255416 5.388011 3.965249 6 7 0 5.272894 7.439844 0.955603 7 7 0 4.363188 6.039363 2.465069 8 7 0 4.956390 7.080644 3.087569 9 7 0 2.048768 7.544097 8.478212 10 7 0 -0.373015 9.400931 15.457614 11 6 0 4.576144 6.301071 1.187973 12 6 0 5.490171 7.904696 2.173818 13 6 0 4.935436 7.172722 4.539279 14 6 0 3.532511 6.929888 5.061227 15 6 0 2.417101 8.010119 4.922040 16 6 0 1.059382 7.519469 4.584800 17 6 0 0.115840 8.375088 4.148305 18 6 0 0.349419 9.805995 4.257615 19 6 0 1.638425 10.186029 4.202755 20 6 0 2.662364 9.349259 4.360374 21 6 0 3.065498 7.581988 6.293765 22 6 0 2.282601 6.923102 7.359876 23 6 0 0.985159 5.532032 8.862356 24 6 0 1.313443 6.768386 9.347577 25 6 0 0.950700 7.317980 10.667568 26 6 0 0.329380 6.523590 11.640423 27 6 0 -0.014666 7.054614 12.873210 28 6 0 0.265928 8.398133 13.149912 29 6 0 0.891146 9.200927 12.189832 30 6 0 1.229481 8.659371 10.958728 31 6 0 -0.088001 8.953669 14.428260 32 1 0 4.215968 5.648278 0.406162 33 1 0 6.011193 8.812921 2.439971 34 1 0 0.827472 6.468514 4.705311 35 1 0 -0.477361 10.443512 4.565484 36 1 0 3.693307 8.374070 6.689697 37 1 0 0.411283 4.748213 9.334531 38 1 0 0.117408 5.478747 11.441341 39 1 0 -0.494728 6.436562 13.623384 40 1 0 1.106671 10.240170 12.411364 41 1 0 1.713384 9.271421 10.207031 42 1 0 5.320207 8.149240 4.822477 43 1 0 5.578073 6.392538 4.956238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127784 0.000000 3 F 5.946441 5.277992 0.000000 4 O 2.826992 4.930446 4.195705 0.000000 5 H 3.701800 5.062899 4.278834 0.977932 0.000000 6 N 7.611607 7.022986 3.892595 4.852692 4.163917 7 N 5.593723 5.957393 3.873935 2.772322 1.975338 8 N 5.646554 6.176326 2.861583 2.970618 2.555122 9 N 2.567143 5.634040 5.378439 4.193249 5.145050 10 N 9.353088 11.739505 12.348726 11.737677 12.702107 11 C 6.847900 6.485782 4.320816 4.050260 3.208000 12 C 6.915925 6.809428 2.893687 4.278814 3.812750 13 C 4.690452 6.138968 2.742329 2.421625 2.517375 14 C 3.350093 4.911620 2.962165 1.379442 1.911893 15 C 3.673700 3.695939 2.421527 2.480150 2.914391 16 C 3.531404 2.338355 3.596065 2.805105 3.122422 17 C 4.633736 1.341475 3.983952 4.130110 4.337404 18 C 5.564391 2.407507 3.567238 5.047040 5.296119 19 C 5.766103 3.570406 2.346286 4.839517 5.068732 20 C 5.092688 4.064398 1.349498 3.786783 4.024838 21 C 2.868184 4.863619 3.271196 2.399818 3.204933 22 C 1.743842 5.001637 4.693306 2.898243 3.850502 23 C 1.714256 5.959249 7.075320 4.494016 5.399673 24 C 2.543381 6.138742 6.690626 4.927726 5.886098 25 C 3.989076 7.167156 7.754829 6.383605 7.345583 26 C 4.701287 8.065750 9.090348 7.343437 8.292137 27 C 6.077431 9.150259 10.142777 8.678916 9.634457 28 C 6.764095 9.429886 10.036833 9.153043 10.117110 29 C 6.301646 8.686021 8.853543 8.413897 9.368664 30 C 4.985232 7.535696 7.631954 7.028703 7.982165 31 C 8.197729 10.693080 11.302263 10.584116 11.548462 32 H 7.360166 6.738802 5.279007 4.630370 3.695605 33 H 7.417549 7.312063 2.681707 4.964235 4.653041 34 H 2.934861 2.588892 4.472313 2.436836 2.758639 35 H 6.173390 2.683120 4.499247 6.012229 6.312844 36 H 3.746026 5.608852 3.088053 3.329358 4.065823 37 H 2.444980 6.542013 8.104423 5.261911 6.109634 38 H 4.422632 8.091740 9.417738 7.191960 8.108469 39 H 6.775681 9.925118 11.156937 9.470573 10.413579 40 H 7.129392 9.154559 9.004793 9.037171 9.974840 41 H 4.921699 7.098823 6.709286 6.585200 7.511231 42 H 5.273808 6.513184 2.260244 3.356489 3.552829 43 H 4.718862 6.960420 3.799047 2.588041 2.717696 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185078 6.616544 6.142320 0.000000 10 N 15.685359 14.231584 13.667638 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815391 15.418365 12 C 1.321871 2.198724 1.341240 7.191570 14.597086 13 C 3.609427 2.431938 1.454779 4.897547 12.343201 14 C 4.488333 2.867593 2.438336 3.775518 11.377349 15 C 4.920710 3.702410 3.267598 3.605441 10.987149 16 C 5.561573 4.195129 4.197731 4.017231 11.126983 17 C 6.137038 5.131165 5.121686 4.814026 11.366257 18 C 6.382989 5.788875 5.479117 5.081084 11.230582 19 C 5.594183 5.257254 4.679311 5.042591 11.460111 20 C 4.696083 4.176170 3.468314 4.537808 11.504996 21 C 5.778302 4.326962 3.755864 2.409768 9.955303 22 C 7.086860 5.391565 5.042478 1.300380 8.874982 23 C 9.194627 7.252154 7.177537 2.308080 7.765981 24 C 9.303405 7.563157 7.249571 1.377761 6.863453 25 C 10.631015 8.975574 8.576612 2.459708 5.388455 26 C 11.808608 10.034601 9.740167 3.741298 4.831501 27 C 13.043620 11.336919 10.975921 4.879893 3.508955 28 C 13.217004 11.684058 11.179757 5.072739 2.596024 29 C 12.186428 10.799147 10.191811 4.226263 3.509488 30 C 10.858127 9.424797 8.850840 2.840427 4.833000 31 C 14.578867 13.092907 12.552505 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570232 16.176754 33 H 2.152619 3.226325 2.129031 7.332877 14.510786 34 H 5.896234 4.207629 4.476579 4.108919 11.209472 35 H 7.424196 6.873077 6.558869 5.486108 10.942411 36 H 6.020606 4.873097 4.030342 2.567518 9.719352 37 H 10.054182 8.029578 8.069868 3.351359 7.730140 38 H 11.848022 9.945571 9.786078 4.095846 5.635113 39 H 13.955096 12.176416 11.879939 5.845409 3.488080 40 H 12.507346 11.277432 10.570530 4.860663 3.489044 41 H 10.080362 8.798048 8.124244 2.466769 5.651412 42 H 3.931691 3.305275 2.069823 4.942966 12.127887 43 H 4.146693 2.794029 2.086122 5.117263 12.439646 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481397 2.537503 0.000000 14 C 4.060379 3.622128 1.516442 0.000000 15 C 4.639566 4.124027 2.681371 1.558978 0.000000 16 C 5.038903 5.058965 3.891799 2.586688 1.482521 17 C 5.741030 5.744850 4.982675 3.820428 2.455131 18 C 6.290660 5.863828 5.295754 4.364615 2.818145 19 C 5.728176 4.914978 4.479235 3.863547 2.420391 20 C 4.797722 3.855423 3.152170 2.664903 1.472725 21 C 5.476488 4.791362 2.596611 1.470540 1.576498 22 C 6.613596 6.176345 3.880156 2.616507 2.672591 23 C 8.507806 8.406022 6.081574 4.784515 4.870058 24 C 8.800156 8.378489 6.033412 4.829405 4.727086 25 C 10.200034 9.648566 7.311303 6.184451 5.969965 26 C 11.284425 10.870043 8.489015 7.328776 7.190620 27 C 12.577286 12.062456 9.693908 8.580507 8.369443 28 C 12.886568 12.165970 9.871623 8.846081 8.513283 29 C 11.959485 11.097377 8.888243 7.934195 7.521128 30 C 10.593837 9.792735 7.559997 6.563199 6.186563 31 C 14.286208 13.505099 11.233817 10.244273 9.875933 32 H 1.080321 3.136817 4.463655 4.876398 5.404384 33 H 3.152182 1.080358 2.873081 4.069479 4.441019 34 H 5.143175 5.496530 4.171193 2.767089 2.224958 35 H 7.355631 6.912097 6.324328 5.354474 3.798216 36 H 5.945224 4.882847 2.758699 2.182529 2.210378 37 H 9.280294 9.329218 7.024290 5.723889 5.842381 38 H 11.211070 10.983569 8.586117 7.380691 7.361910 39 H 13.430248 13.002577 10.608939 9.474839 9.309577 40 H 12.390249 11.378791 9.275689 8.418266 7.923404 41 H 9.917752 8.981346 6.849056 5.938965 5.478799 42 H 4.144754 2.665349 1.087123 2.177080 2.908142 43 H 3.900263 3.167998 1.093400 2.117567 3.550983 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755320 2.366588 1.344980 0.000000 20 C 2.442959 2.734733 2.359847 1.331720 0.000000 21 C 2.636090 3.732625 4.058227 3.631789 2.650239 22 C 3.090787 4.137306 4.655351 4.585746 3.876528 23 C 4.717298 5.573236 6.314631 6.618031 6.136129 24 C 4.828324 5.572088 6.005342 6.185070 5.775179 25 C 6.087075 6.656971 6.902120 7.105807 6.843726 26 C 7.162855 7.720458 8.079631 8.393210 8.150235 27 C 8.370627 8.825227 9.051582 9.365642 9.214133 28 C 8.646546 9.002887 9.003444 9.226697 9.159887 29 C 7.790514 8.120915 7.973685 8.082218 8.028675 30 C 6.477288 6.906726 6.855229 6.938378 6.787295 31 C 10.013347 10.298242 10.215666 10.443190 10.444297 32 H 5.561152 6.184673 6.860794 6.453606 5.634424 33 H 5.549211 6.153478 6.028740 4.910594 3.897469 34 H 1.082964 2.109905 3.401139 3.837984 3.432856 35 H 3.303329 2.191873 1.088475 2.162041 3.331265 36 H 3.478288 4.388272 4.375730 3.700083 2.727559 37 H 5.537133 6.335491 7.166594 7.576995 7.139974 38 H 7.215539 7.847111 8.389566 8.767504 8.461545 39 H 9.234931 9.690603 9.989159 10.361327 10.210504 40 H 8.286106 8.528682 8.200340 8.225993 8.248173 41 H 5.925077 6.329591 6.127131 6.073999 5.923683 42 H 4.313668 5.252709 5.269975 4.253009 2.952578 43 H 4.671884 5.866792 6.283198 5.520791 4.195070 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098631 4.722051 3.021737 2.507080 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489405 5.518433 4.953960 3.764837 2.422049 30 C 5.127727 4.132242 3.772892 2.485695 1.400650 31 C 8.831539 7.726902 6.621070 5.705511 4.230506 32 H 6.302911 7.329203 9.053113 9.467217 10.897079 33 H 5.004402 6.455949 8.790465 8.600233 9.774293 34 H 2.961718 3.061170 4.264139 4.677256 6.023727 35 H 4.871050 5.274401 6.687654 6.291418 7.003124 36 H 1.085495 2.131793 4.486835 3.912327 4.945774 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293837 4.840720 2.721579 2.734504 2.162378 39 H 8.228641 6.868902 5.067113 4.654258 3.406319 40 H 6.951831 6.156565 5.897185 4.634957 3.406515 41 H 4.471694 3.734288 4.039987 2.676528 2.147024 42 H 2.751395 4.143532 6.477888 6.199794 7.344976 43 H 3.084931 4.113285 6.090409 6.132878 7.408665 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721764 2.455600 1.438076 2.455693 3.722906 32 H 11.919747 13.240216 13.622323 12.748750 11.372881 33 H 11.053160 12.176004 12.160713 11.019311 9.770239 34 H 6.953194 8.232088 8.680440 7.967947 6.638274 35 H 8.128431 8.984265 8.855984 7.845222 6.853469 36 H 6.264980 7.329792 7.313131 6.227944 4.937252 37 H 2.911325 4.245370 5.282062 5.311278 4.313307 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874467 3.408586 2.155319 1.084230 2.150386 41 H 3.394210 3.874132 3.393863 2.147683 1.083428 42 H 8.604387 9.719741 9.744427 8.660285 7.392418 43 H 8.499664 9.715735 9.968831 9.065276 7.751043 31 32 33 34 35 31 C 0.000000 32 H 15.035591 0.000000 33 H 13.451359 4.168234 0.000000 34 H 10.077193 5.535104 6.123640 0.000000 35 H 9.982264 7.894401 7.019826 4.186018 0.000000 36 H 8.632473 6.869201 4.860592 3.972648 5.117552 37 H 6.624291 9.746872 9.768101 4.956039 7.481306 38 H 4.586826 11.772939 11.264017 6.845284 8.501767 39 H 2.673777 14.053719 13.154574 9.015612 9.904620 40 H 2.673984 13.224148 11.203574 8.584090 8.006769 41 H 4.600514 10.744633 8.888679 6.237792 6.164432 42 H 11.052913 5.194034 2.567931 4.798254 6.240314 43 H 11.330622 4.807539 3.518159 4.757830 7.295982 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614232 2.249153 0.000000 39 H 8.328841 4.697408 2.460373 0.000000 40 H 6.550610 6.333408 4.958905 4.301268 0.000000 41 H 4.134849 4.787081 4.295933 4.958191 2.483075 42 H 2.486737 7.484861 8.832327 10.686566 8.928442 43 H 3.237853 6.969144 8.527041 10.583018 9.506662 41 42 43 41 H 0.000000 42 H 6.577377 0.000000 43 H 7.127035 1.780559 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): 0.3272187 0.0637439 0.0618390 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 2865.8988983831 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000075 -0.000047 0.000032 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2854 1711. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2355 41. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000105 -0.000000237 -0.000001031 2 9 -0.000000133 0.000001542 0.000000309 3 9 -0.000000035 0.000001458 0.000000848 4 8 -0.000000168 0.000001002 -0.000001044 5 1 -0.000000156 0.000001280 -0.000001107 6 7 -0.000000341 0.000002747 -0.000000135 7 7 -0.000000180 0.000001908 -0.000000955 8 7 -0.000000205 0.000001864 -0.000000129 9 7 0.000000102 -0.000000832 0.000000045 10 7 0.000000508 -0.000003919 0.000000967 11 6 -0.000000378 0.000002461 -0.000000670 12 6 -0.000000247 0.000002153 -0.000000193 13 6 -0.000000140 0.000001017 -0.000000375 14 6 -0.000000135 0.000000856 -0.000000406 15 6 -0.000000070 0.000000846 0.000000062 16 6 -0.000000079 0.000001149 0.000000103 17 6 -0.000000193 0.000001167 0.000000503 18 6 -0.000000013 0.000001239 0.000001141 19 6 0.000000062 0.000001468 0.000001186 20 6 -0.000000339 0.000001001 0.000000860 21 6 -0.000000006 0.000000302 -0.000000085 22 6 0.000000013 -0.000000124 -0.000000253 23 6 0.000000059 -0.000000799 -0.000000970 24 6 0.000000092 -0.000001046 -0.000000237 25 6 0.000000189 -0.000001766 -0.000000071 26 6 0.000000258 -0.000002096 -0.000000573 27 6 0.000000296 -0.000002873 -0.000000167 28 6 0.000000344 -0.000002849 0.000000474 29 6 0.000000385 -0.000002356 0.000000636 30 6 0.000000237 -0.000001966 0.000000511 31 6 0.000000334 -0.000003370 0.000000989 32 1 -0.000000345 0.000002963 -0.000001018 33 1 -0.000000233 0.000002040 0.000000400 34 1 -0.000000132 0.000001086 -0.000000463 35 1 -0.000000109 0.000001166 0.000001440 36 1 -0.000000019 0.000000088 0.000000325 37 1 0.000000067 -0.000001083 -0.000001203 38 1 0.000000190 -0.000002046 -0.000000858 39 1 0.000000316 -0.000003075 -0.000000351 40 1 0.000000338 -0.000002506 0.000001314 41 1 0.000000180 -0.000001532 0.000000805 42 1 -0.000000115 0.000000875 0.000000121 43 1 -0.000000099 0.000000797 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003919 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 0.000000249 RMS 0.000000061 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 239 DE= 9.32D-11 DEPred=-2.61D-11 R=-3.57D+00 Trust test=-3.57D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-6.90388834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.43846 0.56154 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 -0.00000 0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 -0.00000 2.74913 R13 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-0.00000 0.00000 0.00000 0.00000 0.01648 D91 0.00695 -0.00000 0.00000 0.00000 0.00000 0.00695 D92 -3.12607 0.00000 0.00000 0.00000 0.00000 -3.12606 D93 3.13518 0.00000 0.00000 -0.00000 -0.00000 3.13518 D94 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 -0.00000 -0.00000 -0.00000 -0.00549 D96 3.13748 0.00000 -0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 -0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D99 3.12956 -0.00000 -0.00000 -0.00000 -0.00000 3.12956 D100 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D101 -0.00133 0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D103 3.13611 -0.00000 -0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 -0.00000 -0.00000 0.00000 0.00000 0.00277 D106 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D108 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.157415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618147 5.312576 7.284438 2 9 0 -1.113995 7.942152 3.832655 3 9 0 3.890609 9.618374 3.870330 4 8 0 3.106218 5.627724 4.901536 5 1 0 3.255419 5.388009 3.965252 6 7 0 5.272904 7.439835 0.955614 7 7 0 4.363210 6.039347 2.465081 8 7 0 4.956395 7.080640 3.087579 9 7 0 2.048759 7.544100 8.478211 10 7 0 -0.372979 9.400914 15.457635 11 6 0 4.576169 6.301053 1.187985 12 6 0 5.490168 7.904696 2.173827 13 6 0 4.935432 7.172723 4.539289 14 6 0 3.532503 6.929891 5.061228 15 6 0 2.417095 8.010124 4.922032 16 6 0 1.059378 7.519475 4.584783 17 6 0 0.115841 8.375094 4.148280 18 6 0 0.349421 9.806001 4.257589 19 6 0 1.638427 10.186035 4.202739 20 6 0 2.662363 9.349263 4.360368 21 6 0 3.065483 7.581993 6.293762 22 6 0 2.282582 6.923110 7.359871 23 6 0 0.985130 5.532044 8.862347 24 6 0 1.313429 6.768392 9.347574 25 6 0 0.950697 7.317981 10.667571 26 6 0 0.329401 6.523582 11.640434 27 6 0 -0.014635 7.054602 12.873225 28 6 0 0.265945 8.398124 13.149924 29 6 0 0.891139 9.200926 12.189835 30 6 0 1.229464 8.659375 10.958726 31 6 0 -0.087973 8.953656 14.428277 32 1 0 4.216006 5.648251 0.406176 33 1 0 6.011176 8.812929 2.439979 34 1 0 0.827466 6.468520 4.705294 35 1 0 -0.477362 10.443519 4.565449 36 1 0 3.693290 8.374076 6.689696 37 1 0 0.411245 4.748229 9.334519 38 1 0 0.117443 5.478736 11.441355 39 1 0 -0.494678 6.436543 13.623407 40 1 0 1.106653 10.240173 12.411365 41 1 0 1.713350 9.271432 10.207023 42 1 0 5.320202 8.149241 4.822487 43 1 0 5.578065 6.392538 4.956253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127775 0.000000 3 F 5.946437 5.277992 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701803 5.062906 4.278839 0.977932 0.000000 6 N 7.611603 7.022974 3.892601 4.852688 4.163911 7 N 5.593726 5.957408 3.873952 2.772323 1.975337 8 N 5.646555 6.176325 2.861589 2.970616 2.555118 9 N 2.567143 5.634062 5.378438 4.193248 5.145052 10 N 9.353088 11.739559 12.348729 11.737675 12.702108 11 C 6.847899 6.485789 4.320832 4.050258 3.207997 12 C 6.915922 6.809412 2.893684 4.278810 3.812744 13 C 4.690456 6.138968 2.742330 2.421625 2.517373 14 C 3.350095 4.911620 2.962164 1.379442 1.911894 15 C 3.673696 3.695939 2.421526 2.480150 2.914395 16 C 3.531396 2.338355 3.596066 2.805104 3.122429 17 C 4.633727 1.341475 3.983952 4.130109 4.337411 18 C 5.564383 2.407507 3.567238 5.047039 5.296125 19 C 5.766098 3.570406 2.346286 4.839518 5.068739 20 C 5.092683 4.064397 1.349499 3.786783 4.024844 21 C 2.868184 4.863621 3.271193 2.399818 3.204934 22 C 1.743842 5.001644 4.693303 2.898243 3.850504 23 C 1.714255 5.959257 7.075318 4.494017 5.399675 24 C 2.543381 6.138765 6.690625 4.927725 5.886100 25 C 3.989076 7.167190 7.754829 6.383604 7.345584 26 C 4.701287 8.065801 9.090349 7.343434 8.292136 27 C 6.077431 9.150314 10.142779 8.678913 9.634457 28 C 6.764095 9.429933 10.036835 9.153042 10.117111 29 C 6.301645 8.686054 8.853544 8.413897 9.368667 30 C 4.985231 7.535721 7.631954 7.028703 7.982168 31 C 8.197729 10.693132 11.302266 10.584115 11.548463 32 H 7.360166 6.738817 5.279027 4.630369 3.695603 33 H 7.417544 7.312036 2.681688 4.964229 4.653034 34 H 2.934854 2.588892 4.472313 2.436835 2.758645 35 H 6.173382 2.683119 4.499247 6.012229 6.312850 36 H 3.746028 5.608853 3.088047 3.329358 4.065823 37 H 2.444980 6.542018 8.104421 5.261913 6.109637 38 H 4.422632 8.091797 9.417739 7.191954 8.108467 39 H 6.775681 9.925181 11.156939 9.470569 10.413578 40 H 7.129391 9.154586 9.004794 9.037172 9.974843 41 H 4.921698 7.098833 6.709285 6.585202 7.511235 42 H 5.273811 6.513183 2.260242 3.356489 3.552827 43 H 4.718868 6.960420 3.799046 2.588042 2.717691 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185075 6.616548 6.142317 0.000000 10 N 15.685358 14.231588 13.667633 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815393 15.418370 12 C 1.321871 2.198724 1.341240 7.191564 14.597079 13 C 3.609427 2.431937 1.454778 4.897542 12.343190 14 C 4.488330 2.867598 2.438336 3.775517 11.377348 15 C 4.920706 3.702422 3.267599 3.605449 10.987163 16 C 5.561566 4.195143 4.197730 4.017245 11.127011 17 C 6.137029 5.131181 5.121686 4.814045 11.366300 18 C 6.382982 5.788892 5.479118 5.081102 11.230628 19 C 5.594180 5.257273 4.679313 5.042604 11.460142 20 C 4.696082 4.176187 3.468318 4.537814 11.505012 21 C 5.778299 4.326968 3.755864 2.409768 9.955303 22 C 7.086857 5.391569 5.042477 1.300380 8.874982 23 C 9.194623 7.252157 7.177537 2.308080 7.765980 24 C 9.303402 7.563160 7.249569 1.377761 6.863453 25 C 10.631013 8.975577 8.576609 2.459708 5.388455 26 C 11.808604 10.034600 9.740160 3.741296 4.831501 27 C 13.043616 11.336919 10.975914 4.879892 3.508955 28 C 13.217002 11.684061 11.179753 5.072739 2.596025 29 C 12.186428 10.799153 10.191810 4.226264 3.509488 30 C 10.858128 9.424803 8.850840 2.840429 4.833000 31 C 14.578866 13.092910 12.552501 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570237 16.176764 33 H 2.152619 3.226325 2.129031 7.332867 14.510773 34 H 5.896225 4.207640 4.476578 4.108934 11.209498 35 H 7.424189 6.873094 6.558870 5.486131 10.942470 36 H 6.020605 4.873102 4.030342 2.567515 9.719347 37 H 10.054179 8.029582 8.069869 3.351359 7.730139 38 H 11.848015 9.945568 9.786068 4.095843 5.635114 39 H 13.955091 12.176414 11.879929 5.845407 3.488080 40 H 12.507348 11.277440 10.570532 4.860665 3.489044 41 H 10.080364 8.798057 8.124248 2.466772 5.651412 42 H 3.931692 3.305276 2.069823 4.942960 12.127875 43 H 4.146694 2.794022 2.086121 5.117254 12.439625 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060380 3.622123 1.516442 0.000000 15 C 4.639572 4.124018 2.681372 1.558978 0.000000 16 C 5.038910 5.058953 3.891799 2.586688 1.482521 17 C 5.741038 5.744836 4.982675 3.820428 2.455131 18 C 6.290670 5.863814 5.295754 4.364615 2.818144 19 C 5.728189 4.914967 4.479236 3.863548 2.420392 20 C 4.797734 3.855415 3.152171 2.664903 1.472724 21 C 5.476490 4.791357 2.596611 1.470540 1.576498 22 C 6.613598 6.176340 3.880155 2.616507 2.672593 23 C 8.507806 8.406018 6.081574 4.784516 4.870059 24 C 8.800158 8.378484 6.033407 4.829404 4.727092 25 C 10.200036 9.648560 7.311296 6.184450 5.969975 26 C 11.284425 10.870034 8.489003 7.328772 7.190632 27 C 12.577287 12.062447 9.693895 8.580504 8.369456 28 C 12.886571 12.165964 9.871613 8.846079 8.513295 29 C 11.959491 11.097374 8.888238 7.934195 7.521138 30 C 10.593843 9.792732 7.559994 6.563200 6.186572 31 C 14.286213 13.505093 11.233807 10.244271 9.875947 32 H 1.080321 3.136817 4.463655 4.876401 5.404395 33 H 3.152182 1.080358 2.873083 4.069471 4.441002 34 H 5.143178 5.496519 4.171192 2.767089 2.224958 35 H 7.355642 6.912084 6.324329 5.354475 3.798216 36 H 5.945227 4.882844 2.758698 2.182529 2.210378 37 H 9.280294 9.329214 7.024291 5.723890 5.842382 38 H 11.211068 10.983557 8.586101 7.380685 7.361922 39 H 13.430248 13.002566 10.608923 9.474834 9.309592 40 H 12.390257 11.378789 9.275687 8.418267 7.923413 41 H 9.917759 8.981346 6.849059 5.938968 5.478803 42 H 4.144755 2.665350 1.087123 2.177080 2.908143 43 H 3.900258 3.168003 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442959 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732626 4.058228 3.631790 2.650238 22 C 3.090791 4.137311 4.655355 4.585750 3.876529 23 C 4.717302 5.573241 6.314636 6.618034 6.136129 24 C 4.828338 5.572107 6.005359 6.185082 5.775184 25 C 6.087094 6.656998 6.902148 7.105825 6.843735 26 C 7.162881 7.720497 8.079670 8.393236 8.150248 27 C 8.370656 8.825270 9.051626 9.365672 9.214148 28 C 8.646571 9.002925 9.003483 9.226725 9.159900 29 C 7.790532 8.120942 7.973713 8.082239 8.028686 30 C 6.477302 6.906747 6.855251 6.938393 6.787302 31 C 10.013374 10.298283 10.215709 10.443220 10.444312 32 H 5.561164 6.184689 6.860813 6.453626 5.634442 33 H 5.549190 6.153452 6.028712 4.910568 3.897448 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388273 4.375730 3.700083 2.727558 37 H 5.537135 6.335494 7.166596 7.576996 7.139973 38 H 7.215569 7.847155 8.389609 8.767532 8.461559 39 H 9.234963 9.690652 9.989209 10.361361 10.210521 40 H 8.286121 8.528704 8.200364 8.226011 8.248182 41 H 5.925083 6.329599 6.127139 6.074005 5.923687 42 H 4.313668 5.252708 5.269975 4.253009 2.952578 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098629 4.722050 3.021737 2.507079 1.401264 27 C 7.283859 5.974242 4.405095 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489406 5.518434 4.953959 3.764837 2.422049 30 C 5.127729 4.132243 3.772891 2.485695 1.400650 31 C 8.831539 7.726902 6.621070 5.705511 4.230506 32 H 6.302915 7.329207 9.053115 9.467221 10.897085 33 H 5.004393 6.455941 8.790458 8.600223 9.774282 34 H 2.961719 3.061176 4.264145 4.677270 6.023746 35 H 4.871053 5.274407 6.687660 6.291440 7.003159 36 H 1.085495 2.131792 4.486835 3.912324 4.945770 37 H 4.931673 3.482993 1.080118 2.212501 2.944768 38 H 6.293834 4.840718 2.721581 2.734504 2.162378 39 H 8.228638 6.868901 5.067114 4.654258 3.406319 40 H 6.951834 6.156566 5.897183 4.634957 3.406515 41 H 4.471697 3.734290 4.039985 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199789 7.344969 43 H 3.084931 4.113282 6.090408 6.132870 7.408652 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455600 1.438076 2.455693 3.722906 32 H 11.919751 13.240221 13.622331 12.748760 11.372890 33 H 11.053146 12.175990 12.160701 11.019302 9.770230 34 H 6.953220 8.232116 8.680464 7.967964 6.638288 35 H 8.128480 8.984321 8.856035 7.845259 6.853497 36 H 6.264973 7.329785 7.313126 6.227942 4.937251 37 H 2.911326 4.245371 5.282060 5.311275 4.313304 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604374 9.719727 9.744416 8.660280 7.392415 43 H 8.499642 9.715712 9.968813 9.065265 7.751036 31 32 33 34 35 31 C 0.000000 32 H 15.035600 0.000000 33 H 13.451347 4.168234 0.000000 34 H 10.077219 5.535112 6.123622 0.000000 35 H 9.982320 7.894419 7.019798 4.186018 0.000000 36 H 8.632468 6.869205 4.860585 3.972650 5.117554 37 H 6.624290 9.746874 9.768095 4.956043 7.481309 38 H 4.586826 11.772941 11.264000 6.845314 8.501821 39 H 2.673777 14.053723 13.154558 9.015643 9.904684 40 H 2.673985 13.224159 11.203567 8.584104 8.006800 41 H 4.600514 10.744642 8.888673 6.237799 6.164444 42 H 11.052902 5.194036 2.567932 4.798253 6.240315 43 H 11.330602 4.807533 3.518169 4.757830 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614222 2.249159 0.000000 39 H 8.328833 4.697410 2.460373 0.000000 40 H 6.550611 6.333405 4.958905 4.301268 0.000000 41 H 4.134852 4.787077 4.295933 4.958191 2.483075 42 H 2.486737 7.484862 8.832310 10.686549 8.928440 43 H 3.237853 6.969145 8.527014 10.582990 9.506655 41 42 43 41 H 0.000000 42 H 6.577380 0.000000 43 H 7.127036 1.780559 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): 0.3272178 0.0637438 0.0618389 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 2865.8981946997 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000042 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3449 2674. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1794 1302. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 -0.000000038 -0.000000193 -0.000000979 2 9 0.000000008 0.000001539 0.000000385 3 9 -0.000000018 0.000001379 0.000000812 4 8 -0.000000162 0.000000922 -0.000000974 5 1 -0.000000199 0.000001357 -0.000001070 6 7 -0.000000288 0.000002729 -0.000000188 7 7 -0.000000291 0.000002039 -0.000000818 8 7 -0.000000164 0.000001761 -0.000000413 9 7 0.000000056 -0.000000679 -0.000000086 10 7 0.000000481 -0.000003935 0.000000887 11 6 -0.000000354 0.000002576 -0.000000725 12 6 -0.000000235 0.000002085 -0.000000020 13 6 -0.000000113 0.000001034 -0.000000397 14 6 -0.000000107 0.000000694 -0.000000373 15 6 0.000000098 0.000000922 0.000000267 16 6 -0.000000248 0.000001098 -0.000000040 17 6 -0.000000329 0.000001452 0.000000393 18 6 0.000000019 0.000001231 0.000001161 19 6 -0.000000204 0.000001204 0.000001251 20 6 -0.000000223 0.000001300 0.000000780 21 6 -0.000000036 0.000000285 -0.000000052 22 6 0.000000007 -0.000000190 -0.000000259 23 6 0.000000074 -0.000000907 -0.000000924 24 6 0.000000097 -0.000001174 -0.000000368 25 6 0.000000192 -0.000001712 -0.000000058 26 6 0.000000177 -0.000002172 -0.000000389 27 6 0.000000242 -0.000002820 -0.000000188 28 6 0.000000366 -0.000002926 0.000000344 29 6 0.000000390 -0.000002377 0.000000738 30 6 0.000000283 -0.000001845 0.000000541 31 6 0.000000345 -0.000003323 0.000001077 32 1 -0.000000396 0.000002982 -0.000001018 33 1 -0.000000194 0.000001976 0.000000369 34 1 -0.000000134 0.000000972 -0.000000440 35 1 -0.000000022 0.000001114 0.000001458 36 1 0.000000013 0.000000081 0.000000293 37 1 0.000000081 -0.000001072 -0.000001227 38 1 0.000000159 -0.000002045 -0.000000888 39 1 0.000000277 -0.000003048 -0.000000396 40 1 0.000000370 -0.000002521 0.000001317 41 1 0.000000241 -0.000001540 0.000000820 42 1 -0.000000092 0.000000919 0.000000113 43 1 -0.000000131 0.000000829 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003935 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 0.000000272 RMS 0.000000054 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 240 DE= -5.59D-11 DEPred=-2.16D-11 R= 2.59D+00 Trust test= 2.59D+00 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-6.52093774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.19458 0.80542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 -0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 -0.00000 0.00000 0.00000 2.56074 R8 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 0.00000 0.00000 2.55194 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 -0.00000 0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R17 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 -0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.94604 0.00000 -0.00000 0.00000 0.00000 2.94604 R22 2.77892 0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 -0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 0.00000 0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 0.00000 0.00000 2.05692 R31 2.51659 0.00000 -0.00000 0.00000 0.00000 2.51659 R32 2.79248 0.00000 0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58539 -0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 0.00000 0.00000 -0.00000 0.00000 2.78759 R37 2.64801 0.00000 0.00000 -0.00000 -0.00000 2.64801 R38 2.64685 0.00000 0.00000 -0.00000 0.00000 2.64685 R39 2.61856 0.00000 -0.00000 0.00000 0.00000 2.61856 R40 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 0.00000 -0.00000 0.00000 0.00000 2.64585 R42 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R43 2.64368 0.00000 -0.00000 0.00000 0.00000 2.64368 R44 2.71757 0.00000 -0.00000 0.00000 0.00000 2.71757 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 -0.00000 0.00000 0.00000 2.04890 R47 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 -0.00000 0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 -0.00000 -0.00000 0.00000 0.00000 1.87034 A3 1.79467 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-0.00000 0.01647 D91 0.00695 0.00000 -0.00000 -0.00000 -0.00000 0.00695 D92 -3.12606 -0.00000 -0.00000 -0.00000 -0.00000 -3.12607 D93 3.13518 -0.00000 0.00000 0.00000 0.00000 3.13518 D94 -0.00504 -0.00000 -0.00000 0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00548 D96 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D99 3.12956 0.00000 0.00000 0.00000 0.00000 3.12956 D100 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.733939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618141 5.312580 7.284435 2 9 0 -1.113999 7.942133 3.832642 3 9 0 3.890597 9.618381 3.870328 4 8 0 3.106223 5.627727 4.901538 5 1 0 3.255436 5.388008 3.965257 6 7 0 5.272902 7.439835 0.955616 7 7 0 4.363235 6.039338 2.465090 8 7 0 4.956399 7.080646 3.087584 9 7 0 2.048755 7.544103 8.478211 10 7 0 -0.372958 9.400909 15.457646 11 6 0 4.576189 6.301040 1.187993 12 6 0 5.490156 7.904707 2.173827 13 6 0 4.935431 7.172735 4.539293 14 6 0 3.532502 6.929897 5.061228 15 6 0 2.417088 8.010124 4.922027 16 6 0 1.059375 7.519468 4.584776 17 6 0 0.115834 8.375082 4.148269 18 6 0 0.349407 9.805990 4.257576 19 6 0 1.638411 10.186031 4.202729 20 6 0 2.662350 9.349264 4.360362 21 6 0 3.065476 7.582000 6.293760 22 6 0 2.282577 6.923114 7.359870 23 6 0 0.985127 5.532047 8.862345 24 6 0 1.313426 6.768394 9.347574 25 6 0 0.950697 7.317982 10.667572 26 6 0 0.329367 6.523593 11.640421 27 6 0 -0.014663 7.054611 12.873215 28 6 0 0.265956 8.398122 13.149930 29 6 0 0.891182 9.200914 12.189854 30 6 0 1.229502 8.659365 10.958743 31 6 0 -0.087957 8.953652 14.428286 32 1 0 4.216041 5.648227 0.406187 33 1 0 6.011145 8.812952 2.439974 34 1 0 0.827467 6.468513 4.705288 35 1 0 -0.477381 10.443505 4.565431 36 1 0 3.693277 8.374087 6.689694 37 1 0 0.411246 4.748230 9.334518 38 1 0 0.117376 5.478756 11.441329 39 1 0 -0.494733 6.436559 13.623386 40 1 0 1.106726 10.240152 12.411396 41 1 0 1.713412 9.271414 10.207050 42 1 0 5.320194 8.149256 4.822488 43 1 0 5.578067 6.392556 4.956262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127770 0.000000 3 F 5.946436 5.277993 0.000000 4 O 2.826996 4.930445 4.195706 0.000000 5 H 3.701806 5.062914 4.278843 0.977932 0.000000 6 N 7.611599 7.022968 3.892605 4.852683 4.163905 7 N 5.593729 5.957425 3.873968 2.772323 1.975336 8 N 5.646555 6.176326 2.861594 2.970615 2.555115 9 N 2.567143 5.634071 5.378438 4.193248 5.145054 10 N 9.353089 11.739587 12.348729 11.737675 12.702110 11 C 6.847898 6.485799 4.320846 4.050255 3.207993 12 C 6.915919 6.809400 2.893680 4.278806 3.812738 13 C 4.690458 6.138968 2.742330 2.421625 2.517370 14 C 3.350096 4.911620 2.962165 1.379442 1.911894 15 C 3.673695 3.695938 2.421526 2.480150 2.914400 16 C 3.531392 2.338355 3.596066 2.805104 3.122436 17 C 4.633722 1.341475 3.983953 4.130109 4.337419 18 C 5.564378 2.407507 3.567238 5.047039 5.296133 19 C 5.766095 3.570407 2.346286 4.839519 5.068746 20 C 5.092680 4.064396 1.349499 3.786784 4.024849 21 C 2.868184 4.863621 3.271192 2.399818 3.204936 22 C 1.743842 5.001646 4.693303 2.898244 3.850506 23 C 1.714255 5.959258 7.075317 4.494018 5.399677 24 C 2.543381 6.138773 6.690624 4.927726 5.886102 25 C 3.989076 7.167204 7.754829 6.383604 7.345586 26 C 4.701287 8.065791 9.090347 7.343436 8.292139 27 C 6.077432 9.150312 10.142778 8.678915 9.634460 28 C 6.764096 9.429955 10.036835 9.153042 10.117113 29 C 6.301646 8.686097 8.853546 8.413895 9.368668 30 C 4.985232 7.535764 7.631956 7.028701 7.982169 31 C 8.197730 10.693157 11.302267 10.584115 11.548466 32 H 7.360166 6.738836 5.279044 4.630366 3.695600 33 H 7.417539 7.312012 2.681670 4.964224 4.653028 34 H 2.934851 2.588892 4.472314 2.436835 2.758653 35 H 6.173377 2.683118 4.499247 6.012229 6.312858 36 H 3.746028 5.608853 3.088045 3.329358 4.065824 37 H 2.444980 6.542021 8.104420 5.261913 6.109639 38 H 4.422632 8.091764 9.417736 7.191959 8.108471 39 H 6.775681 9.925166 11.156936 9.470571 10.413581 40 H 7.129392 9.154646 9.004797 9.037169 9.974844 41 H 4.921699 7.098896 6.709289 6.585198 7.511235 42 H 5.273813 6.513181 2.260240 3.356489 3.552825 43 H 4.718872 6.960421 3.799046 2.588044 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185073 6.616552 6.142316 0.000000 10 N 15.685356 14.231591 13.667630 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815396 15.418373 12 C 1.321871 2.198724 1.341240 7.191560 14.597074 13 C 3.609427 2.431936 1.454778 4.897539 12.343184 14 C 4.488327 2.867602 2.438336 3.775517 11.377346 15 C 4.920703 3.702435 3.267600 3.605452 10.987170 16 C 5.561560 4.195157 4.197731 4.017252 11.127025 17 C 6.137024 5.131199 5.121688 4.814053 11.366321 18 C 6.382979 5.788911 5.479120 5.081110 11.230649 19 C 5.594180 5.257292 4.679317 5.042610 11.460156 20 C 4.696083 4.176203 3.468321 4.537817 11.505019 21 C 5.778297 4.326973 3.755864 2.409768 9.955303 22 C 7.086854 5.391573 5.042476 1.300380 8.874982 23 C 9.194619 7.252160 7.177536 2.308080 7.765982 24 C 9.303399 7.563163 7.249568 1.377761 6.863454 25 C 10.631010 8.975580 8.576607 2.459708 5.388456 26 C 11.808602 10.034604 9.740162 3.741298 4.831502 27 C 13.043615 11.336923 10.975915 4.879893 3.508956 28 C 13.217000 11.684064 11.179750 5.072739 2.596025 29 C 12.186425 10.799155 10.191803 4.226262 3.509489 30 C 10.858125 9.424805 8.850834 2.840426 4.833000 31 C 14.578864 13.092913 12.552498 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570242 16.176771 33 H 2.152620 3.226325 2.129031 7.332859 14.510763 34 H 5.896218 4.207651 4.476578 4.108940 11.209513 35 H 7.424186 6.873112 6.558873 5.486140 10.942498 36 H 6.020605 4.873106 4.030343 2.567513 9.719343 37 H 10.054175 8.029583 8.069868 3.351358 7.730141 38 H 11.848015 9.945573 9.786075 4.095846 5.635114 39 H 13.955090 12.176419 11.879933 5.845409 3.488081 40 H 12.507345 11.277441 10.570522 4.860662 3.489044 41 H 10.080361 8.798058 8.124237 2.466768 5.651412 42 H 3.931693 3.305276 2.069824 4.942958 12.127868 43 H 4.146696 2.794014 2.086120 5.117249 12.439612 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060381 3.622119 1.516442 0.000000 15 C 4.639579 4.124011 2.681372 1.558979 0.000000 16 C 5.038917 5.058944 3.891799 2.586688 1.482521 17 C 5.741049 5.744825 4.982675 3.820428 2.455131 18 C 6.290684 5.863803 5.295754 4.364615 2.818144 19 C 5.728204 4.914959 4.479237 3.863549 2.420393 20 C 4.797747 3.855408 3.152172 2.664904 1.472724 21 C 5.476493 4.791353 2.596610 1.470540 1.576499 22 C 6.613599 6.176336 3.880155 2.616507 2.672594 23 C 8.507806 8.406014 6.081574 4.784516 4.870060 24 C 8.800160 8.378480 6.033406 4.829404 4.727095 25 C 10.200038 9.648556 7.311293 6.184449 5.969979 26 C 11.284427 10.870033 8.489007 7.328775 7.190631 27 C 12.577289 12.062446 9.693897 8.580505 8.369457 28 C 12.886574 12.165959 9.871608 8.846078 8.513301 29 C 11.959494 11.097365 8.888225 7.934192 7.521149 30 C 10.593845 9.792723 7.559981 6.563196 6.186583 31 C 14.286216 13.505088 11.233801 10.244271 9.875953 32 H 1.080321 3.136817 4.463654 4.876403 5.404406 33 H 3.152183 1.080358 2.873084 4.069464 4.440987 34 H 5.143182 5.496509 4.171192 2.767089 2.224958 35 H 7.355655 6.912073 6.324329 5.354476 3.798217 36 H 5.945230 4.882841 2.758698 2.182529 2.210378 37 H 9.280293 9.329210 7.024291 5.723890 5.842382 38 H 11.211069 10.983561 8.586113 7.380690 7.361916 39 H 13.430250 13.002567 10.608929 9.474837 9.309589 40 H 12.390260 11.378778 9.275669 8.418262 7.923428 41 H 9.917762 8.981334 6.849039 5.938962 5.478821 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900254 3.168007 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366590 1.344980 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636091 3.732626 4.058228 3.631791 2.650238 22 C 3.090793 4.137313 4.655357 4.585751 3.876529 23 C 4.717303 5.573242 6.314636 6.618034 6.136128 24 C 4.828343 5.572113 6.005365 6.185086 5.775186 25 C 6.087102 6.657009 6.902158 7.105833 6.843739 26 C 7.162876 7.720489 8.079662 8.393231 8.150245 27 C 8.370655 8.825268 9.051623 9.365670 9.214147 28 C 8.646583 9.002942 9.003500 9.226736 9.159906 29 C 7.790555 8.120976 7.973749 8.082263 8.028698 30 C 6.477326 6.906781 6.855287 6.938418 6.787315 31 C 10.013388 10.298302 10.215729 10.443234 10.444319 32 H 5.561177 6.184707 6.860834 6.453648 5.634459 33 H 5.549172 6.153429 6.028688 4.910545 3.897428 34 H 1.082964 2.109905 3.401139 3.837987 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388273 4.375730 3.700083 2.727557 37 H 5.537136 6.335495 7.166596 7.576997 7.139973 38 H 7.215552 7.847129 8.389584 8.767516 8.461550 39 H 9.234955 9.690640 9.989196 10.361352 10.210516 40 H 8.286153 8.528753 8.200416 8.226046 8.248200 41 H 5.925120 6.329653 6.127196 6.074045 5.923707 42 H 4.313666 5.252707 5.269973 4.253008 2.952577 43 H 4.671885 5.866792 6.283199 5.520793 4.195072 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475131 0.000000 26 C 6.098631 4.722051 3.021736 2.507079 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792432 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127726 4.132242 3.772892 2.485695 1.400650 31 C 8.831539 7.726903 6.621071 5.705511 4.230507 32 H 6.302919 7.329210 9.053116 9.467225 10.897090 33 H 5.004386 6.455933 8.790452 8.600216 9.774274 34 H 2.961719 3.061178 4.264147 4.677275 6.023754 35 H 4.871054 5.274410 6.687661 6.291448 7.003173 36 H 1.085495 2.131791 4.486834 3.912323 4.945768 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293838 4.840721 2.721579 2.734504 2.162378 39 H 8.228641 6.868902 5.067113 4.654258 3.406319 40 H 6.951830 6.156564 5.897186 4.634957 3.406515 41 H 4.471693 3.734287 4.039987 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199788 7.344966 43 H 3.084930 4.113281 6.090408 6.132866 7.408646 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919753 13.240225 13.622337 12.748768 11.372897 33 H 11.053144 12.175986 12.160692 11.019287 9.770216 34 H 6.953216 8.232116 8.680476 7.967987 6.638310 35 H 8.128471 8.984319 8.856058 7.845306 6.853542 36 H 6.264976 7.329787 7.313123 6.227933 4.937242 37 H 2.911324 4.245370 5.282062 5.311278 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604379 9.719730 9.744411 8.660266 7.392401 43 H 8.499648 9.715714 9.968802 9.065243 7.751014 31 32 33 34 35 31 C 0.000000 32 H 15.035607 0.000000 33 H 13.451337 4.168234 0.000000 34 H 10.077233 5.535121 6.123606 0.000000 35 H 9.982346 7.894441 7.019774 4.186018 0.000000 36 H 8.632465 6.869210 4.860579 3.972650 5.117555 37 H 6.624292 9.746874 9.768089 4.956045 7.481310 38 H 4.586826 11.772941 11.264003 6.845298 8.501791 39 H 2.673777 14.053725 13.154557 9.015637 9.904669 40 H 2.673985 13.224169 11.203547 8.584134 8.006867 41 H 4.600515 10.744652 8.888653 6.237832 6.164515 42 H 11.052895 5.194037 2.567933 4.798252 6.240314 43 H 11.330591 4.807528 3.518178 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614231 2.249151 0.000000 39 H 8.328837 4.697408 2.460373 0.000000 40 H 6.550597 6.333409 4.958905 4.301268 0.000000 41 H 4.134835 4.787081 4.295933 4.958191 2.483075 42 H 2.486737 7.484862 8.832324 10.686557 8.928419 43 H 3.237851 6.969145 8.527032 10.582999 9.506625 41 42 43 41 H 0.000000 42 H 6.577356 0.000000 43 H 7.127002 1.780559 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): 0.3272171 0.0637437 0.0618389 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 2865.8977418546 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000010 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2077 302. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2254 2133. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 0.000000013 -0.000000129 -0.000001086 2 9 -0.000000277 0.000001442 0.000000299 3 9 -0.000000229 0.000001307 0.000000900 4 8 -0.000000153 0.000000879 -0.000000885 5 1 -0.000000205 0.000001367 -0.000001080 6 7 -0.000000317 0.000002647 -0.000000252 7 7 -0.000000272 0.000002028 -0.000000799 8 7 -0.000000202 0.000001641 -0.000000532 9 7 0.000000015 -0.000000737 0.000000036 10 7 0.000000480 -0.000003924 0.000000997 11 6 -0.000000251 0.000002669 -0.000000751 12 6 -0.000000272 0.000002182 0.000000055 13 6 -0.000000165 0.000001051 -0.000000267 14 6 -0.000000094 0.000000876 -0.000000364 15 6 -0.000000181 0.000000977 0.000000216 16 6 -0.000000086 0.000001082 0.000000018 17 6 0.000000039 0.000001358 0.000000506 18 6 -0.000000154 0.000001313 0.000001073 19 6 -0.000000057 0.000001133 0.000001250 20 6 0.000000092 0.000001268 0.000000754 21 6 -0.000000041 0.000000241 -0.000000051 22 6 0.000000021 -0.000000254 -0.000000370 23 6 0.000000040 -0.000000836 -0.000000805 24 6 0.000000142 -0.000001106 -0.000000347 25 6 0.000000173 -0.000001697 -0.000000073 26 6 0.000000269 -0.000002143 -0.000000394 27 6 0.000000287 -0.000002742 -0.000000143 28 6 0.000000355 -0.000002884 0.000000449 29 6 0.000000313 -0.000002415 0.000000828 30 6 0.000000183 -0.000001904 0.000000525 31 6 0.000000423 -0.000003426 0.000000700 32 1 -0.000000381 0.000002981 -0.000001000 33 1 -0.000000205 0.000001970 0.000000351 34 1 -0.000000143 0.000001063 -0.000000452 35 1 -0.000000064 0.000001172 0.000001488 36 1 0.000000021 0.000000046 0.000000260 37 1 0.000000050 -0.000001102 -0.000001251 38 1 0.000000186 -0.000002066 -0.000000867 39 1 0.000000325 -0.000003062 -0.000000398 40 1 0.000000337 -0.000002529 0.000001286 41 1 0.000000204 -0.000001510 0.000000829 42 1 -0.000000076 0.000000915 0.000000080 43 1 -0.000000142 0.000000856 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003924 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000030 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 241 DE= 1.18D-11 DEPred=-1.73D-11 R=-6.82D-01 Trust test=-6.82D-01 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-9.11785594D-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: 0.83137 0.16863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 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D109 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.332664D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618144 5.312580 7.284437 2 9 0 -1.113998 7.942137 3.832645 3 9 0 3.890599 9.618379 3.870326 4 8 0 3.106222 5.627727 4.901538 5 1 0 3.255431 5.388009 3.965257 6 7 0 5.272904 7.439834 0.955616 7 7 0 4.363228 6.039340 2.465088 8 7 0 4.956398 7.080644 3.087582 9 7 0 2.048755 7.544104 8.478211 10 7 0 -0.372962 9.400908 15.457644 11 6 0 4.576185 6.301043 1.187991 12 6 0 5.490160 7.904703 2.173827 13 6 0 4.935431 7.172733 4.539292 14 6 0 3.532502 6.929897 5.061228 15 6 0 2.417089 8.010125 4.922029 16 6 0 1.059375 7.519470 4.584778 17 6 0 0.115835 8.375084 4.148271 18 6 0 0.349409 9.805993 4.257577 19 6 0 1.638414 10.186032 4.202729 20 6 0 2.662353 9.349264 4.360362 21 6 0 3.065477 7.582000 6.293761 22 6 0 2.282578 6.923114 7.359870 23 6 0 0.985128 5.532047 8.862346 24 6 0 1.313426 6.768394 9.347574 25 6 0 0.950697 7.317982 10.667572 26 6 0 0.329374 6.523591 11.640423 27 6 0 -0.014657 7.054608 12.873217 28 6 0 0.265953 8.398122 13.149929 29 6 0 0.891173 9.200917 12.189851 30 6 0 1.229494 8.659367 10.958740 31 6 0 -0.087961 8.953652 14.428285 32 1 0 4.216032 5.648232 0.406185 33 1 0 6.011155 8.812945 2.439975 34 1 0 0.827467 6.468515 4.705290 35 1 0 -0.477377 10.443508 4.565434 36 1 0 3.693281 8.374085 6.689694 37 1 0 0.411247 4.748230 9.334518 38 1 0 0.117390 5.478751 11.441334 39 1 0 -0.494722 6.436555 13.623390 40 1 0 1.106711 10.240156 12.411391 41 1 0 1.713399 9.271418 10.207045 42 1 0 5.320195 8.149254 4.822487 43 1 0 5.578067 6.392553 4.956260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127772 0.000000 3 F 5.946436 5.277992 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701804 5.062911 4.278841 0.977932 0.000000 6 N 7.611600 7.022971 3.892603 4.852684 4.163907 7 N 5.593727 5.957420 3.873963 2.772324 1.975336 8 N 5.646554 6.176326 2.861592 2.970615 2.555116 9 N 2.567143 5.634068 5.378439 4.193247 5.145053 10 N 9.353088 11.739581 12.348732 11.737674 12.702109 11 C 6.847898 6.485797 4.320841 4.050256 3.207994 12 C 6.915920 6.809405 2.893681 4.278807 3.812740 13 C 4.690456 6.138968 2.742330 2.421625 2.517371 14 C 3.350095 4.911620 2.962164 1.379442 1.911894 15 C 3.673695 3.695939 2.421526 2.480150 2.914399 16 C 3.531394 2.338355 3.596066 2.805104 3.122434 17 C 4.633724 1.341475 3.983952 4.130109 4.337416 18 C 5.564380 2.407507 3.567238 5.047039 5.296130 19 C 5.766096 3.570406 2.346286 4.839518 5.068743 20 C 5.092681 4.064397 1.349499 3.786783 4.024847 21 C 2.868184 4.863621 3.271193 2.399818 3.204935 22 C 1.743842 5.001646 4.693304 2.898243 3.850505 23 C 1.714255 5.959258 7.075318 4.494017 5.399676 24 C 2.543381 6.138771 6.690626 4.927725 5.886101 25 C 3.989076 7.167201 7.754831 6.383603 7.345585 26 C 4.701287 8.065793 9.090349 7.343435 8.292137 27 C 6.077431 9.150312 10.142780 8.678914 9.634458 28 C 6.764096 9.429951 10.036838 9.153041 10.117112 29 C 6.301646 8.686089 8.853549 8.413895 9.368667 30 C 4.985232 7.535755 7.631959 7.028701 7.982168 31 C 8.197729 10.693153 11.302269 10.584114 11.548465 32 H 7.360166 6.738832 5.279038 4.630368 3.695601 33 H 7.417540 7.312020 2.681676 4.964226 4.653030 34 H 2.934851 2.588892 4.472313 2.436835 2.758650 35 H 6.173379 2.683119 4.499247 6.012229 6.312855 36 H 3.746028 5.608854 3.088047 3.329357 4.065824 37 H 2.444980 6.542021 8.104421 5.261912 6.109637 38 H 4.422632 8.091770 9.417738 7.191957 8.108469 39 H 6.775681 9.925168 11.156939 9.470570 10.413579 40 H 7.129392 9.154634 9.004800 9.037169 9.974844 41 H 4.921699 7.098884 6.709291 6.585199 7.511235 42 H 5.273812 6.513182 2.260240 3.356489 3.552825 43 H 4.718870 6.960421 3.799046 2.588043 2.717689 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185075 6.616551 6.142317 0.000000 10 N 15.685358 14.231590 13.667631 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815396 15.418373 12 C 1.321871 2.198724 1.341240 7.191562 14.597077 13 C 3.609427 2.431936 1.454778 4.897540 12.343186 14 C 4.488328 2.867602 2.438336 3.775517 11.377347 15 C 4.920705 3.702432 3.267601 3.605451 10.987168 16 C 5.561564 4.195154 4.197731 4.017250 11.127022 17 C 6.137027 5.131194 5.121688 4.814051 11.366317 18 C 6.382982 5.788906 5.479120 5.081109 11.230646 19 C 5.594181 5.257286 4.679316 5.042609 11.460156 20 C 4.696084 4.176199 3.468321 4.537817 11.505020 21 C 5.778299 4.326972 3.755864 2.409768 9.955303 22 C 7.086856 5.391572 5.042477 1.300380 8.874982 23 C 9.194621 7.252159 7.177536 2.308080 7.765981 24 C 9.303401 7.563162 7.249568 1.377761 6.863454 25 C 10.631012 8.975580 8.576608 2.459708 5.388456 26 C 11.808603 10.034603 9.740162 3.741297 4.831502 27 C 13.043616 11.336922 10.975915 4.879893 3.508956 28 C 13.217002 11.684063 11.179751 5.072739 2.596025 29 C 12.186428 10.799154 10.191805 4.226263 3.509489 30 C 10.858127 9.424805 8.850836 2.840427 4.833000 31 C 14.578866 13.092913 12.552499 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570241 16.176770 33 H 2.152619 3.226325 2.129031 7.332862 14.510767 34 H 5.896222 4.207648 4.476578 4.108938 11.209509 35 H 7.424189 6.873107 6.558872 5.486138 10.942494 36 H 6.020605 4.873105 4.030343 2.567514 9.719344 37 H 10.054176 8.029582 8.069867 3.351359 7.730141 38 H 11.848015 9.945571 9.786073 4.095845 5.635114 39 H 13.955091 12.176418 11.879932 5.845409 3.488081 40 H 12.507348 11.277441 10.570525 4.860663 3.489044 41 H 10.080364 8.798058 8.124241 2.466769 5.651412 42 H 3.931693 3.305276 2.069824 4.942959 12.127871 43 H 4.146695 2.794017 2.086120 5.117250 12.439615 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060381 3.622121 1.516442 0.000000 15 C 4.639579 4.124014 2.681372 1.558979 0.000000 16 C 5.038916 5.058947 3.891799 2.586688 1.482521 17 C 5.741047 5.744829 4.982675 3.820428 2.455131 18 C 6.290681 5.863808 5.295754 4.364615 2.818144 19 C 5.728200 4.914962 4.479237 3.863548 2.420392 20 C 4.797744 3.855410 3.152172 2.664904 1.472724 21 C 5.476493 4.791355 2.596611 1.470540 1.576498 22 C 6.613599 6.176338 3.880155 2.616507 2.672593 23 C 8.507806 8.406015 6.081573 4.784516 4.870060 24 C 8.800159 8.378482 6.033406 4.829404 4.727094 25 C 10.200038 9.648558 7.311294 6.184449 5.969978 26 C 11.284426 10.870034 8.489006 7.328774 7.190631 27 C 12.577289 12.062447 9.693897 8.580505 8.369456 28 C 12.886574 12.165961 9.871609 8.846079 8.513300 29 C 11.959494 11.097369 8.888229 7.934193 7.521146 30 C 10.593846 9.792727 7.559984 6.563197 6.186581 31 C 14.286216 13.505090 11.233803 10.244271 9.875952 32 H 1.080321 3.136817 4.463654 4.876403 5.404404 33 H 3.152182 1.080358 2.873083 4.069467 4.440993 34 H 5.143182 5.496513 4.171192 2.767089 2.224958 35 H 7.355653 6.912078 6.324329 5.354475 3.798217 36 H 5.945230 4.882843 2.758698 2.182529 2.210378 37 H 9.280293 9.329211 7.024290 5.723889 5.842382 38 H 11.211069 10.983560 8.586110 7.380689 7.361916 39 H 13.430249 13.002567 10.608928 9.474836 9.309589 40 H 12.390261 11.378782 9.275674 8.418264 7.923425 41 H 9.917763 8.981338 6.849044 5.938964 5.478818 42 H 4.144755 2.665351 1.087123 2.177080 2.908142 43 H 3.900256 3.168006 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732626 4.058228 3.631791 2.650238 22 C 3.090793 4.137313 4.655357 4.585751 3.876529 23 C 4.717303 5.573243 6.314637 6.618034 6.136129 24 C 4.828341 5.572112 6.005364 6.185086 5.775186 25 C 6.087100 6.657007 6.902157 7.105832 6.843739 26 C 7.162877 7.720491 8.079665 8.393233 8.150246 27 C 8.370654 8.825269 9.051625 9.365672 9.214148 28 C 8.646580 9.002939 9.003498 9.226736 9.159906 29 C 7.790551 8.120970 7.973744 8.082260 8.028697 30 C 6.477321 6.906775 6.855281 6.938415 6.787314 31 C 10.013385 10.298299 10.215727 10.443233 10.444319 32 H 5.561174 6.184703 6.860829 6.453641 5.634454 33 H 5.549178 6.153437 6.028697 4.910553 3.897435 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375731 3.700084 2.727558 37 H 5.537136 6.335496 7.166598 7.576997 7.139973 38 H 7.215554 7.847134 8.389590 8.767520 8.461552 39 H 9.234956 9.690642 9.989200 10.361355 10.210518 40 H 8.286147 8.528744 8.200407 8.226042 8.248198 41 H 5.925112 6.329642 6.127186 6.074039 5.923705 42 H 4.313667 5.252707 5.269973 4.253008 2.952577 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098631 4.722051 3.021736 2.507079 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207203 4.267448 2.792431 29 C 6.489404 5.518433 4.953960 3.764837 2.422049 30 C 5.127727 4.132242 3.772892 2.485695 1.400650 31 C 8.831539 7.726903 6.621071 5.705511 4.230507 32 H 6.302919 7.329210 9.053115 9.467224 10.897089 33 H 5.004389 6.455936 8.790454 8.600219 9.774277 34 H 2.961719 3.061177 4.264146 4.677273 6.023752 35 H 4.871053 5.274410 6.687662 6.291447 7.003170 36 H 1.085495 2.131791 4.486835 3.912324 4.945769 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293837 4.840720 2.721579 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951831 6.156565 5.897185 4.634957 3.406515 41 H 4.471694 3.734288 4.039987 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199789 7.344967 43 H 3.084930 4.113281 6.090407 6.132866 7.408647 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919752 13.240224 13.622336 12.748766 11.372896 33 H 11.053146 12.175988 12.160696 11.019293 9.770221 34 H 6.953216 8.232115 8.680473 7.967981 6.638305 35 H 8.128473 8.984320 8.856054 7.845298 6.853534 36 H 6.264976 7.329787 7.313124 6.227936 4.937245 37 H 2.911324 4.245370 5.282062 5.311278 4.313307 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604379 9.719730 9.744413 8.660270 7.392405 43 H 8.499646 9.715713 9.968804 9.065247 7.751019 31 32 33 34 35 31 C 0.000000 32 H 15.035606 0.000000 33 H 13.451341 4.168234 0.000000 34 H 10.077229 5.535119 6.123612 0.000000 35 H 9.982342 7.894436 7.019783 4.186019 0.000000 36 H 8.632466 6.869209 4.860581 3.972650 5.117555 37 H 6.624291 9.746873 9.768091 4.956044 7.481311 38 H 4.586826 11.772940 11.264004 6.845300 8.501797 39 H 2.673777 14.053724 13.154559 9.015637 9.904672 40 H 2.673985 13.224168 11.203554 8.584127 8.006855 41 H 4.600515 10.744651 8.888660 6.237825 6.164501 42 H 11.052898 5.194036 2.567932 4.798252 6.240314 43 H 11.330593 4.807530 3.518175 4.757831 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614230 2.249152 0.000000 39 H 8.328837 4.697408 2.460373 0.000000 40 H 6.550601 6.333408 4.958905 4.301268 0.000000 41 H 4.134840 4.787080 4.295933 4.958191 2.483075 42 H 2.486737 7.484862 8.832321 10.686556 8.928425 43 H 3.237851 6.969144 8.527028 10.582997 9.506631 41 42 43 41 H 0.000000 42 H 6.577362 0.000000 43 H 7.127009 1.780559 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): 0.3272173 0.0637437 0.0618389 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 2865.8978111833 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 974. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2341 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 974. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2494 1723. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 2 cycles NFock= 2 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 -0.000000040 -0.000000200 -0.000001086 2 9 -0.000000272 0.000001469 0.000000288 3 9 -0.000000217 0.000001371 0.000000926 4 8 -0.000000128 0.000000893 -0.000000956 5 1 -0.000000194 0.000001325 -0.000001091 6 7 -0.000000370 0.000002711 -0.000000172 7 7 -0.000000189 0.000001895 -0.000000847 8 7 -0.000000222 0.000001749 -0.000000372 9 7 0.000000056 -0.000000825 0.000000116 10 7 0.000000493 -0.000003910 0.000000997 11 6 -0.000000268 0.000002644 -0.000000735 12 6 -0.000000271 0.000002176 -0.000000110 13 6 -0.000000144 0.000001037 -0.000000276 14 6 -0.000000145 0.000000904 -0.000000356 15 6 -0.000000194 0.000001006 0.000000097 16 6 -0.000000012 0.000001071 0.000000088 17 6 -0.000000029 0.000001242 0.000000521 18 6 -0.000000107 0.000001336 0.000001099 19 6 0.000000092 0.000001244 0.000001246 20 6 -0.000000072 0.000001129 0.000000732 21 6 -0.000000001 0.000000258 -0.000000058 22 6 0.000000012 -0.000000176 -0.000000362 23 6 0.000000064 -0.000000807 -0.000000820 24 6 0.000000101 -0.000001009 -0.000000316 25 6 0.000000196 -0.000001729 -0.000000084 26 6 0.000000251 -0.000002086 -0.000000539 27 6 0.000000247 -0.000002873 -0.000000177 28 6 0.000000353 -0.000002857 0.000000452 29 6 0.000000404 -0.000002356 0.000000706 30 6 0.000000237 -0.000002011 0.000000514 31 6 0.000000368 -0.000003390 0.000000869 32 1 -0.000000350 0.000002962 -0.000000992 33 1 -0.000000238 0.000002001 0.000000374 34 1 -0.000000145 0.000001093 -0.000000461 35 1 -0.000000112 0.000001179 0.000001466 36 1 -0.000000011 0.000000058 0.000000279 37 1 0.000000059 -0.000001102 -0.000001241 38 1 0.000000153 -0.000002041 -0.000000864 39 1 0.000000283 -0.000003054 -0.000000374 40 1 0.000000363 -0.000002523 0.000001324 41 1 0.000000214 -0.000001524 0.000000844 42 1 -0.000000097 0.000000897 0.000000086 43 1 -0.000000115 0.000000824 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003910 RMS 0.000001147 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 0.000000061 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 242 DE= -3.64D-12 DEPred=-1.33D-12 R= 2.73D+00 Trust test= 2.73D+00 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-8.97895009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.20295 0.79705 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 0.00000 3.29538 R2 3.23947 0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 0.00000 -0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 0.00000 -0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 0.00000 -0.00000 0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 0.00000 -0.00000 0.00000 -0.00000 2.74913 R13 2.45736 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0.01647 -0.00000 -0.00000 -0.00000 -0.00000 0.01647 D91 0.00695 0.00000 -0.00000 0.00000 -0.00000 0.00695 D92 -3.12607 -0.00000 -0.00000 0.00000 -0.00000 -3.12607 D93 3.13518 0.00000 -0.00000 0.00000 0.00000 3.13518 D94 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D95 -0.00548 0.00000 0.00000 0.00000 0.00000 -0.00548 D96 3.13748 -0.00000 0.00000 -0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 -0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 0.00000 -0.00000 0.00000 -3.14099 D99 3.12956 -0.00000 0.00000 -0.00000 0.00000 3.12956 D100 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.14059 0.00000 -0.00000 0.00000 0.00000 -3.14059 D103 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 0.00000 -0.00000 -3.14014 D107 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D108 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 -0.00000 0.00000 -0.00000 0.00000 0.00068 D110 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D111 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 0.00000 -0.00000 0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.360832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618132 5.312586 7.284432 2 9 0 -1.113999 7.942132 3.832630 3 9 0 3.890596 9.618382 3.870327 4 8 0 3.106221 5.627730 4.901539 5 1 0 3.255437 5.388008 3.965260 6 7 0 5.272906 7.439831 0.955619 7 7 0 4.363243 6.039332 2.465095 8 7 0 4.956400 7.080645 3.087587 9 7 0 2.048751 7.544106 8.478211 10 7 0 -0.372945 9.400901 15.457654 11 6 0 4.576199 6.301033 1.187997 12 6 0 5.490155 7.904707 2.173829 13 6 0 4.935429 7.172737 4.539296 14 6 0 3.532499 6.929900 5.061229 15 6 0 2.417085 8.010127 4.922025 16 6 0 1.059373 7.519469 4.584772 17 6 0 0.115833 8.375082 4.148260 18 6 0 0.349405 9.805991 4.257564 19 6 0 1.638410 10.186032 4.202720 20 6 0 2.662348 9.349265 4.360358 21 6 0 3.065471 7.582004 6.293759 22 6 0 2.282571 6.923118 7.359868 23 6 0 0.985119 5.532052 8.862342 24 6 0 1.313421 6.768397 9.347573 25 6 0 0.950696 7.317983 10.667573 26 6 0 0.329368 6.523592 11.640422 27 6 0 -0.014659 7.054608 12.873218 28 6 0 0.265961 8.398118 13.149934 29 6 0 0.891186 9.200912 12.189859 30 6 0 1.229502 8.659365 10.958745 31 6 0 -0.087947 8.953646 14.428293 32 1 0 4.216054 5.648217 0.406192 33 1 0 6.011139 8.812955 2.439976 34 1 0 0.827466 6.468514 4.705284 35 1 0 -0.477383 10.443505 4.565416 36 1 0 3.693272 8.374091 6.689693 37 1 0 0.411237 4.748235 9.334515 38 1 0 0.117376 5.478755 11.441329 39 1 0 -0.494727 6.436555 13.623389 40 1 0 1.106731 10.240149 12.411402 41 1 0 1.713411 9.271415 10.207053 42 1 0 5.320191 8.149259 4.822490 43 1 0 5.578065 6.392560 4.956268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127767 0.000000 3 F 5.946435 5.277992 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701805 5.062915 4.278843 0.977932 0.000000 6 N 7.611597 7.022965 3.892606 4.852682 4.163904 7 N 5.593729 5.957430 3.873973 2.772324 1.975336 8 N 5.646555 6.176325 2.861596 2.970614 2.555114 9 N 2.567143 5.634078 5.378439 4.193247 5.145054 10 N 9.353089 11.739607 12.348734 11.737673 12.702110 11 C 6.847898 6.485802 4.320850 4.050255 3.207992 12 C 6.915917 6.809396 2.893679 4.278804 3.812736 13 C 4.690458 6.138967 2.742329 2.421625 2.517369 14 C 3.350095 4.911620 2.962164 1.379442 1.911895 15 C 3.673693 3.695939 2.421526 2.480150 2.914402 16 C 3.531390 2.338356 3.596066 2.805104 3.122438 17 C 4.633720 1.341475 3.983952 4.130108 4.337420 18 C 5.564377 2.407507 3.567238 5.047039 5.296134 19 C 5.766094 3.570407 2.346286 4.839518 5.068747 20 C 5.092679 4.064397 1.349499 3.786783 4.024850 21 C 2.868184 4.863622 3.271191 2.399817 3.204936 22 C 1.743842 5.001648 4.693303 2.898243 3.850506 23 C 1.714255 5.959261 7.075317 4.494017 5.399677 24 C 2.543381 6.138781 6.690625 4.927725 5.886102 25 C 3.989076 7.167215 7.754831 6.383603 7.345586 26 C 4.701287 8.065803 9.090349 7.343434 8.292138 27 C 6.077431 9.150327 10.142780 8.678913 9.634459 28 C 6.764096 9.429972 10.036839 9.153040 10.117113 29 C 6.301646 8.686114 8.853550 8.413894 9.368668 30 C 4.985232 7.535778 7.631960 7.028700 7.982169 31 C 8.197730 10.693176 11.302271 10.584114 11.548465 32 H 7.360165 6.738842 5.279050 4.630367 3.695600 33 H 7.417537 7.312004 2.681663 4.964222 4.653026 34 H 2.934848 2.588892 4.472314 2.436834 2.758654 35 H 6.173376 2.683119 4.499247 6.012229 6.312859 36 H 3.746029 5.608855 3.088045 3.329357 4.065824 37 H 2.444980 6.542023 8.104420 5.261912 6.109638 38 H 4.422632 8.091775 9.417737 7.191956 8.108469 39 H 6.775681 9.925181 11.156939 9.470569 10.413579 40 H 7.129392 9.154663 9.004802 9.037168 9.974845 41 H 4.921699 7.098909 6.709293 6.585198 7.511237 42 H 5.273814 6.513181 2.260238 3.356489 3.552824 43 H 4.718873 6.960421 3.799046 2.588044 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616553 6.142316 0.000000 10 N 15.685357 14.231592 13.667629 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815397 15.418376 12 C 1.321871 2.198724 1.341240 7.191559 14.597073 13 C 3.609427 2.431936 1.454778 4.897538 12.343180 14 C 4.488326 2.867605 2.438336 3.775516 11.377346 15 C 4.920703 3.702440 3.267602 3.605454 10.987174 16 C 5.561560 4.195163 4.197732 4.017256 11.127035 17 C 6.137022 5.131204 5.121688 4.814060 11.366337 18 C 6.382978 5.788916 5.479121 5.081118 11.230668 19 C 5.594179 5.257297 4.679318 5.042615 11.460171 20 C 4.696083 4.176209 3.468322 4.537820 11.505027 21 C 5.778297 4.326976 3.755864 2.409768 9.955303 22 C 7.086854 5.391575 5.042476 1.300380 8.874982 23 C 9.194618 7.252160 7.177536 2.308080 7.765982 24 C 9.303399 7.563164 7.249567 1.377761 6.863454 25 C 10.631010 8.975582 8.576607 2.459708 5.388456 26 C 11.808602 10.034604 9.740161 3.741298 4.831502 27 C 13.043615 11.336923 10.975914 4.879893 3.508956 28 C 13.217001 11.684065 11.179749 5.072739 2.596025 29 C 12.186427 10.799157 10.191803 4.226262 3.509489 30 C 10.858126 9.424808 8.850834 2.840427 4.833000 31 C 14.578865 13.092915 12.552497 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570244 16.176776 33 H 2.152620 3.226325 2.129031 7.332856 14.510760 34 H 5.896217 4.207655 4.476578 4.108943 11.209520 35 H 7.424184 6.873118 6.558873 5.486149 10.942522 36 H 6.020605 4.873108 4.030343 2.567512 9.719342 37 H 10.054173 8.029584 8.069867 3.351358 7.730141 38 H 11.848013 9.945572 9.786073 4.095846 5.635114 39 H 13.955090 12.176419 11.879931 5.845409 3.488081 40 H 12.507348 11.277445 10.570523 4.860663 3.489044 41 H 10.080363 8.798061 8.124239 2.466768 5.651412 42 H 3.931693 3.305277 2.069824 4.942957 12.127865 43 H 4.146696 2.794012 2.086120 5.117245 12.439604 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060382 3.622118 1.516442 0.000000 15 C 4.639583 4.124009 2.681372 1.558979 0.000000 16 C 5.038921 5.058941 3.891799 2.586688 1.482521 17 C 5.741053 5.744821 4.982674 3.820428 2.455131 18 C 6.290688 5.863799 5.295754 4.364615 2.818145 19 C 5.728208 4.914955 4.479237 3.863549 2.420392 20 C 4.797751 3.855405 3.152172 2.664904 1.472724 21 C 5.476494 4.791352 2.596610 1.470540 1.576498 22 C 6.613600 6.176335 3.880154 2.616507 2.672594 23 C 8.507806 8.406013 6.081573 4.784516 4.870060 24 C 8.800161 8.378479 6.033404 4.829404 4.727097 25 C 10.200040 9.648555 7.311291 6.184449 5.969981 26 C 11.284427 10.870031 8.489004 7.328774 7.190633 27 C 12.577290 12.062444 9.693894 8.580504 8.369460 28 C 12.886576 12.165958 9.871605 8.846078 8.513305 29 C 11.959497 11.097365 8.888223 7.934192 7.521153 30 C 10.593848 9.792723 7.559980 6.563196 6.186587 31 C 14.286218 13.505087 11.233798 10.244270 9.875958 32 H 1.080321 3.136817 4.463654 4.876405 5.404411 33 H 3.152183 1.080358 2.873084 4.069462 4.440982 34 H 5.143185 5.496507 4.171192 2.767089 2.224958 35 H 7.355659 6.912069 6.324329 5.354476 3.798217 36 H 5.945232 4.882841 2.758698 2.182529 2.210378 37 H 9.280293 9.329209 7.024290 5.723889 5.842382 38 H 11.211068 10.983558 8.586109 7.380689 7.361917 39 H 13.430250 13.002565 10.608926 9.474836 9.309592 40 H 12.390264 11.378778 9.275667 8.418263 7.923433 41 H 9.917766 8.981334 6.849038 5.938963 5.478825 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900253 3.168009 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636091 3.732627 4.058229 3.631792 2.650238 22 C 3.090794 4.137316 4.655360 4.585753 3.876530 23 C 4.717304 5.573245 6.314639 6.618036 6.136129 24 C 4.828346 5.572119 6.005372 6.185091 5.775188 25 C 6.087107 6.657019 6.902170 7.105841 6.843743 26 C 7.162882 7.720499 8.079674 8.393239 8.150249 27 C 8.370662 8.825280 9.051637 9.365681 9.214152 28 C 8.646591 9.002956 9.003517 9.226748 9.159913 29 C 7.790564 8.120990 7.973766 8.082276 8.028705 30 C 6.477333 6.906793 6.855301 6.938429 6.787321 31 C 10.013397 10.298318 10.215747 10.443247 10.444326 32 H 5.561182 6.184713 6.860840 6.453654 5.634465 33 H 5.549166 6.153421 6.028680 4.910537 3.897422 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700084 2.727557 37 H 5.537136 6.335497 7.166599 7.576998 7.139973 38 H 7.215556 7.847138 8.389594 8.767523 8.461553 39 H 9.234962 9.690652 9.989210 10.361363 10.210521 40 H 8.286162 8.528768 8.200433 8.226060 8.248207 41 H 5.925127 6.329664 6.127210 6.074056 5.923713 42 H 4.313666 5.252706 5.269973 4.253007 2.952576 43 H 4.671885 5.866792 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098631 4.722051 3.021736 2.507079 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127727 4.132242 3.772892 2.485694 1.400650 31 C 8.831539 7.726903 6.621071 5.705511 4.230507 32 H 6.302922 7.329212 9.053116 9.467227 10.897092 33 H 5.004383 6.455931 8.790449 8.600214 9.774271 34 H 2.961719 3.061179 4.264147 4.677279 6.023759 35 H 4.871055 5.274413 6.687665 6.291457 7.003186 36 H 1.085495 2.131791 4.486834 3.912323 4.945767 37 H 4.931673 3.482992 1.080118 2.212501 2.944769 38 H 6.293838 4.840721 2.721579 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951831 6.156564 5.897185 4.634957 3.406515 41 H 4.471694 3.734287 4.039987 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199787 7.344964 43 H 3.084930 4.113280 6.090406 6.132863 7.408641 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415874 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722907 32 H 11.919754 13.240227 13.622340 12.748772 11.372902 33 H 11.053141 12.175983 12.160689 11.019285 9.770214 34 H 6.953221 8.232122 8.680483 7.967994 6.638316 35 H 8.128485 8.984337 8.856078 7.845326 6.853559 36 H 6.264975 7.329786 7.313122 6.227932 4.937241 37 H 2.911324 4.245370 5.282062 5.311278 4.313307 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604377 9.719727 9.744408 8.660264 7.392400 43 H 8.499642 9.715707 9.968796 9.065237 7.751009 31 32 33 34 35 31 C 0.000000 32 H 15.035611 0.000000 33 H 13.451334 4.168234 0.000000 34 H 10.077240 5.535125 6.123601 0.000000 35 H 9.982368 7.894447 7.019766 4.186019 0.000000 36 H 8.632464 6.869212 4.860577 3.972650 5.117557 37 H 6.624292 9.746874 9.768087 4.956045 7.481313 38 H 4.586826 11.772941 11.264000 6.845302 8.501803 39 H 2.673777 14.053726 13.154554 9.015642 9.904686 40 H 2.673985 13.224175 11.203546 8.584141 8.006888 41 H 4.600515 10.744658 8.888652 6.237838 6.164531 42 H 11.052893 5.194037 2.567932 4.798252 6.240314 43 H 11.330583 4.807526 3.518180 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614230 2.249151 0.000000 39 H 8.328836 4.697407 2.460373 0.000000 40 H 6.550597 6.333409 4.958905 4.301268 0.000000 41 H 4.134835 4.787081 4.295933 4.958191 2.483075 42 H 2.486737 7.484862 8.832322 10.686554 8.928418 43 H 3.237850 6.969144 8.527027 10.582992 9.506619 41 42 43 41 H 0.000000 42 H 6.577356 0.000000 43 H 7.126998 1.780559 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): 0.3272169 0.0637437 0.0618389 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 2865.8974729766 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1366. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2106 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1366. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2279 1518. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 -0.000000016 -0.000000113 -0.000000989 2 9 -0.000000073 0.000001503 0.000000359 3 9 -0.000000067 0.000001368 0.000000841 4 8 -0.000000139 0.000000857 -0.000000946 5 1 -0.000000220 0.000001355 -0.000001075 6 7 -0.000000303 0.000002682 -0.000000301 7 7 -0.000000254 0.000002087 -0.000000761 8 7 -0.000000236 0.000001660 -0.000000448 9 7 0.000000161 -0.000000658 -0.000000101 10 7 0.000000487 -0.000003936 0.000000943 11 6 -0.000000322 0.000002634 -0.000000763 12 6 -0.000000240 0.000002109 0.000000100 13 6 -0.000000110 0.000001044 -0.000000354 14 6 -0.000000066 0.000000868 -0.000000368 15 6 -0.000000098 0.000000870 0.000000227 16 6 -0.000000187 0.000001107 -0.000000017 17 6 -0.000000157 0.000001471 0.000000422 18 6 -0.000000122 0.000001210 0.000001160 19 6 -0.000000255 0.000001246 0.000001243 20 6 -0.000000000 0.000001214 0.000000780 21 6 -0.000000039 0.000000238 0.000000028 22 6 -0.000000032 -0.000000231 -0.000000327 23 6 0.000000040 -0.000000990 -0.000000903 24 6 0.000000099 -0.000001163 -0.000000426 25 6 0.000000185 -0.000001700 -0.000000038 26 6 0.000000161 -0.000002219 -0.000000273 27 6 0.000000319 -0.000002643 -0.000000116 28 6 0.000000337 -0.000002877 0.000000460 29 6 0.000000249 -0.000002458 0.000000909 30 6 0.000000248 -0.000001751 0.000000567 31 6 0.000000431 -0.000003449 0.000000694 32 1 -0.000000379 0.000002973 -0.000001011 33 1 -0.000000193 0.000001995 0.000000358 34 1 -0.000000139 0.000001023 -0.000000444 35 1 -0.000000001 0.000001122 0.000001445 36 1 0.000000015 0.000000081 0.000000264 37 1 0.000000063 -0.000001086 -0.000001238 38 1 0.000000197 -0.000002071 -0.000000890 39 1 0.000000333 -0.000003056 -0.000000423 40 1 0.000000340 -0.000002549 0.000001268 41 1 0.000000213 -0.000001516 0.000000781 42 1 -0.000000088 0.000000906 0.000000091 43 1 -0.000000139 0.000000845 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003936 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000029 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 243 DE= -2.91D-11 DEPred=-1.36D-11 R= 2.14D+00 Trust test= 2.14D+00 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-8.09782610D-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: 0.87160 0.12840 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 -0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 -0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 -0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 -0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 -0.00000 -0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 -0.00000 -0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 -0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.86566 0.00000 -0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 0.00000 -0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 -0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 -0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 -0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 -0.00000 -0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.370816D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618139 5.312582 7.284435 2 9 0 -1.113998 7.942133 3.832637 3 9 0 3.890597 9.618381 3.870328 4 8 0 3.106223 5.627728 4.901539 5 1 0 3.255435 5.388008 3.965258 6 7 0 5.272904 7.439835 0.955617 7 7 0 4.363236 6.039337 2.465091 8 7 0 4.956399 7.080645 3.087584 9 7 0 2.048753 7.544104 8.478211 10 7 0 -0.372952 9.400906 15.457649 11 6 0 4.576192 6.301039 1.187994 12 6 0 5.490157 7.904706 2.173828 13 6 0 4.935430 7.172735 4.539293 14 6 0 3.532501 6.929898 5.061229 15 6 0 2.417088 8.010125 4.922027 16 6 0 1.059374 7.519468 4.584775 17 6 0 0.115834 8.375082 4.148265 18 6 0 0.349406 9.805990 4.257572 19 6 0 1.638411 10.186031 4.202726 20 6 0 2.662350 9.349264 4.360361 21 6 0 3.065474 7.582001 6.293760 22 6 0 2.282575 6.923115 7.359869 23 6 0 0.985124 5.532049 8.862344 24 6 0 1.313424 6.768395 9.347574 25 6 0 0.950696 7.317982 10.667572 26 6 0 0.329368 6.523592 11.640422 27 6 0 -0.014660 7.054609 12.873216 28 6 0 0.265957 8.398121 13.149931 29 6 0 0.891182 9.200914 12.189855 30 6 0 1.229500 8.659365 10.958743 31 6 0 -0.087953 8.953650 14.428288 32 1 0 4.216044 5.648226 0.406188 33 1 0 6.011145 8.812952 2.439976 34 1 0 0.827467 6.468513 4.705286 35 1 0 -0.477381 10.443505 4.565426 36 1 0 3.693276 8.374087 6.689694 37 1 0 0.411242 4.748232 9.334517 38 1 0 0.117378 5.478755 11.441330 39 1 0 -0.494729 6.436557 13.623388 40 1 0 1.106725 10.240152 12.411397 41 1 0 1.713409 9.271416 10.207050 42 1 0 5.320193 8.149257 4.822489 43 1 0 5.578066 6.392557 4.956264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127770 0.000000 3 F 5.946436 5.277992 0.000000 4 O 2.826995 4.930445 4.195706 0.000000 5 H 3.701805 5.062913 4.278843 0.977932 0.000000 6 N 7.611599 7.022967 3.892605 4.852683 4.163906 7 N 5.593729 5.957425 3.873969 2.772324 1.975337 8 N 5.646555 6.176325 2.861594 2.970615 2.555115 9 N 2.567143 5.634073 5.378438 4.193247 5.145053 10 N 9.353089 11.739594 12.348731 11.737674 12.702109 11 C 6.847899 6.485799 4.320846 4.050256 3.207994 12 C 6.915919 6.809398 2.893679 4.278806 3.812739 13 C 4.690458 6.138967 2.742330 2.421625 2.517370 14 C 3.350095 4.911620 2.962164 1.379442 1.911894 15 C 3.673694 3.695939 2.421526 2.480150 2.914401 16 C 3.531392 2.338355 3.596066 2.805104 3.122436 17 C 4.633722 1.341475 3.983952 4.130109 4.337418 18 C 5.564378 2.407507 3.567238 5.047039 5.296132 19 C 5.766094 3.570406 2.346286 4.839518 5.068745 20 C 5.092680 4.064397 1.349499 3.786784 4.024849 21 C 2.868184 4.863622 3.271192 2.399817 3.204935 22 C 1.743842 5.001647 4.693303 2.898243 3.850506 23 C 1.714255 5.959260 7.075317 4.494017 5.399677 24 C 2.543381 6.138776 6.690625 4.927725 5.886102 25 C 3.989076 7.167208 7.754829 6.383603 7.345586 26 C 4.701287 8.065796 9.090348 7.343435 8.292138 27 C 6.077431 9.150318 10.142779 8.678914 9.634459 28 C 6.764096 9.429962 10.036836 9.153041 10.117113 29 C 6.301646 8.686102 8.853547 8.413894 9.368668 30 C 4.985232 7.535768 7.631958 7.028701 7.982169 31 C 8.197730 10.693165 11.302268 10.584114 11.548465 32 H 7.360166 6.738836 5.279045 4.630368 3.695601 33 H 7.417539 7.312010 2.681668 4.964224 4.653028 34 H 2.934850 2.588892 4.472314 2.436835 2.758652 35 H 6.173377 2.683119 4.499247 6.012229 6.312857 36 H 3.746028 5.608854 3.088045 3.329357 4.065824 37 H 2.444980 6.542022 8.104420 5.261913 6.109638 38 H 4.422632 8.091769 9.417737 7.191958 8.108470 39 H 6.775681 9.925173 11.156938 9.470570 10.413580 40 H 7.129392 9.154651 9.004799 9.037168 9.974844 41 H 4.921699 7.098899 6.709291 6.585198 7.511236 42 H 5.273814 6.513181 2.260239 3.356490 3.552825 43 H 4.718872 6.960420 3.799046 2.588043 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185074 6.616552 6.142317 0.000000 10 N 15.685357 14.231591 13.667629 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815396 15.418374 12 C 1.321871 2.198724 1.341240 7.191560 14.597073 13 C 3.609427 2.431936 1.454778 4.897539 12.343183 14 C 4.488327 2.867603 2.438336 3.775517 11.377346 15 C 4.920704 3.702436 3.267601 3.605452 10.987171 16 C 5.561560 4.195158 4.197731 4.017253 11.127028 17 C 6.137023 5.131199 5.121687 4.814055 11.366327 18 C 6.382979 5.788911 5.479120 5.081112 11.230656 19 C 5.594179 5.257292 4.679317 5.042611 11.460161 20 C 4.696082 4.176204 3.468321 4.537818 11.505022 21 C 5.778298 4.326974 3.755864 2.409768 9.955303 22 C 7.086855 5.391574 5.042477 1.300380 8.874982 23 C 9.194620 7.252160 7.177536 2.308080 7.765982 24 C 9.303399 7.563164 7.249568 1.377761 6.863454 25 C 10.631011 8.975581 8.576608 2.459708 5.388456 26 C 11.808603 10.034605 9.740162 3.741298 4.831502 27 C 13.043615 11.336923 10.975915 4.879893 3.508956 28 C 13.217001 11.684064 11.179750 5.072738 2.596025 29 C 12.186426 10.799156 10.191804 4.226262 3.509488 30 C 10.858125 9.424806 8.850834 2.840426 4.833000 31 C 14.578864 13.092914 12.552498 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570243 16.176773 33 H 2.152619 3.226325 2.129031 7.332858 14.510762 34 H 5.896218 4.207651 4.476578 4.108941 11.209515 35 H 7.424185 6.873113 6.558872 5.486142 10.942506 36 H 6.020605 4.873107 4.030343 2.567513 9.719342 37 H 10.054175 8.029584 8.069868 3.351359 7.730142 38 H 11.848015 9.945573 9.786074 4.095846 5.635114 39 H 13.955090 12.176419 11.879932 5.845409 3.488081 40 H 12.507346 11.277442 10.570523 4.860663 3.489044 41 H 10.080362 8.798059 8.124238 2.466768 5.651412 42 H 3.931693 3.305276 2.069824 4.942958 12.127867 43 H 4.146696 2.794014 2.086120 5.117248 12.439610 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060382 3.622119 1.516442 0.000000 15 C 4.639581 4.124011 2.681372 1.558979 0.000000 16 C 5.038918 5.058943 3.891799 2.586688 1.482521 17 C 5.741049 5.744823 4.982674 3.820428 2.455131 18 C 6.290684 5.863802 5.295754 4.364615 2.818144 19 C 5.728204 4.914958 4.479237 3.863548 2.420392 20 C 4.797747 3.855407 3.152172 2.664904 1.472724 21 C 5.476493 4.791353 2.596611 1.470540 1.576498 22 C 6.613600 6.176336 3.880155 2.616507 2.672594 23 C 8.507806 8.406014 6.081574 4.784516 4.870060 24 C 8.800160 8.378480 6.033405 4.829404 4.727095 25 C 10.200039 9.648556 7.311293 6.184449 5.969979 26 C 11.284427 10.870033 8.489006 7.328774 7.190631 27 C 12.577290 12.062445 9.693896 8.580505 8.369457 28 C 12.886575 12.165959 9.871607 8.846078 8.513302 29 C 11.959495 11.097365 8.888225 7.934192 7.521149 30 C 10.593847 9.792723 7.559981 6.563196 6.186583 31 C 14.286217 13.505087 11.233800 10.244270 9.875954 32 H 1.080321 3.136817 4.463654 4.876404 5.404407 33 H 3.152182 1.080358 2.873083 4.069464 4.440986 34 H 5.143183 5.496509 4.171192 2.767089 2.224958 35 H 7.355656 6.912072 6.324329 5.354476 3.798217 36 H 5.945231 4.882841 2.758698 2.182529 2.210378 37 H 9.280294 9.329210 7.024291 5.723890 5.842382 38 H 11.211070 10.983560 8.586111 7.380690 7.361916 39 H 13.430250 13.002566 10.608928 9.474837 9.309590 40 H 12.390262 11.378778 9.275669 8.418263 7.923429 41 H 9.917764 8.981334 6.849040 5.938963 5.478821 42 H 4.144756 2.665351 1.087123 2.177080 2.908142 43 H 3.900255 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755322 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359846 1.331720 0.000000 21 C 2.636092 3.732627 4.058228 3.631791 2.650238 22 C 3.090793 4.137314 4.655358 4.585751 3.876529 23 C 4.717303 5.573243 6.314637 6.618034 6.136129 24 C 4.828344 5.572115 6.005367 6.185087 5.775186 25 C 6.087103 6.657012 6.902162 7.105835 6.843740 26 C 7.162879 7.720493 8.079667 8.393233 8.150246 27 C 8.370657 8.825273 9.051628 9.365674 9.214148 28 C 8.646586 9.002947 9.003506 9.226740 9.159908 29 C 7.790558 8.120981 7.973754 8.082267 8.028700 30 C 6.477328 6.906785 6.855291 6.938421 6.787316 31 C 10.013391 10.298308 10.215735 10.443238 10.444321 32 H 5.561178 6.184708 6.860835 6.453648 5.634460 33 H 5.549171 6.153428 6.028687 4.910543 3.897427 34 H 1.082964 2.109905 3.401139 3.837986 3.432856 35 H 3.303329 2.191872 1.088475 2.162041 3.331265 36 H 3.478289 4.388274 4.375732 3.700083 2.727557 37 H 5.537136 6.335496 7.166597 7.576997 7.139973 38 H 7.215554 7.847134 8.389588 8.767518 8.461551 39 H 9.234958 9.690645 9.989202 10.361356 10.210518 40 H 8.286155 8.528757 8.200420 8.226050 8.248202 41 H 5.925121 6.329655 6.127199 6.074047 5.923708 42 H 4.313666 5.252707 5.269973 4.253008 2.952577 43 H 4.671885 5.866792 6.283199 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098631 4.722051 3.021736 2.507080 1.401264 27 C 7.283860 5.974243 4.405094 3.778344 2.422013 28 C 7.450532 6.306124 5.207204 4.267448 2.792431 29 C 6.489404 5.518433 4.953961 3.764837 2.422049 30 C 5.127727 4.132242 3.772892 2.485695 1.400650 31 C 8.831539 7.726902 6.621071 5.705511 4.230507 32 H 6.302920 7.329211 9.053117 9.467226 10.897091 33 H 5.004385 6.455933 8.790451 8.600216 9.774273 34 H 2.961720 3.061178 4.264147 4.677276 6.023756 35 H 4.871054 5.274411 6.687662 6.291450 7.003176 36 H 1.085495 2.131791 4.486835 3.912323 4.945768 37 H 4.931673 3.482993 1.080118 2.212501 2.944769 38 H 6.293838 4.840721 2.721579 2.734504 2.162378 39 H 8.228640 6.868902 5.067113 4.654258 3.406319 40 H 6.951830 6.156564 5.897186 4.634958 3.406515 41 H 4.471693 3.734287 4.039987 2.676527 2.147024 42 H 2.751395 4.143531 6.477888 6.199788 7.344966 43 H 3.084930 4.113281 6.090407 6.132865 7.408645 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919754 13.240226 13.622338 12.748769 11.372899 33 H 11.053143 12.175985 12.160691 11.019287 9.770216 34 H 6.953218 8.232118 8.680478 7.967989 6.638312 35 H 8.128476 8.984325 8.856064 7.845311 6.853546 36 H 6.264976 7.329787 7.313123 6.227933 4.937242 37 H 2.911324 4.245370 5.282063 5.311279 4.313308 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393863 2.147683 1.083428 42 H 8.604379 9.719729 9.744410 8.660266 7.392401 43 H 8.499646 9.715712 9.968800 9.065242 7.751013 31 32 33 34 35 31 C 0.000000 32 H 15.035609 0.000000 33 H 13.451336 4.168234 0.000000 34 H 10.077235 5.535122 6.123605 0.000000 35 H 9.982353 7.894442 7.019773 4.186018 0.000000 36 H 8.632464 6.869211 4.860578 3.972650 5.117556 37 H 6.624292 9.746874 9.768089 4.956045 7.481311 38 H 4.586826 11.772941 11.264002 6.845300 8.501796 39 H 2.673777 14.053726 13.154556 9.015639 9.904675 40 H 2.673985 13.224171 11.203547 8.584136 8.006872 41 H 4.600515 10.744654 8.888654 6.237833 6.164517 42 H 11.052895 5.194037 2.567932 4.798252 6.240314 43 H 11.330588 4.807528 3.518178 4.757831 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560006 0.000000 38 H 6.614231 2.249152 0.000000 39 H 8.328837 4.697408 2.460373 0.000000 40 H 6.550598 6.333409 4.958905 4.301268 0.000000 41 H 4.134836 4.787081 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832323 10.686556 8.928420 43 H 3.237851 6.969145 8.527030 10.582997 9.506624 41 42 43 41 H 0.000000 42 H 6.577358 0.000000 43 H 7.127002 1.780559 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): 0.3272171 0.0637437 0.0618389 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 2865.8976650959 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= 0.000006 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2625 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 119. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2135 1818. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 2 cycles NFock= 2 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 -0.000000054 -0.000000107 -0.000001003 2 9 -0.000000014 0.000001509 0.000000359 3 9 -0.000000009 0.000001390 0.000000829 4 8 -0.000000166 0.000000926 -0.000000962 5 1 -0.000000187 0.000001354 -0.000001069 6 7 -0.000000300 0.000002723 -0.000000256 7 7 -0.000000164 0.000002020 -0.000000785 8 7 -0.000000246 0.000001747 -0.000000423 9 7 0.000000169 -0.000000671 -0.000000083 10 7 0.000000511 -0.000003955 0.000000933 11 6 -0.000000306 0.000002541 -0.000000738 12 6 -0.000000311 0.000002138 0.000000059 13 6 -0.000000116 0.000001047 -0.000000402 14 6 -0.000000073 0.000000761 -0.000000348 15 6 -0.000000017 0.000000855 0.000000247 16 6 -0.000000235 0.000001102 -0.000000017 17 6 -0.000000244 0.000001498 0.000000416 18 6 -0.000000056 0.000001162 0.000001129 19 6 -0.000000249 0.000001274 0.000001225 20 6 -0.000000126 0.000001233 0.000000823 21 6 -0.000000051 0.000000261 -0.000000012 22 6 -0.000000023 -0.000000241 -0.000000310 23 6 0.000000041 -0.000000926 -0.000000949 24 6 0.000000093 -0.000001211 -0.000000364 25 6 0.000000183 -0.000001706 -0.000000045 26 6 0.000000157 -0.000002201 -0.000000311 27 6 0.000000309 -0.000002695 -0.000000136 28 6 0.000000360 -0.000002916 0.000000401 29 6 0.000000305 -0.000002440 0.000000841 30 6 0.000000252 -0.000001760 0.000000562 31 6 0.000000377 -0.000003380 0.000000851 32 1 -0.000000358 0.000002961 -0.000001017 33 1 -0.000000229 0.000002007 0.000000359 34 1 -0.000000128 0.000001004 -0.000000438 35 1 -0.000000007 0.000001119 0.000001434 36 1 0.000000010 0.000000091 0.000000278 37 1 0.000000065 -0.000001073 -0.000001226 38 1 0.000000186 -0.000002064 -0.000000899 39 1 0.000000325 -0.000003059 -0.000000410 40 1 0.000000349 -0.000002536 0.000001284 41 1 0.000000209 -0.000001528 0.000000785 42 1 -0.000000098 0.000000909 0.000000110 43 1 -0.000000134 0.000000838 -0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003955 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000048 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 244 DE= 3.27D-11 DEPred=-1.37D-12 R=-2.39D+01 Trust test=-2.39D+01 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.66524806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.04952580D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 0.00000 0.00000 3.29538 R2 3.23947 -0.00000 0.00000 -0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 0.00000 -0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 0.00000 0.00000 2.55018 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60677 -0.00000 0.00000 -0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R8 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R9 2.55194 -0.00000 0.00000 0.00000 0.00000 2.55194 R10 2.49617 0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53458 -0.00000 0.00000 0.00000 0.00000 2.53458 R12 2.74913 -0.00000 0.00000 -0.00000 -0.00000 2.74913 R13 2.45736 -0.00000 0.00000 -0.00000 -0.00000 2.45736 R14 2.60359 0.00000 0.00000 0.00000 0.00000 2.60359 R15 2.18821 -0.00000 0.00000 -0.00000 -0.00000 2.18821 R16 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R19 2.05436 0.00000 0.00000 -0.00000 -0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 -0.00000 0.00000 0.00000 0.00000 2.94604 R22 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R23 2.80156 0.00000 0.00000 0.00000 0.00000 2.80156 R24 2.78305 0.00000 0.00000 -0.00000 -0.00000 2.78305 R25 2.97915 0.00000 0.00000 0.00000 0.00000 2.97915 R26 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R27 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R28 2.74759 -0.00000 0.00000 -0.00000 -0.00000 2.74759 R29 2.54164 -0.00000 0.00000 0.00000 0.00000 2.54164 R30 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 R31 2.51659 0.00000 0.00000 0.00000 0.00000 2.51659 R32 2.79248 -0.00000 0.00000 -0.00000 -0.00000 2.79248 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58539 0.00000 0.00000 0.00000 0.00000 2.58539 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78759 0.00000 0.00000 0.00000 0.00000 2.78759 R37 2.64801 0.00000 0.00000 0.00000 0.00000 2.64801 R38 2.64685 0.00000 0.00000 0.00000 0.00000 2.64685 R39 2.61856 -0.00000 0.00000 -0.00000 -0.00000 2.61856 R40 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R41 2.64585 -0.00000 0.00000 0.00000 0.00000 2.64585 R42 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R43 2.64368 0.00000 0.00000 0.00000 0.00000 2.64368 R44 2.71757 0.00000 0.00000 0.00000 0.00000 2.71757 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 A1 1.55344 0.00000 0.00000 0.00000 0.00000 1.55344 A2 1.87034 -0.00000 0.00000 0.00000 0.00000 1.87034 A3 1.79467 -0.00000 0.00000 0.00000 0.00000 1.79467 A4 1.79475 0.00000 0.00000 0.00000 0.00000 1.79475 A5 1.91189 0.00000 0.00000 -0.00000 -0.00000 1.91189 A6 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09724 A7 2.27402 0.00000 0.00000 0.00000 0.00000 2.27403 A8 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99894 -0.00000 0.00000 -0.00000 -0.00000 1.99894 A10 2.15931 0.00000 0.00000 -0.00000 -0.00000 2.15931 A11 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21673 -0.00000 0.00000 0.00000 0.00000 2.21673 A14 2.14194 0.00000 0.00000 -0.00000 -0.00000 2.14194 A15 1.92480 0.00000 0.00000 -0.00000 -0.00000 1.92480 A16 1.88779 0.00000 0.00000 0.00000 0.00000 1.88779 A17 1.90383 -0.00000 0.00000 -0.00000 -0.00000 1.90382 A18 1.96234 -0.00000 0.00000 -0.00000 -0.00000 1.96234 A19 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A20 1.91090 0.00000 0.00000 -0.00000 -0.00000 1.91090 A21 1.97927 0.00000 0.00000 0.00000 0.00000 1.97927 A22 2.00717 0.00000 0.00000 -0.00000 -0.00000 2.00717 A23 2.00148 0.00000 0.00000 0.00000 0.00000 2.00148 A24 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A25 2.10747 -0.00000 0.00000 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0.00000 0.00000 2.10061 A63 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A64 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A65 2.10262 -0.00000 0.00000 -0.00000 -0.00000 2.10262 A66 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A67 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A68 2.09098 -0.00000 0.00000 -0.00000 -0.00000 2.09098 A69 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A70 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A71 2.09284 0.00000 0.00000 -0.00000 -0.00000 2.09284 A72 2.10270 -0.00000 0.00000 0.00000 0.00000 2.10270 A73 2.10591 -0.00000 0.00000 0.00000 0.00000 2.10591 A74 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A75 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A76 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00907 0.00000 0.00000 0.00000 0.00000 0.00908 D2 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D3 -0.01021 -0.00000 0.00000 -0.00000 -0.00000 -0.01021 D4 3.12742 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-0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.811158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618107 5.312599 7.284423 2 9 0 -1.114002 7.942110 3.832594 3 9 0 3.890582 9.618392 3.870325 4 8 0 3.106223 5.627736 4.901543 5 1 0 3.255458 5.388006 3.965268 6 7 0 5.272913 7.439827 0.955629 7 7 0 4.363283 6.039315 2.465112 8 7 0 4.956407 7.080651 3.087598 9 7 0 2.048740 7.544112 8.478209 10 7 0 -0.372896 9.400885 15.457679 11 6 0 4.576238 6.301011 1.188013 12 6 0 5.490143 7.904719 2.173835 13 6 0 4.935424 7.172754 4.539305 14 6 0 3.532493 6.929909 5.061230 15 6 0 2.417073 8.010129 4.922016 16 6 0 1.059366 7.519463 4.584754 17 6 0 0.115824 8.375068 4.148232 18 6 0 0.349386 9.805978 4.257535 19 6 0 1.638389 10.186028 4.202700 20 6 0 2.662331 9.349268 4.360347 21 6 0 3.065453 7.582015 6.293755 22 6 0 2.282553 6.923128 7.359864 23 6 0 0.985099 5.532061 8.862335 24 6 0 1.313409 6.768403 9.347571 25 6 0 0.950693 7.317984 10.667575 26 6 0 0.329335 6.523602 11.640412 27 6 0 -0.014678 7.054613 12.873213 28 6 0 0.265984 8.398111 13.149948 29 6 0 0.891238 9.200897 12.189885 30 6 0 1.229541 8.659354 10.958766 31 6 0 -0.087910 8.953633 14.428313 32 1 0 4.216117 5.648176 0.406212 33 1 0 6.011099 8.812985 2.439976 34 1 0 0.827465 6.468506 4.705266 35 1 0 -0.477409 10.443489 4.565378 36 1 0 3.693247 8.374107 6.689690 37 1 0 0.411217 4.748244 9.334507 38 1 0 0.117307 5.478775 11.441304 39 1 0 -0.494770 6.436567 13.623374 40 1 0 1.106815 10.240124 12.411442 41 1 0 1.713472 9.271399 10.207083 42 1 0 5.320177 8.149280 4.822496 43 1 0 5.578064 6.392584 4.956287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127755 0.000000 3 F 5.946432 5.277992 0.000000 4 O 2.826998 4.930444 4.195707 0.000000 5 H 3.701809 5.062927 4.278850 0.977932 0.000000 6 N 7.611593 7.022956 3.892614 4.852675 4.163896 7 N 5.593734 5.957456 3.873998 2.772326 1.975335 8 N 5.646556 6.176326 2.861604 2.970612 2.555109 9 N 2.567143 5.634100 5.378440 4.193246 5.145055 10 N 9.353090 11.739671 12.348738 11.737672 12.702112 11 C 6.847898 6.485818 4.320872 4.050252 3.207987 12 C 6.915913 6.809377 2.893674 4.278798 3.812728 13 C 4.690463 6.138967 2.742330 2.421626 2.517366 14 C 3.350097 4.911620 2.962165 1.379442 1.911895 15 C 3.673688 3.695938 2.421526 2.480150 2.914409 16 C 3.531381 2.338355 3.596066 2.805104 3.122449 17 C 4.633710 1.341474 3.983953 4.130108 4.337431 18 C 5.564365 2.407506 3.567238 5.047039 5.296145 19 C 5.766086 3.570407 2.346286 4.839519 5.068757 20 C 5.092673 4.064396 1.349499 3.786784 4.024858 21 C 2.868184 4.863623 3.271190 2.399817 3.204938 22 C 1.743842 5.001654 4.693302 2.898243 3.850509 23 C 1.714255 5.959267 7.075316 4.494018 5.399680 24 C 2.543381 6.138802 6.690626 4.927725 5.886105 25 C 3.989076 7.167250 7.754832 6.383602 7.345588 26 C 4.701287 8.065818 9.090349 7.343435 8.292141 27 C 6.077432 9.150353 10.142781 8.678913 9.634462 28 C 6.764097 9.430026 10.036842 9.153039 10.117115 29 C 6.301647 8.686187 8.853555 8.413891 9.368670 30 C 4.985233 7.535845 7.631964 7.028698 7.982171 31 C 8.197731 10.693237 11.302274 10.584112 11.548468 32 H 7.360167 6.738872 5.279078 4.630365 3.695597 33 H 7.417530 7.311968 2.681636 4.964214 4.653016 34 H 2.934840 2.588892 4.472314 2.436834 2.758664 35 H 6.173364 2.683117 4.499247 6.012229 6.312870 36 H 3.746030 5.608856 3.088042 3.329357 4.065824 37 H 2.444979 6.542027 8.104418 5.261914 6.109642 38 H 4.422632 8.091762 9.417736 7.191960 8.108473 39 H 6.775681 9.925195 11.156939 9.470570 10.413582 40 H 7.129393 9.154755 9.004809 9.037164 9.974846 41 H 4.921700 7.098995 6.709300 6.585194 7.511238 42 H 5.273819 6.513178 2.260234 3.356490 3.552821 43 H 4.718881 6.960421 3.799045 2.588046 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185071 6.616560 6.142314 0.000000 10 N 15.685356 14.231597 13.667622 7.617409 0.000000 11 C 1.355087 1.320915 2.088250 7.815402 15.418382 12 C 1.321871 2.198724 1.341240 7.191552 14.597063 13 C 3.609427 2.431935 1.454778 4.897532 12.343165 14 C 4.488323 2.867612 2.438336 3.775515 11.377343 15 C 4.920701 3.702461 3.267604 3.605462 10.987190 16 C 5.561553 4.195186 4.197733 4.017271 11.127068 17 C 6.137016 5.131232 5.121689 4.814079 11.366387 18 C 6.382976 5.788946 5.479124 5.081135 11.230718 19 C 5.594181 5.257327 4.679324 5.042628 11.460204 20 C 4.696085 4.176236 3.468328 4.537827 11.505044 21 C 5.778295 4.326984 3.755865 2.409768 9.955302 22 C 7.086851 5.391582 5.042476 1.300380 8.874982 23 C 9.194614 7.252165 7.177535 2.308080 7.765984 24 C 9.303396 7.563170 7.249565 1.377761 6.863455 25 C 10.631008 8.975587 8.576604 2.459708 5.388456 26 C 11.808600 10.034610 9.740161 3.741299 4.831502 27 C 13.043613 11.336928 10.975912 4.879894 3.508956 28 C 13.217000 11.684070 11.179744 5.072738 2.596025 29 C 12.186425 10.799162 10.191795 4.226261 3.509489 30 C 10.858124 9.424813 8.850826 2.840425 4.833001 31 C 14.578864 13.092920 12.552491 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570253 16.176790 33 H 2.152620 3.226325 2.129031 7.332843 14.510741 34 H 5.896207 4.207672 4.476577 4.108959 11.209554 35 H 7.424182 6.873147 6.558877 5.486170 10.942586 36 H 6.020605 4.873116 4.030344 2.567508 9.719333 37 H 10.054169 8.029587 8.069867 3.351359 7.730145 38 H 11.848012 9.945579 9.786077 4.095849 5.635114 39 H 13.955088 12.176424 11.879931 5.845410 3.488081 40 H 12.507346 11.277449 10.570511 4.860661 3.489045 41 H 10.080361 8.798066 8.124227 2.466764 5.651413 42 H 3.931695 3.305277 2.069824 4.942951 12.127849 43 H 4.146698 2.794001 2.086119 5.117234 12.439576 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481395 2.537505 0.000000 14 C 4.060385 3.622112 1.516442 0.000000 15 C 4.639596 4.123998 2.681372 1.558979 0.000000 16 C 5.038934 5.058926 3.891799 2.586689 1.482521 17 C 5.741071 5.744804 4.982674 3.820428 2.455131 18 C 6.290710 5.863785 5.295754 4.364615 2.818145 19 C 5.728233 4.914944 4.479238 3.863550 2.420393 20 C 4.797772 3.855396 3.152173 2.664905 1.472724 21 C 5.476499 4.791346 2.596610 1.470540 1.576499 22 C 6.613604 6.176329 3.880153 2.616507 2.672596 23 C 8.507807 8.406007 6.081573 4.784516 4.870061 24 C 8.800164 8.378473 6.033400 4.829403 4.727102 25 C 10.200044 9.648548 7.311284 6.184448 5.969991 26 C 11.284431 10.870028 8.489003 7.328775 7.190637 27 C 12.577294 12.062439 9.693890 8.580504 8.369467 28 C 12.886582 12.165949 9.871593 8.846076 8.513318 29 C 11.959504 11.097353 8.888205 7.934187 7.521172 30 C 10.593855 9.792712 7.559962 6.563192 6.186605 31 C 14.286225 13.505078 11.233784 10.244268 9.875972 32 H 1.080321 3.136817 4.463653 4.876410 5.404430 33 H 3.152183 1.080358 2.873085 4.069452 4.440959 34 H 5.143192 5.496492 4.171192 2.767089 2.224958 35 H 7.355682 6.912055 6.324330 5.354477 3.798217 36 H 5.945237 4.882837 2.758697 2.182528 2.210378 37 H 9.280293 9.329204 7.024291 5.723890 5.842382 38 H 11.211071 10.983558 8.586117 7.380693 7.361916 39 H 13.430253 13.002561 10.608925 9.474837 9.309596 40 H 12.390273 11.378764 9.275643 8.418257 7.923456 41 H 9.917774 8.981320 6.849014 5.938957 5.478849 42 H 4.144757 2.665352 1.087123 2.177080 2.908140 43 H 3.900247 3.168015 1.093400 2.117568 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755323 2.366589 1.344980 0.000000 20 C 2.442958 2.734732 2.359845 1.331720 0.000000 21 C 2.636093 3.732628 4.058229 3.631792 2.650237 22 C 3.090799 4.137321 4.655363 4.585755 3.876530 23 C 4.717307 5.573248 6.314640 6.618036 6.136128 24 C 4.828359 5.572136 6.005387 6.185101 5.775193 25 C 6.087127 6.657046 6.902195 7.105858 6.843752 26 C 7.162890 7.720510 8.079682 8.393244 8.150252 27 C 8.370676 8.825301 9.051655 9.365693 9.214158 28 C 8.646620 9.002998 9.003558 9.226776 9.159927 29 C 7.790604 8.121049 7.973826 8.082316 8.028726 30 C 6.477372 6.906848 6.855356 6.938467 6.787341 31 C 10.013428 10.298364 10.215794 10.443279 10.444342 32 H 5.561205 6.184743 6.860876 6.453689 5.634494 33 H 5.549138 6.153387 6.028644 4.910503 3.897393 34 H 1.082964 2.109905 3.401139 3.837987 3.432856 35 H 3.303329 2.191871 1.088474 2.162041 3.331264 36 H 3.478290 4.388275 4.375733 3.700084 2.727556 37 H 5.537139 6.335500 7.166599 7.576998 7.139972 38 H 7.215550 7.847128 8.389582 8.767515 8.461549 39 H 9.234970 9.690662 9.989218 10.361367 10.210523 40 H 8.286211 8.528841 8.200511 8.226114 8.248235 41 H 5.925176 6.329736 6.127285 6.074109 5.923741 42 H 4.313664 5.252704 5.269970 4.253005 2.952574 43 H 4.671886 5.866793 6.283199 5.520793 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889445 2.424021 0.000000 24 C 3.613504 2.216791 1.368131 0.000000 25 C 4.865411 3.587578 2.539605 1.475132 0.000000 26 C 6.098632 4.722052 3.021736 2.507080 1.401264 27 C 7.283861 5.974244 4.405095 3.778344 2.422013 28 C 7.450531 6.306124 5.207205 4.267449 2.792432 29 C 6.489402 5.518432 4.953963 3.764838 2.422049 30 C 5.127724 4.132241 3.772894 2.485695 1.400650 31 C 8.831538 7.726903 6.621073 5.705512 4.230507 32 H 6.302930 7.329218 9.053120 9.467234 10.897102 33 H 5.004371 6.455920 8.790440 8.600202 9.774258 34 H 2.961721 3.061185 4.264153 4.677293 6.023780 35 H 4.871056 5.274418 6.687667 6.291475 7.003218 36 H 1.085495 2.131790 4.486834 3.912320 4.945763 37 H 4.931673 3.482992 1.080118 2.212501 2.944770 38 H 6.293841 4.840724 2.721577 2.734505 2.162378 39 H 8.228642 6.868903 5.067113 4.654258 3.406319 40 H 6.951827 6.156563 5.897188 4.634958 3.406515 41 H 4.471689 3.734285 4.039990 2.676527 2.147024 42 H 2.751395 4.143530 6.477888 6.199783 7.344957 43 H 3.084928 4.113277 6.090406 6.132854 7.408626 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427788 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455694 3.722907 32 H 11.919761 13.240235 13.622353 12.748788 11.372916 33 H 11.053133 12.175972 12.160673 11.019264 9.770193 34 H 6.953231 8.232137 8.680512 7.968032 6.638354 35 H 8.128496 8.984360 8.856131 7.845402 6.853628 36 H 6.264976 7.329784 7.313115 6.227920 4.937228 37 H 2.911322 4.245370 5.282065 5.311282 4.313311 38 H 1.084557 2.133319 3.385866 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408435 3.874812 40 H 3.874468 3.408586 2.155319 1.084230 2.150387 41 H 3.394209 3.874132 3.393864 2.147683 1.083428 42 H 8.604378 9.719724 9.744395 8.660243 7.392380 43 H 8.499638 9.715697 9.968772 9.065203 7.750978 31 32 33 34 35 31 C 0.000000 32 H 15.035625 0.000000 33 H 13.451316 4.168234 0.000000 34 H 10.077272 5.535140 6.123576 0.000000 35 H 9.982428 7.894483 7.019730 4.186019 0.000000 36 H 8.632456 6.869220 4.860567 3.972652 5.117559 37 H 6.624295 9.746876 9.768078 4.956050 7.481314 38 H 4.586826 11.772943 11.263998 6.845298 8.501790 39 H 2.673777 14.053732 13.154546 9.015652 9.904697 40 H 2.673985 13.224193 11.203520 8.584188 8.006987 41 H 4.600515 10.744675 8.888626 6.237884 6.164624 42 H 11.052878 5.194039 2.567933 4.798251 6.240312 43 H 11.330557 4.807517 3.518193 4.757832 7.295984 36 37 38 39 40 36 H 0.000000 37 H 5.560005 0.000000 38 H 6.614237 2.249145 0.000000 39 H 8.328837 4.697407 2.460372 0.000000 40 H 6.550580 6.333414 4.958905 4.301268 0.000000 41 H 4.134815 4.787085 4.295933 4.958191 2.483075 42 H 2.486737 7.484863 8.832331 10.686555 8.928390 43 H 3.237847 6.969144 8.527037 10.582989 9.506575 41 42 43 41 H 0.000000 42 H 6.577328 0.000000 43 H 7.126956 1.780559 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): 0.3272155 0.0637436 0.0618389 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 2865.8964850337 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000013 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2286 1538. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1794 1302. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 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 0.000000064 -0.000000151 -0.000001143 2 9 -0.000000399 0.000001413 0.000000272 3 9 -0.000000369 0.000001282 0.000000941 4 8 -0.000000126 0.000000815 -0.000000875 5 1 -0.000000243 0.000001378 -0.000001085 6 7 -0.000000347 0.000002588 -0.000000265 7 7 -0.000000349 0.000002041 -0.000000797 8 7 -0.000000225 0.000001563 -0.000000533 9 7 -0.000000045 -0.000000754 0.000000234 10 7 0.000000436 -0.000003876 0.000001082 11 6 -0.000000242 0.000002779 -0.000000794 12 6 -0.000000184 0.000002199 0.000000055 13 6 -0.000000139 0.000001054 -0.000000199 14 6 -0.000000058 0.000001018 -0.000000375 15 6 -0.000000372 0.000000996 0.000000142 16 6 0.000000078 0.000001035 0.000000058 17 6 0.000000098 0.000001210 0.000000552 18 6 -0.000000210 0.000001439 0.000001028 19 6 0.000000216 0.000001002 0.000001295 20 6 0.000000144 0.000001318 0.000000653 21 6 -0.000000027 0.000000255 -0.000000027 22 6 0.000000021 -0.000000343 -0.000000476 23 6 0.000000081 -0.000000730 -0.000000706 24 6 0.000000086 -0.000001040 -0.000000302 25 6 0.000000193 -0.000001698 -0.000000099 26 6 0.000000331 -0.000002112 -0.000000496 27 6 0.000000286 -0.000002755 -0.000000145 28 6 0.000000320 -0.000002796 0.000000560 29 6 0.000000292 -0.000002419 0.000000828 30 6 0.000000168 -0.000002012 0.000000492 31 6 0.000000489 -0.000003517 0.000000493 32 1 -0.000000386 0.000002993 -0.000000977 33 1 -0.000000187 0.000001963 0.000000351 34 1 -0.000000145 0.000001121 -0.000000467 35 1 -0.000000138 0.000001224 0.000001537 36 1 0.000000013 0.000000048 0.000000242 37 1 0.000000052 -0.000001115 -0.000001259 38 1 0.000000195 -0.000002058 -0.000000861 39 1 0.000000315 -0.000003076 -0.000000390 40 1 0.000000330 -0.000002526 0.000001276 41 1 0.000000190 -0.000001514 0.000000850 42 1 -0.000000081 0.000000906 0.000000069 43 1 -0.000000127 0.000000854 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003876 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000067 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 245 DE= -7.28D-12 DEPred=-1.81D-11 R= 4.02D-01 Trust test= 4.02D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-5.60882358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.04952583D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00000 0.00000 -0.00000 -0.00000 3.29538 R2 3.23947 0.00000 0.00000 0.00000 0.00000 3.23947 R3 2.53502 0.00000 0.00000 0.00000 0.00000 2.53502 R4 2.55018 -0.00000 0.00000 -0.00000 -0.00000 2.55018 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60677 0.00000 0.00000 0.00000 0.00000 2.60677 R7 2.56074 -0.00000 0.00000 -0.00000 -0.00000 2.56074 R8 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R9 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R10 2.49617 0.00000 0.00000 0.00000 0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 -0.00000 2.53458 R12 2.74913 0.00000 0.00000 0.00000 0.00000 2.74913 R13 2.45736 0.00000 0.00000 0.00000 0.00000 2.45736 R14 2.60359 -0.00000 0.00000 -0.00000 -0.00000 2.60359 R15 2.18821 0.00000 0.00000 0.00000 0.00000 2.18821 R16 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.86566 0.00000 0.00000 -0.00000 -0.00000 2.86566 R19 2.05436 -0.00000 0.00000 0.00000 0.00000 2.05436 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.94604 -0.00000 0.00000 -0.00000 -0.00000 2.94604 R22 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R23 2.80156 -0.00000 0.00000 -0.00000 -0.00000 2.80156 R24 2.78305 -0.00000 0.00000 0.00000 0.00000 2.78305 R25 2.97915 -0.00000 0.00000 -0.00000 -0.00000 2.97915 R26 2.54439 0.00000 0.00000 -0.00000 -0.00000 2.54439 R27 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R28 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R29 2.54164 0.00000 0.00000 -0.00000 -0.00000 2.54164 R30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R31 2.51659 -0.00000 0.00000 -0.00000 -0.00000 2.51659 R32 2.79248 0.00000 0.00000 0.00000 0.00000 2.79248 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58539 -0.00000 0.00000 -0.00000 -0.00000 2.58539 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78759 -0.00000 0.00000 -0.00000 -0.00000 2.78759 R37 2.64801 -0.00000 0.00000 -0.00000 -0.00000 2.64800 R38 2.64685 -0.00000 0.00000 -0.00000 -0.00000 2.64685 R39 2.61856 -0.00000 0.00000 0.00000 0.00000 2.61856 R40 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R41 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64585 R42 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R43 2.64368 -0.00000 0.00000 -0.00000 -0.00000 2.64368 R44 2.71757 -0.00000 0.00000 -0.00000 -0.00000 2.71757 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 A1 1.55344 -0.00000 0.00000 -0.00000 -0.00000 1.55344 A2 1.87034 -0.00000 0.00000 -0.00000 -0.00000 1.87034 A3 1.79467 -0.00000 0.00000 -0.00000 -0.00000 1.79467 A4 1.79475 -0.00000 0.00000 -0.00000 -0.00000 1.79475 A5 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A6 2.09724 0.00000 0.00000 0.00000 0.00000 2.09725 A7 2.27403 -0.00000 0.00000 -0.00000 -0.00000 2.27402 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99894 0.00000 0.00000 0.00000 0.00000 1.99894 A10 2.15931 -0.00000 0.00000 0.00000 0.00000 2.15931 A11 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21673 -0.00000 0.00000 -0.00000 -0.00000 2.21673 A14 2.14194 0.00000 0.00000 0.00000 0.00000 2.14194 A15 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A16 1.88779 -0.00000 0.00000 -0.00000 -0.00000 1.88779 A17 1.90382 0.00000 0.00000 0.00000 0.00000 1.90383 A18 1.96234 0.00000 0.00000 0.00000 0.00000 1.96234 A19 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A20 1.91090 0.00000 0.00000 -0.00000 -0.00000 1.91090 A21 1.97927 -0.00000 0.00000 -0.00000 -0.00000 1.97927 A22 2.00717 -0.00000 0.00000 -0.00000 -0.00000 2.00717 A23 2.00148 -0.00000 0.00000 -0.00000 -0.00000 2.00148 A24 2.11791 0.00000 0.00000 0.00000 0.00000 2.11792 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-2.56092 D41 2.45235 -0.00000 0.00000 -0.00000 -0.00000 2.45235 D42 -0.06735 -0.00000 0.00000 0.00000 0.00000 -0.06735 D43 0.07414 0.00000 0.00000 -0.00000 -0.00000 0.07413 D44 2.66745 0.00000 0.00000 0.00000 0.00000 2.66745 D45 -2.39448 0.00000 0.00000 -0.00000 -0.00000 -2.39448 D46 0.19883 0.00000 0.00000 0.00000 0.00000 0.19883 D47 -2.87590 -0.00000 0.00000 0.00000 0.00000 -2.87590 D48 0.28044 0.00000 0.00000 0.00000 0.00000 0.28044 D49 -0.28707 -0.00000 0.00000 -0.00000 -0.00000 -0.28707 D50 2.86927 -0.00000 0.00000 -0.00000 -0.00000 2.86927 D51 2.29126 0.00000 0.00000 -0.00000 -0.00000 2.29126 D52 -0.83559 0.00000 0.00000 0.00000 0.00000 -0.83559 D53 0.07328 0.00000 0.00000 0.00000 0.00000 0.07328 D54 3.07233 0.00000 0.00000 -0.00000 -0.00000 3.07233 D55 -2.47346 0.00000 0.00000 0.00000 0.00000 -2.47345 D56 0.52560 0.00000 0.00000 0.00000 0.00000 0.52560 D57 1.24221 0.00000 0.00000 0.00000 0.00000 1.24221 D58 -2.04192 0.00000 0.00000 -0.00000 -0.00000 -2.04192 D59 -0.20288 0.00000 0.00000 0.00000 0.00000 -0.20288 D60 -2.55640 0.00000 0.00000 -0.00000 -0.00000 -2.55640 D61 2.32291 0.00000 0.00000 0.00000 0.00000 2.32291 D62 -0.03062 0.00000 0.00000 0.00000 0.00000 -0.03061 D63 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D64 -0.20872 0.00000 0.00000 0.00000 0.00000 -0.20872 D65 -0.02157 -0.00000 0.00000 -0.00000 -0.00000 -0.02157 D66 2.91803 0.00000 0.00000 -0.00000 -0.00000 2.91802 D67 -2.83055 -0.00000 0.00000 0.00000 0.00000 -2.83055 D68 0.51542 0.00000 0.00000 0.00000 0.00000 0.51542 D69 0.50887 -0.00000 0.00000 -0.00000 -0.00000 0.50887 D70 -2.42834 0.00000 0.00000 0.00000 0.00000 -2.42834 D71 -0.27323 0.00000 0.00000 -0.00000 -0.00000 -0.27323 D72 2.64857 -0.00000 0.00000 -0.00000 -0.00000 2.64856 D73 2.73958 0.00000 0.00000 -0.00000 -0.00000 2.73958 D74 -0.25356 0.00000 0.00000 0.00000 0.00000 -0.25356 D75 -0.12378 0.00000 0.00000 0.00001 0.00001 -0.12377 D76 3.00471 0.00000 0.00000 0.00001 0.00001 3.00472 D77 1.19502 0.00000 0.00000 0.00001 0.00001 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0.00000 -0.00000 -0.00000 3.13748 D97 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D98 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D99 3.12956 0.00000 0.00000 -0.00001 -0.00001 3.12955 D100 -0.00786 0.00000 0.00000 -0.00001 -0.00001 -0.00786 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14058 D103 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13611 D104 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D105 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D106 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D107 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D109 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D110 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D111 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D112 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.607883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618104 5.312595 7.284424 2 9 0 -1.113993 7.942157 3.832611 3 9 0 3.890612 9.618377 3.870331 4 8 0 3.106208 5.627730 4.901539 5 1 0 3.255422 5.388009 3.965259 6 7 0 5.272919 7.439822 0.955627 7 7 0 4.363237 6.039330 2.465096 8 7 0 4.956402 7.080635 3.087592 9 7 0 2.048745 7.544107 8.478211 10 7 0 -0.372930 9.400889 15.457665 11 6 0 4.576200 6.301031 1.188000 12 6 0 5.490168 7.904693 2.173839 13 6 0 4.935426 7.172725 4.539301 14 6 0 3.532493 6.929897 5.061230 15 6 0 2.417086 8.010130 4.922023 16 6 0 1.059373 7.519481 4.584763 17 6 0 0.115840 8.375100 4.148247 18 6 0 0.349419 9.806007 4.257554 19 6 0 1.638427 10.186039 4.202716 20 6 0 2.662360 9.349268 4.360357 21 6 0 3.065465 7.582003 6.293759 22 6 0 2.282558 6.923121 7.359865 23 6 0 0.985094 5.532061 8.862335 24 6 0 1.313410 6.768400 9.347571 25 6 0 0.950692 7.317983 10.667573 26 6 0 0.329423 6.523574 11.640445 27 6 0 -0.014600 7.054587 12.873243 28 6 0 0.265966 8.398112 13.149939 29 6 0 0.891133 9.200925 12.189842 30 6 0 1.229446 8.659380 10.958726 31 6 0 -0.087937 8.953637 14.428301 32 1 0 4.216053 5.648219 0.406192 33 1 0 6.011160 8.812936 2.439988 34 1 0 0.827458 6.468527 4.705273 35 1 0 -0.477365 10.443527 4.565405 36 1 0 3.693269 8.374086 6.689695 37 1 0 0.411200 4.748250 9.334503 38 1 0 0.117479 5.478724 11.441369 39 1 0 -0.494621 6.436520 13.623432 40 1 0 1.106638 10.240173 12.411370 41 1 0 1.713311 9.271445 10.207017 42 1 0 5.320194 8.149244 4.822498 43 1 0 5.578055 6.392543 4.956274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127764 0.000000 3 F 5.946433 5.277992 0.000000 4 O 2.826995 4.930444 4.195705 0.000000 5 H 3.701804 5.062910 4.278842 0.977932 0.000000 6 N 7.611599 7.022965 3.892605 4.852684 4.163907 7 N 5.593730 5.957424 3.873969 2.772326 1.975338 8 N 5.646555 6.176323 2.861594 2.970615 2.555115 9 N 2.567143 5.634089 5.378441 4.193246 5.145052 10 N 9.353087 11.739631 12.348741 11.737671 12.702108 11 C 6.847899 6.485798 4.320847 4.050257 3.207995 12 C 6.915918 6.809396 2.893679 4.278806 3.812739 13 C 4.690459 6.138967 2.742329 2.421625 2.517370 14 C 3.350096 4.911620 2.962163 1.379442 1.911894 15 C 3.673691 3.695939 2.421526 2.480149 2.914400 16 C 3.531387 2.338355 3.596066 2.805104 3.122434 17 C 4.633717 1.341475 3.983952 4.130108 4.337416 18 C 5.564373 2.407507 3.567238 5.047039 5.296131 19 C 5.766090 3.570406 2.346286 4.839517 5.068743 20 C 5.092677 4.064397 1.349498 3.786783 4.024848 21 C 2.868184 4.863623 3.271191 2.399817 3.204935 22 C 1.743842 5.001652 4.693303 2.898242 3.850505 23 C 1.714256 5.959267 7.075317 4.494017 5.399676 24 C 2.543381 6.138793 6.690627 4.927723 5.886100 25 C 3.989075 7.167233 7.754834 6.383601 7.345584 26 C 4.701286 8.065860 9.090355 7.343428 8.292133 27 C 6.077431 9.150381 10.142787 8.678907 9.634454 28 C 6.764094 9.429994 10.036844 9.153038 10.117111 29 C 6.301644 8.686100 8.853553 8.413896 9.368669 30 C 4.985231 7.535757 7.631961 7.028703 7.982170 31 C 8.197728 10.693200 11.302277 10.584112 11.548463 32 H 7.360167 6.738835 5.279046 4.630369 3.695603 33 H 7.417538 7.312008 2.681667 4.964224 4.653028 34 H 2.934846 2.588891 4.472313 2.436834 2.758650 35 H 6.173372 2.683120 4.499247 6.012228 6.312856 36 H 3.746029 5.608856 3.088044 3.329357 4.065823 37 H 2.444980 6.542023 8.104419 5.261912 6.109638 38 H 4.422631 8.091861 9.417742 7.191945 8.108461 39 H 6.775680 9.925257 11.156947 9.470561 10.413573 40 H 7.129390 9.154627 9.004804 9.037173 9.974847 41 H 4.921698 7.098852 6.709291 6.585205 7.511240 42 H 5.273815 6.513181 2.260239 3.356490 3.552825 43 H 4.718875 6.960420 3.799045 2.588043 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185075 6.616553 6.142316 0.000000 10 N 15.685360 14.231592 13.667628 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418377 12 C 1.321871 2.198724 1.341240 7.191559 14.597074 13 C 3.609427 2.431936 1.454778 4.897536 12.343177 14 C 4.488327 2.867604 2.438336 3.775516 11.377346 15 C 4.920704 3.702438 3.267602 3.605458 10.987181 16 C 5.561560 4.195158 4.197731 4.017263 11.127047 17 C 6.137022 5.131199 5.121686 4.814069 11.366357 18 C 6.382978 5.788911 5.479119 5.081126 11.230689 19 C 5.594178 5.257291 4.679316 5.042621 11.460187 20 C 4.696082 4.176205 3.468321 4.537824 11.505037 21 C 5.778298 4.326975 3.755865 2.409768 9.955304 22 C 7.086855 5.391575 5.042477 1.300380 8.874982 23 C 9.194620 7.252161 7.177536 2.308080 7.765979 24 C 9.303400 7.563164 7.249567 1.377761 6.863453 25 C 10.631012 8.975581 8.576606 2.459708 5.388455 26 C 11.808599 10.034599 9.740151 3.741294 4.831501 27 C 13.043613 11.336919 10.975906 4.879891 3.508956 28 C 13.217003 11.684064 11.179748 5.072738 2.596025 29 C 12.186432 10.799161 10.191810 4.226265 3.509488 30 C 10.858131 9.424811 8.850841 2.840430 4.833000 31 C 14.578867 13.092914 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570245 16.176778 33 H 2.152619 3.226325 2.129031 7.332857 14.510761 34 H 5.896218 4.207651 4.476577 4.108951 11.209532 35 H 7.424184 6.873113 6.558872 5.486157 10.942546 36 H 6.020605 4.873108 4.030343 2.567511 9.719342 37 H 10.054175 8.029585 8.069868 3.351359 7.730137 38 H 11.848006 9.945562 9.786055 4.095839 5.635114 39 H 13.955086 12.176412 11.879918 5.845405 3.488080 40 H 12.507355 11.277451 10.570535 4.860667 3.489044 41 H 10.080371 8.798069 8.124254 2.466776 5.651412 42 H 3.931693 3.305277 2.069824 4.942955 12.127863 43 H 4.146696 2.794014 2.086120 5.117242 12.439597 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060383 3.622119 1.516442 0.000000 15 C 4.639582 4.124011 2.681372 1.558979 0.000000 16 C 5.038918 5.058942 3.891799 2.586688 1.482521 17 C 5.741049 5.744822 4.982674 3.820428 2.455131 18 C 6.290684 5.863801 5.295754 4.364615 2.818145 19 C 5.728204 4.914956 4.479236 3.863547 2.420391 20 C 4.797748 3.855406 3.152171 2.664903 1.472724 21 C 5.476495 4.791353 2.596611 1.470540 1.576498 22 C 6.613601 6.176335 3.880154 2.616507 2.672595 23 C 8.507807 8.406014 6.081573 4.784516 4.870061 24 C 8.800161 8.378479 6.033402 4.829403 4.727099 25 C 10.200040 9.648555 7.311288 6.184448 5.969986 26 C 11.284426 10.870024 8.488988 7.328768 7.190646 27 C 12.577289 12.062438 9.693880 8.580499 8.369472 28 C 12.886577 12.165958 9.871602 8.846077 8.513311 29 C 11.959500 11.097372 8.888232 7.934196 7.521151 30 C 10.593851 9.792730 7.559990 6.563201 6.186582 31 C 14.286220 13.505087 11.233794 10.244270 9.875964 32 H 1.080321 3.136817 4.463654 4.876405 5.404409 33 H 3.152182 1.080358 2.873083 4.069463 4.440986 34 H 5.143183 5.496507 4.171192 2.767089 2.224958 35 H 7.355656 6.912071 6.324329 5.354475 3.798216 36 H 5.945231 4.882840 2.758698 2.182528 2.210378 37 H 9.280295 9.329210 7.024291 5.723890 5.842381 38 H 11.211064 10.983543 8.586081 7.380677 7.361934 39 H 13.430248 13.002555 10.608904 9.474829 9.309608 40 H 12.390269 11.378790 9.275685 8.418270 7.923427 41 H 9.917770 8.981348 6.849062 5.938973 5.478811 42 H 4.144756 2.665350 1.087123 2.177080 2.908143 43 H 3.900254 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442959 2.734733 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631791 2.650238 22 C 3.090797 4.137318 4.655362 4.585754 3.876530 23 C 4.717307 5.573249 6.314643 6.618037 6.136131 24 C 4.828354 5.572129 6.005381 6.185097 5.775192 25 C 6.087117 6.657033 6.902184 7.105851 6.843749 26 C 7.162912 7.720544 8.079718 8.393269 8.150265 27 C 8.370690 8.825323 9.051681 9.365711 9.214169 28 C 8.646603 9.002973 9.003535 9.226762 9.159921 29 C 7.790557 8.120980 7.973755 8.082270 8.028703 30 C 6.477322 6.906776 6.855283 6.938417 6.787316 31 C 10.013409 10.298336 10.215767 10.443263 10.444336 32 H 5.561179 6.184708 6.860835 6.453648 5.634461 33 H 5.549169 6.153426 6.028685 4.910541 3.897425 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191873 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375733 3.700083 2.727557 37 H 5.537137 6.335497 7.166598 7.576997 7.139973 38 H 7.215601 7.847204 8.389658 8.767565 8.461575 39 H 9.235001 9.690711 9.989270 10.361404 10.210543 40 H 8.286144 8.528738 8.200402 8.226040 8.248199 41 H 5.925095 6.329616 6.127158 6.074020 5.923697 42 H 4.313667 5.252707 5.269974 4.253008 2.952577 43 H 4.671885 5.866791 6.283198 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368130 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098627 4.722048 3.021738 2.507079 1.401264 27 C 7.283857 5.974241 4.405094 3.778343 2.422012 28 C 7.450532 6.306124 5.207202 4.267447 2.792431 29 C 6.489408 5.518435 4.953957 3.764837 2.422048 30 C 5.127731 4.132244 3.772889 2.485694 1.400650 31 C 8.831539 7.726902 6.621069 5.705510 4.230506 32 H 6.302922 7.329213 9.053118 9.467228 10.897094 33 H 5.004385 6.455932 8.790450 8.600214 9.774271 34 H 2.961721 3.061182 4.264152 4.677286 6.023769 35 H 4.871055 5.274414 6.687668 6.291466 7.003202 36 H 1.085495 2.131791 4.486835 3.912322 4.945766 37 H 4.931673 3.482993 1.080119 2.212501 2.944767 38 H 6.293829 4.840715 2.721583 2.734503 2.162377 39 H 8.228636 6.868899 5.067114 4.654257 3.406319 40 H 6.951837 6.156568 5.897181 4.634957 3.406515 41 H 4.471702 3.734292 4.039983 2.676528 2.147024 42 H 2.751396 4.143531 6.477888 6.199785 7.344961 43 H 3.084930 4.113279 6.090405 6.132859 7.408635 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919756 13.240229 13.622342 12.748773 11.372902 33 H 11.053132 12.175975 12.160690 11.019294 9.770223 34 H 6.953250 8.232149 8.680494 7.967988 6.638307 35 H 8.128538 8.984389 8.856099 7.845310 6.853535 36 H 6.264965 7.329778 7.313121 6.227941 4.937251 37 H 2.911328 4.245371 5.282059 5.311272 4.313301 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408436 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393863 2.147683 1.083428 42 H 8.604360 9.719712 9.744406 8.660275 7.392413 43 H 8.499615 9.715683 9.968789 9.065249 7.751025 31 32 33 34 35 31 C 0.000000 32 H 15.035613 0.000000 33 H 13.451335 4.168234 0.000000 34 H 10.077251 5.535122 6.123604 0.000000 35 H 9.982391 7.894442 7.019771 4.186019 0.000000 36 H 8.632463 6.869211 4.860577 3.972651 5.117557 37 H 6.624288 9.746876 9.768089 4.956047 7.481312 38 H 4.586827 11.772942 11.263982 6.845347 8.501881 39 H 2.673777 14.053729 13.154541 9.015680 9.904759 40 H 2.673985 13.224176 11.203562 8.584125 8.006846 41 H 4.600514 10.744657 8.888671 6.237810 6.164465 42 H 11.052890 5.194037 2.567931 4.798253 6.240315 43 H 11.330576 4.807527 3.518178 4.757830 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614212 2.249166 0.000000 39 H 8.328824 4.697412 2.460374 0.000000 40 H 6.550612 6.333401 4.958905 4.301268 0.000000 41 H 4.134857 4.787073 4.295932 4.958191 2.483075 42 H 2.486737 7.484863 8.832292 10.686531 8.928439 43 H 3.237851 6.969145 8.526981 10.582956 9.506645 41 42 43 41 H 0.000000 42 H 6.577385 0.000000 43 H 7.127035 1.780559 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): 0.3272167 0.0637437 0.0618388 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 2865.8972989436 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-24479.chk" B after Tr= -0.000042 0.000035 -0.000023 Rot= 1.000000 -0.000001 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2965 862. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2965 862. Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1754.22195382 A.U. after 4 cycles NFock= 4 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 -0.000000101 -0.000000221 -0.000000958 2 9 -0.000000052 0.000001557 0.000000367 3 9 0.000000054 0.000001453 0.000000781 4 8 -0.000000102 0.000000933 -0.000001017 5 1 -0.000000192 0.000001312 -0.000001077 6 7 -0.000000306 0.000002763 -0.000000232 7 7 -0.000000235 0.000001966 -0.000000859 8 7 -0.000000231 0.000001776 -0.000000202 9 7 0.000000144 -0.000000703 -0.000000154 10 7 0.000000500 -0.000003924 0.000000914 11 6 -0.000000360 0.000002600 -0.000000675 12 6 -0.000000209 0.000002060 -0.000000162 13 6 -0.000000111 0.000001042 -0.000000388 14 6 -0.000000172 0.000000758 -0.000000388 15 6 -0.000000007 0.000000917 0.000000153 16 6 -0.000000141 0.000001158 0.000000051 17 6 -0.000000198 0.000001285 0.000000422 18 6 -0.000000033 0.000001272 0.000001209 19 6 -0.000000283 0.000001481 0.000001181 20 6 -0.000000234 0.000000945 0.000000928 21 6 -0.000000012 0.000000288 -0.000000118 22 6 0.000000006 -0.000000104 -0.000000179 23 6 0.000000039 -0.000001038 -0.000001001 24 6 0.000000159 -0.000001075 -0.000000392 25 6 0.000000187 -0.000001748 -0.000000034 26 6 0.000000150 -0.000002188 -0.000000389 27 6 0.000000279 -0.000002778 -0.000000141 28 6 0.000000335 -0.000002833 0.000000478 29 6 0.000000337 -0.000002394 0.000000778 30 6 0.000000293 -0.000001808 0.000000562 31 6 0.000000369 -0.000003430 0.000000902 32 1 -0.000000372 0.000002968 -0.000001002 33 1 -0.000000207 0.000002028 0.000000400 34 1 -0.000000145 0.000001055 -0.000000454 35 1 -0.000000024 0.000001082 0.000001407 36 1 -0.000000016 0.000000072 0.000000325 37 1 0.000000077 -0.000001077 -0.000001220 38 1 0.000000173 -0.000002038 -0.000000871 39 1 0.000000307 -0.000003044 -0.000000395 40 1 0.000000350 -0.000002542 0.000001304 41 1 0.000000219 -0.000001529 0.000000783 42 1 -0.000000118 0.000000884 0.000000101 43 1 -0.000000117 0.000000819 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003924 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 0.000000210 RMS 0.000000045 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 246 DE= 5.00D-12 DEPred=-2.61D-11 R=-1.92D-01 Trust test=-1.92D-01 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00060 0.00214 0.00326 0.00684 0.00877 Eigenvalues --- 0.01179 0.01467 0.01585 0.01696 0.01792 Eigenvalues --- 0.01839 0.01897 0.01958 0.02080 0.02089 Eigenvalues --- 0.02129 0.02147 0.02152 0.02183 0.02192 Eigenvalues --- 0.02202 0.02209 0.02250 0.02278 0.02418 Eigenvalues --- 0.02525 0.02557 0.02585 0.02616 0.02846 Eigenvalues --- 0.03091 0.03655 0.04699 0.05376 0.05801 Eigenvalues --- 0.05916 0.06050 0.06714 0.06839 0.07531 Eigenvalues --- 0.08229 0.08450 0.09173 0.10547 0.12543 Eigenvalues --- 0.13129 0.14629 0.15549 0.15826 0.15927 Eigenvalues --- 0.15989 0.15999 0.16006 0.16025 0.16081 Eigenvalues --- 0.16581 0.17116 0.19235 0.20417 0.20981 Eigenvalues --- 0.22023 0.22401 0.22738 0.22897 0.23923 Eigenvalues --- 0.24060 0.24431 0.24569 0.24855 0.24988 Eigenvalues --- 0.25295 0.25973 0.26528 0.27903 0.28983 Eigenvalues --- 0.29885 0.30589 0.30927 0.32492 0.33059 Eigenvalues --- 0.33373 0.33945 0.34391 0.34708 0.34978 Eigenvalues --- 0.35083 0.35281 0.35318 0.35359 0.35421 Eigenvalues --- 0.35434 0.35491 0.35584 0.35737 0.35969 Eigenvalues --- 0.36159 0.36685 0.40006 0.40548 0.42517 Eigenvalues --- 0.42754 0.44814 0.45842 0.46220 0.46753 Eigenvalues --- 0.47096 0.47977 0.48250 0.49216 0.50364 Eigenvalues --- 0.51056 0.52018 0.52194 0.52970 0.53861 Eigenvalues --- 0.54989 0.56289 0.56955 0.58488 0.61811 Eigenvalues --- 0.64626 0.68624 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.85958951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.36526 0.63474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00000 -0.00000 0.00000 3.29538 R2 3.23947 -0.00000 -0.00000 0.00000 -0.00000 3.23947 R3 2.53502 -0.00000 -0.00000 0.00000 -0.00000 2.53502 R4 2.55018 0.00000 0.00000 -0.00000 0.00000 2.55018 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60677 0.00000 -0.00000 0.00000 -0.00000 2.60677 R7 2.56074 0.00000 0.00000 -0.00000 0.00000 2.56074 R8 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R9 2.55194 0.00000 0.00000 -0.00000 0.00000 2.55194 R10 2.49617 -0.00000 -0.00000 0.00000 -0.00000 2.49617 R11 2.53458 0.00000 0.00000 -0.00000 0.00000 2.53458 R12 2.74913 -0.00000 -0.00000 0.00000 -0.00000 2.74913 R13 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0.00695 0.00000 -0.00000 0.00000 -0.00000 0.00695 D92 -3.12606 -0.00000 -0.00001 -0.00000 -0.00001 -3.12607 D93 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 D94 -0.00504 -0.00000 0.00000 -0.00000 0.00000 -0.00504 D95 -0.00549 0.00000 0.00000 -0.00000 0.00000 -0.00548 D96 3.13748 -0.00000 0.00000 -0.00000 0.00000 3.13748 D97 -0.00358 -0.00000 0.00000 -0.00000 0.00000 -0.00358 D98 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D99 3.12955 0.00000 0.00001 0.00000 0.00001 3.12956 D100 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.14058 0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D103 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D104 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D105 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D106 -3.14014 0.00000 -0.00000 0.00000 -0.00000 -3.14014 D107 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D109 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D110 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D111 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D112 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.226646D-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) 1.7438 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7143 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3415 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3495 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9779 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3794 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3551 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3219 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3504 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3209 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3412 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4548 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3004 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3778 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1579 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0803 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0804 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5164 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0871 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0934 -DE/DX = 0.0 ! ! R21 R(14,15) 1.559 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4705 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4825 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4727 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5765 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3464 -DE/DX = 0.0 ! ! R27 R(16,34) 1.083 -DE/DX = 0.0 ! ! R28 R(17,18) 1.454 -DE/DX = 0.0 ! ! R29 R(18,19) 1.345 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0885 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3317 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4777 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0855 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3681 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0801 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4751 -DE/DX = 0.0 ! ! R37 R(25,26) 1.4013 -DE/DX = 0.0 ! ! R38 R(25,30) 1.4007 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3857 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0846 -DE/DX = 0.0 ! ! R41 R(27,28) 1.4001 -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) 1.4381 -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) 89.0054 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.1624 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.827 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.8314 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5434 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.1633 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.292 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.7011 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.5309 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.7195 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7495 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2658 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.009 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7244 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.2829 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.1623 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.0812 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.434 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.3512 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.4863 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.404 -DE/DX = 0.0 ! ! A22 A(4,14,15) 115.0025 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.6762 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.3476 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.7492 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.5021 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.0216 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.5122 -DE/DX = 0.0 ! ! A29 A(16,15,21) 118.9941 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.6827 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3453 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.4707 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.1786 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.9064 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.8546 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.2383 -DE/DX = 0.0 ! ! A37 A(17,18,19) 115.4026 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.4016 -DE/DX = 0.0 ! ! A39 A(19,18,35) 125.0303 -DE/DX = 0.0 ! ! A40 A(18,19,20) 123.6773 -DE/DX = 0.0 ! ! A41 A(3,20,15) 118.1247 -DE/DX = 0.0 ! ! A42 A(3,20,19) 122.1079 -DE/DX = 0.0 ! ! A43 A(15,20,19) 119.2379 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.1153 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.4628 -DE/DX = 0.0 ! ! A46 A(15,21,22) 122.0688 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.9209 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.6307 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.1878 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.6231 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.1852 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.704 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.3759 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.9197 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.3976 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0853 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.5157 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.27 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.5958 -DE/DX = 0.0 ! ! A60 A(26,25,30) 119.1342 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.6972 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.356 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.945 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.5902 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.4714 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.938 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.3037 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.8045 -DE/DX = 0.0 ! ! A69 A(29,28,31) 119.8916 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.6136 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.9108 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.4756 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.66 -DE/DX = 0.0 ! ! A74 A(25,30,41) 119.0578 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.2822 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9966 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 179.9999 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.5199 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.8085 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.5851 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.1881 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -51.2675 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 94.5581 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 164.4443 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.3975 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5876 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.3327 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.3413 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0652 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.5626 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2922 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6932 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.1796 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.5109 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.7576 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.0671 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -47.7416 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -171.0689 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 69.9212 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 131.7984 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 8.4712 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -110.5388 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.2986 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.6296 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.1721 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.7716 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.998 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -74.4117 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -149.1118 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -170.1975 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 46.3927 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -28.3074 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -49.7269 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 166.8633 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 92.1633 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.3616 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.7301 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.5094 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -3.859 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.2475 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 152.8335 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -137.1939 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.3921 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -164.7769 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 16.0679 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -16.4478 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 164.397 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 131.2794 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -47.8758 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 4.1987 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 176.0318 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -141.7185 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 30.1146 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 71.1734 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -116.9936 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -11.624 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.4709 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 133.0928 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -1.7541 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.615 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.9587 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.2358 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.1905 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -162.1787 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 29.5315 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 29.1562 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -139.1337 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -15.6552 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 151.7516 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 156.9663 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.528 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -7.0912 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 172.158 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 68.4706 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -112.2802 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -156.9618 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 22.2874 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.5604 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.8752 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -179.1882 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.3763 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -173.1319 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 6.9225 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 7.322 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -172.6236 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.5476 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.9438 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.3982 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.1104 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.6325 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.2887 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.3142 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.7646 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.205 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9656 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.3105 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.4502 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0762 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9423 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.6858 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.1803 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.1587 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9168 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) -179.9753 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0508 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.039 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9592 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.8851 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0352 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618104 5.312595 7.284424 2 9 0 -1.113993 7.942157 3.832611 3 9 0 3.890612 9.618377 3.870331 4 8 0 3.106208 5.627730 4.901539 5 1 0 3.255422 5.388009 3.965259 6 7 0 5.272919 7.439822 0.955627 7 7 0 4.363237 6.039330 2.465096 8 7 0 4.956402 7.080635 3.087592 9 7 0 2.048745 7.544107 8.478211 10 7 0 -0.372930 9.400889 15.457665 11 6 0 4.576200 6.301031 1.188000 12 6 0 5.490168 7.904693 2.173839 13 6 0 4.935426 7.172725 4.539301 14 6 0 3.532493 6.929897 5.061230 15 6 0 2.417086 8.010130 4.922023 16 6 0 1.059373 7.519481 4.584763 17 6 0 0.115840 8.375100 4.148247 18 6 0 0.349419 9.806007 4.257554 19 6 0 1.638427 10.186039 4.202716 20 6 0 2.662360 9.349268 4.360357 21 6 0 3.065465 7.582003 6.293759 22 6 0 2.282558 6.923121 7.359865 23 6 0 0.985094 5.532061 8.862335 24 6 0 1.313410 6.768400 9.347571 25 6 0 0.950692 7.317983 10.667573 26 6 0 0.329423 6.523574 11.640445 27 6 0 -0.014600 7.054587 12.873243 28 6 0 0.265966 8.398112 13.149939 29 6 0 0.891133 9.200925 12.189842 30 6 0 1.229446 8.659380 10.958726 31 6 0 -0.087937 8.953637 14.428301 32 1 0 4.216053 5.648219 0.406192 33 1 0 6.011160 8.812936 2.439988 34 1 0 0.827458 6.468527 4.705273 35 1 0 -0.477365 10.443527 4.565405 36 1 0 3.693269 8.374086 6.689695 37 1 0 0.411200 4.748250 9.334503 38 1 0 0.117479 5.478724 11.441369 39 1 0 -0.494621 6.436520 13.623432 40 1 0 1.106638 10.240173 12.411370 41 1 0 1.713311 9.271445 10.207017 42 1 0 5.320194 8.149244 4.822498 43 1 0 5.578055 6.392543 4.956274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127764 0.000000 3 F 5.946433 5.277992 0.000000 4 O 2.826995 4.930444 4.195705 0.000000 5 H 3.701804 5.062910 4.278842 0.977932 0.000000 6 N 7.611599 7.022965 3.892605 4.852684 4.163907 7 N 5.593730 5.957424 3.873969 2.772326 1.975338 8 N 5.646555 6.176323 2.861594 2.970615 2.555115 9 N 2.567143 5.634089 5.378441 4.193246 5.145052 10 N 9.353087 11.739631 12.348741 11.737671 12.702108 11 C 6.847899 6.485798 4.320847 4.050257 3.207995 12 C 6.915918 6.809396 2.893679 4.278806 3.812739 13 C 4.690459 6.138967 2.742329 2.421625 2.517370 14 C 3.350096 4.911620 2.962163 1.379442 1.911894 15 C 3.673691 3.695939 2.421526 2.480149 2.914400 16 C 3.531387 2.338355 3.596066 2.805104 3.122434 17 C 4.633717 1.341475 3.983952 4.130108 4.337416 18 C 5.564373 2.407507 3.567238 5.047039 5.296131 19 C 5.766090 3.570406 2.346286 4.839517 5.068743 20 C 5.092677 4.064397 1.349498 3.786783 4.024848 21 C 2.868184 4.863623 3.271191 2.399817 3.204935 22 C 1.743842 5.001652 4.693303 2.898242 3.850505 23 C 1.714256 5.959267 7.075317 4.494017 5.399676 24 C 2.543381 6.138793 6.690627 4.927723 5.886100 25 C 3.989075 7.167233 7.754834 6.383601 7.345584 26 C 4.701286 8.065860 9.090355 7.343428 8.292133 27 C 6.077431 9.150381 10.142787 8.678907 9.634454 28 C 6.764094 9.429994 10.036844 9.153038 10.117111 29 C 6.301644 8.686100 8.853553 8.413896 9.368669 30 C 4.985231 7.535757 7.631961 7.028703 7.982170 31 C 8.197728 10.693200 11.302277 10.584112 11.548463 32 H 7.360167 6.738835 5.279046 4.630369 3.695603 33 H 7.417538 7.312008 2.681667 4.964224 4.653028 34 H 2.934846 2.588891 4.472313 2.436834 2.758650 35 H 6.173372 2.683120 4.499247 6.012228 6.312856 36 H 3.746029 5.608856 3.088044 3.329357 4.065823 37 H 2.444980 6.542023 8.104419 5.261912 6.109638 38 H 4.422631 8.091861 9.417742 7.191945 8.108461 39 H 6.775680 9.925257 11.156947 9.470561 10.413573 40 H 7.129390 9.154627 9.004804 9.037173 9.974847 41 H 4.921698 7.098852 6.709291 6.585205 7.511240 42 H 5.273815 6.513181 2.260239 3.356490 3.552825 43 H 4.718875 6.960420 3.799045 2.588043 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251089 0.000000 8 N 2.185057 1.350431 0.000000 9 N 8.185075 6.616553 6.142316 0.000000 10 N 15.685360 14.231592 13.667628 7.617410 0.000000 11 C 1.355087 1.320915 2.088250 7.815398 15.418377 12 C 1.321871 2.198724 1.341240 7.191559 14.597074 13 C 3.609427 2.431936 1.454778 4.897536 12.343177 14 C 4.488327 2.867604 2.438336 3.775516 11.377346 15 C 4.920704 3.702438 3.267602 3.605458 10.987181 16 C 5.561560 4.195158 4.197731 4.017263 11.127047 17 C 6.137022 5.131199 5.121686 4.814069 11.366357 18 C 6.382978 5.788911 5.479119 5.081126 11.230689 19 C 5.594178 5.257291 4.679316 5.042621 11.460187 20 C 4.696082 4.176205 3.468321 4.537824 11.505037 21 C 5.778298 4.326975 3.755865 2.409768 9.955304 22 C 7.086855 5.391575 5.042477 1.300380 8.874982 23 C 9.194620 7.252161 7.177536 2.308080 7.765979 24 C 9.303400 7.563164 7.249567 1.377761 6.863453 25 C 10.631012 8.975581 8.576606 2.459708 5.388455 26 C 11.808599 10.034599 9.740151 3.741294 4.831501 27 C 13.043613 11.336919 10.975906 4.879891 3.508956 28 C 13.217003 11.684064 11.179748 5.072738 2.596025 29 C 12.186432 10.799161 10.191810 4.226265 3.509488 30 C 10.858131 9.424811 8.850841 2.840430 4.833000 31 C 14.578867 13.092914 12.552496 6.477326 1.157949 32 H 2.151439 2.100885 3.128872 8.570245 16.176778 33 H 2.152619 3.226325 2.129031 7.332857 14.510761 34 H 5.896218 4.207651 4.476577 4.108951 11.209532 35 H 7.424184 6.873113 6.558872 5.486157 10.942546 36 H 6.020605 4.873108 4.030343 2.567511 9.719342 37 H 10.054175 8.029585 8.069868 3.351359 7.730137 38 H 11.848006 9.945562 9.786055 4.095839 5.635114 39 H 13.955086 12.176412 11.879918 5.845405 3.488080 40 H 12.507355 11.277451 10.570535 4.860667 3.489044 41 H 10.080371 8.798069 8.124254 2.466776 5.651412 42 H 3.931693 3.305277 2.069824 4.942955 12.127863 43 H 4.146696 2.794014 2.086120 5.117242 12.439597 11 12 13 14 15 11 C 0.000000 12 C 2.092594 0.000000 13 C 3.481396 2.537504 0.000000 14 C 4.060383 3.622119 1.516442 0.000000 15 C 4.639582 4.124011 2.681372 1.558979 0.000000 16 C 5.038918 5.058942 3.891799 2.586688 1.482521 17 C 5.741049 5.744822 4.982674 3.820428 2.455131 18 C 6.290684 5.863801 5.295754 4.364615 2.818145 19 C 5.728204 4.914956 4.479236 3.863547 2.420391 20 C 4.797748 3.855406 3.152171 2.664903 1.472724 21 C 5.476495 4.791353 2.596611 1.470540 1.576498 22 C 6.613601 6.176335 3.880154 2.616507 2.672595 23 C 8.507807 8.406014 6.081573 4.784516 4.870061 24 C 8.800161 8.378479 6.033402 4.829403 4.727099 25 C 10.200040 9.648555 7.311288 6.184448 5.969986 26 C 11.284426 10.870024 8.488988 7.328768 7.190646 27 C 12.577289 12.062438 9.693880 8.580499 8.369472 28 C 12.886577 12.165958 9.871602 8.846077 8.513311 29 C 11.959500 11.097372 8.888232 7.934196 7.521151 30 C 10.593851 9.792730 7.559990 6.563201 6.186582 31 C 14.286220 13.505087 11.233794 10.244270 9.875964 32 H 1.080321 3.136817 4.463654 4.876405 5.404409 33 H 3.152182 1.080358 2.873083 4.069463 4.440986 34 H 5.143183 5.496507 4.171192 2.767089 2.224958 35 H 7.355656 6.912071 6.324329 5.354475 3.798216 36 H 5.945231 4.882840 2.758698 2.182528 2.210378 37 H 9.280295 9.329210 7.024291 5.723890 5.842381 38 H 11.211064 10.983543 8.586081 7.380677 7.361934 39 H 13.430248 13.002555 10.608904 9.474829 9.309608 40 H 12.390269 11.378790 9.275685 8.418270 7.923427 41 H 9.917770 8.981348 6.849062 5.938973 5.478811 42 H 4.144756 2.665350 1.087123 2.177080 2.908143 43 H 3.900254 3.168008 1.093400 2.117567 3.550984 16 17 18 19 20 16 C 0.000000 17 C 1.346433 0.000000 18 C 2.416464 1.453961 0.000000 19 C 2.755321 2.366588 1.344980 0.000000 20 C 2.442959 2.734733 2.359846 1.331720 0.000000 21 C 2.636092 3.732628 4.058230 3.631791 2.650238 22 C 3.090797 4.137318 4.655362 4.585754 3.876530 23 C 4.717307 5.573249 6.314643 6.618037 6.136131 24 C 4.828354 5.572129 6.005381 6.185097 5.775192 25 C 6.087117 6.657033 6.902184 7.105851 6.843749 26 C 7.162912 7.720544 8.079718 8.393269 8.150265 27 C 8.370690 8.825323 9.051681 9.365711 9.214169 28 C 8.646603 9.002973 9.003535 9.226762 9.159921 29 C 7.790557 8.120980 7.973755 8.082270 8.028703 30 C 6.477322 6.906776 6.855283 6.938417 6.787316 31 C 10.013409 10.298336 10.215767 10.443263 10.444336 32 H 5.561179 6.184708 6.860835 6.453648 5.634461 33 H 5.549169 6.153426 6.028685 4.910541 3.897425 34 H 1.082964 2.109905 3.401139 3.837985 3.432856 35 H 3.303329 2.191873 1.088475 2.162041 3.331265 36 H 3.478290 4.388275 4.375733 3.700083 2.727557 37 H 5.537137 6.335497 7.166598 7.576997 7.139973 38 H 7.215601 7.847204 8.389658 8.767565 8.461575 39 H 9.235001 9.690711 9.989270 10.361404 10.210543 40 H 8.286144 8.528738 8.200402 8.226040 8.248199 41 H 5.925095 6.329616 6.127158 6.074020 5.923697 42 H 4.313667 5.252707 5.269974 4.253008 2.952577 43 H 4.671885 5.866791 6.283198 5.520792 4.195071 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889446 2.424021 0.000000 24 C 3.613504 2.216790 1.368130 0.000000 25 C 4.865411 3.587578 2.539604 1.475131 0.000000 26 C 6.098627 4.722048 3.021738 2.507079 1.401264 27 C 7.283857 5.974241 4.405094 3.778343 2.422012 28 C 7.450532 6.306124 5.207202 4.267447 2.792431 29 C 6.489408 5.518435 4.953957 3.764837 2.422048 30 C 5.127731 4.132244 3.772889 2.485694 1.400650 31 C 8.831539 7.726902 6.621069 5.705510 4.230506 32 H 6.302922 7.329213 9.053118 9.467228 10.897094 33 H 5.004385 6.455932 8.790450 8.600214 9.774271 34 H 2.961721 3.061182 4.264152 4.677286 6.023769 35 H 4.871055 5.274414 6.687668 6.291466 7.003202 36 H 1.085495 2.131791 4.486835 3.912322 4.945766 37 H 4.931673 3.482993 1.080119 2.212501 2.944767 38 H 6.293829 4.840715 2.721583 2.734503 2.162377 39 H 8.228636 6.868899 5.067114 4.654257 3.406319 40 H 6.951837 6.156568 5.897181 4.634957 3.406515 41 H 4.471702 3.734292 4.039983 2.676528 2.147024 42 H 2.751396 4.143531 6.477888 6.199785 7.344961 43 H 3.084930 4.113279 6.090405 6.132859 7.408635 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407591 1.400121 0.000000 29 C 2.790262 2.427789 1.398974 0.000000 30 C 2.415875 2.790768 2.407897 1.386857 0.000000 31 C 3.721765 2.455601 1.438076 2.455693 3.722906 32 H 11.919756 13.240229 13.622342 12.748773 11.372902 33 H 11.053132 12.175975 12.160690 11.019294 9.770223 34 H 6.953250 8.232149 8.680494 7.967988 6.638307 35 H 8.128538 8.984389 8.856099 7.845310 6.853535 36 H 6.264965 7.329778 7.313121 6.227941 4.937251 37 H 2.911328 4.245371 5.282059 5.311272 4.313301 38 H 1.084557 2.133320 3.385867 3.874730 3.403820 39 H 2.149154 1.084071 2.156510 3.408436 3.874813 40 H 3.874468 3.408587 2.155319 1.084230 2.150387 41 H 3.394210 3.874132 3.393863 2.147683 1.083428 42 H 8.604360 9.719712 9.744406 8.660275 7.392413 43 H 8.499615 9.715683 9.968789 9.065249 7.751025 31 32 33 34 35 31 C 0.000000 32 H 15.035613 0.000000 33 H 13.451335 4.168234 0.000000 34 H 10.077251 5.535122 6.123604 0.000000 35 H 9.982391 7.894442 7.019771 4.186019 0.000000 36 H 8.632463 6.869211 4.860577 3.972651 5.117557 37 H 6.624288 9.746876 9.768089 4.956047 7.481312 38 H 4.586827 11.772942 11.263982 6.845347 8.501881 39 H 2.673777 14.053729 13.154541 9.015680 9.904759 40 H 2.673985 13.224176 11.203562 8.584125 8.006846 41 H 4.600514 10.744657 8.888671 6.237810 6.164465 42 H 11.052890 5.194037 2.567931 4.798253 6.240315 43 H 11.330576 4.807527 3.518178 4.757830 7.295983 36 37 38 39 40 36 H 0.000000 37 H 5.560007 0.000000 38 H 6.614212 2.249166 0.000000 39 H 8.328824 4.697412 2.460374 0.000000 40 H 6.550612 6.333401 4.958905 4.301268 0.000000 41 H 4.134857 4.787073 4.295932 4.958191 2.483075 42 H 2.486737 7.484863 8.832292 10.686531 8.928439 43 H 3.237851 6.969145 8.526981 10.582956 9.506645 41 42 43 41 H 0.000000 42 H 6.577385 0.000000 43 H 7.127035 1.780559 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): 0.3272167 0.0637437 0.0618388 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97260 -25.28358 -25.27268 -19.67337 -14.86849 Alpha occ. eigenvalues -- -14.80845 -14.77832 -14.77321 -14.76584 -10.66275 Alpha occ. eigenvalues -- -10.66016 -10.64856 -10.63963 -10.62987 -10.62122 Alpha occ. eigenvalues -- -10.61171 -10.61096 -10.60768 -10.60164 -10.60075 Alpha occ. eigenvalues -- -10.60004 -10.59216 -10.58947 -10.58614 -10.57930 Alpha occ. eigenvalues -- -10.57839 -10.57750 -10.57173 -10.56749 -10.54591 Alpha occ. eigenvalues -- -8.31799 -6.23767 -6.23537 -6.23353 -1.38002 Alpha occ. eigenvalues -- -1.37209 -1.21936 -1.19280 -1.09427 -1.02926 Alpha occ. eigenvalues -- -1.02422 -1.01345 -0.98558 -0.96498 -0.95134 Alpha occ. eigenvalues -- -0.90873 -0.90550 -0.86498 -0.86188 -0.85458 Alpha occ. eigenvalues -- -0.84594 -0.81377 -0.74941 -0.73379 -0.72865 Alpha occ. eigenvalues -- -0.71596 -0.70935 -0.70711 -0.69503 -0.66356 Alpha occ. eigenvalues -- -0.65073 -0.64074 -0.63950 -0.63571 -0.61785 Alpha occ. eigenvalues -- -0.61449 -0.59782 -0.59466 -0.57675 -0.56947 Alpha occ. eigenvalues -- -0.56777 -0.56330 -0.54986 -0.53932 -0.53611 Alpha occ. eigenvalues -- -0.53163 -0.52213 -0.51398 -0.50900 -0.50831 Alpha occ. eigenvalues -- -0.50466 -0.49207 -0.49145 -0.47873 -0.47817 Alpha occ. eigenvalues -- -0.47247 -0.46384 -0.45402 -0.44751 -0.44523 Alpha occ. eigenvalues -- -0.44068 -0.43137 -0.42192 -0.42108 -0.40248 Alpha occ. eigenvalues -- -0.40143 -0.39229 -0.36738 -0.36405 -0.35803 Alpha occ. eigenvalues -- -0.35612 -0.34729 -0.34023 -0.33289 -0.32644 Alpha occ. eigenvalues -- -0.30845 -0.28544 -0.26830 Alpha virt. eigenvalues -- -0.06680 -0.03397 0.00118 0.01877 0.03659 Alpha virt. eigenvalues -- 0.04779 0.06475 0.07809 0.07872 0.08670 Alpha virt. eigenvalues -- 0.09645 0.11338 0.12808 0.14163 0.14887 Alpha virt. eigenvalues -- 0.15216 0.15774 0.16652 0.17437 0.17857 Alpha virt. eigenvalues -- 0.18243 0.19080 0.19388 0.20296 0.20619 Alpha virt. eigenvalues -- 0.20698 0.21669 0.22405 0.23031 0.23399 Alpha virt. eigenvalues -- 0.24071 0.24416 0.24876 0.25606 0.27191 Alpha virt. eigenvalues -- 0.27920 0.28547 0.29167 0.29376 0.29700 Alpha virt. eigenvalues -- 0.31215 0.32049 0.33386 0.34249 0.34380 Alpha virt. eigenvalues -- 0.36183 0.36696 0.37009 0.38883 0.39560 Alpha virt. eigenvalues -- 0.40053 0.40836 0.42142 0.43467 0.44181 Alpha virt. eigenvalues -- 0.44913 0.46983 0.47667 0.49758 0.51064 Alpha virt. eigenvalues -- 0.51653 0.52703 0.53869 0.54090 0.54244 Alpha virt. eigenvalues -- 0.55166 0.55819 0.56082 0.56736 0.57285 Alpha virt. eigenvalues -- 0.57999 0.58094 0.58569 0.59124 0.59361 Alpha virt. eigenvalues -- 0.60065 0.60381 0.60721 0.61551 0.61960 Alpha virt. eigenvalues -- 0.62448 0.62730 0.63219 0.63720 0.63998 Alpha virt. eigenvalues -- 0.64665 0.64776 0.64976 0.66449 0.66732 Alpha virt. eigenvalues -- 0.67640 0.68010 0.69452 0.69639 0.69990 Alpha virt. eigenvalues -- 0.70095 0.70583 0.71146 0.71743 0.72462 Alpha virt. eigenvalues -- 0.72863 0.73724 0.74757 0.75239 0.75580 Alpha virt. eigenvalues -- 0.76997 0.77397 0.78453 0.78845 0.80274 Alpha virt. eigenvalues -- 0.80782 0.81151 0.82122 0.82534 0.82900 Alpha virt. eigenvalues -- 0.83431 0.84023 0.84324 0.84652 0.86574 Alpha virt. eigenvalues -- 0.87077 0.87322 0.87546 0.88190 0.88853 Alpha virt. eigenvalues -- 0.89113 0.89303 0.89936 0.90404 0.90779 Alpha virt. eigenvalues -- 0.91096 0.91569 0.92059 0.92887 0.93426 Alpha virt. eigenvalues -- 0.94154 0.95361 0.95515 0.96066 0.97349 Alpha virt. eigenvalues -- 0.97799 0.98076 0.99057 1.00278 1.01265 Alpha virt. eigenvalues -- 1.02261 1.03018 1.03805 1.04516 1.05040 Alpha virt. eigenvalues -- 1.05664 1.07011 1.07468 1.08584 1.09157 Alpha virt. eigenvalues -- 1.11561 1.13802 1.14581 1.15329 1.15727 Alpha virt. eigenvalues -- 1.18009 1.18778 1.18955 1.20837 1.21917 Alpha virt. eigenvalues -- 1.23503 1.23980 1.25266 1.26631 1.27584 Alpha virt. eigenvalues -- 1.28443 1.29126 1.29803 1.30163 1.32113 Alpha virt. eigenvalues -- 1.33160 1.34350 1.35976 1.36821 1.37321 Alpha virt. eigenvalues -- 1.38401 1.38850 1.39623 1.40144 1.41087 Alpha virt. eigenvalues -- 1.42191 1.42953 1.43477 1.43738 1.44164 Alpha virt. eigenvalues -- 1.44518 1.45485 1.46828 1.47377 1.48061 Alpha virt. eigenvalues -- 1.48611 1.49304 1.49686 1.51277 1.52593 Alpha virt. eigenvalues -- 1.52756 1.53908 1.55661 1.56563 1.56841 Alpha virt. eigenvalues -- 1.57250 1.57466 1.58043 1.58610 1.60338 Alpha virt. eigenvalues -- 1.62690 1.65271 1.66584 1.69036 1.69754 Alpha virt. eigenvalues -- 1.70376 1.71029 1.71822 1.75037 1.75873 Alpha virt. eigenvalues -- 1.76490 1.77523 1.78956 1.79693 1.81524 Alpha virt. eigenvalues -- 1.82045 1.82617 1.84175 1.84688 1.84816 Alpha virt. eigenvalues -- 1.85992 1.86075 1.86881 1.87413 1.89321 Alpha virt. eigenvalues -- 1.90564 1.91194 1.91505 1.92138 1.93591 Alpha virt. eigenvalues -- 1.94066 1.95796 1.95943 1.96778 1.97100 Alpha virt. eigenvalues -- 1.98117 1.98160 1.98835 2.00060 2.00776 Alpha virt. eigenvalues -- 2.00963 2.01435 2.01765 2.02346 2.03687 Alpha virt. eigenvalues -- 2.04630 2.05138 2.05552 2.06057 2.07166 Alpha virt. eigenvalues -- 2.08105 2.09319 2.10237 2.10641 2.11955 Alpha virt. eigenvalues -- 2.13250 2.14541 2.14940 2.15682 2.15855 Alpha virt. eigenvalues -- 2.18220 2.18951 2.19481 2.20977 2.22068 Alpha virt. eigenvalues -- 2.22736 2.23267 2.24208 2.26471 2.27261 Alpha virt. eigenvalues -- 2.28430 2.29531 2.30665 2.30803 2.31479 Alpha virt. eigenvalues -- 2.32122 2.32683 2.33621 2.33775 2.35383 Alpha virt. eigenvalues -- 2.37209 2.38191 2.39134 2.40395 2.41118 Alpha virt. eigenvalues -- 2.41877 2.41985 2.42736 2.43516 2.44131 Alpha virt. eigenvalues -- 2.45146 2.46622 2.47278 2.47571 2.49297 Alpha virt. eigenvalues -- 2.50066 2.50831 2.51331 2.51850 2.52470 Alpha virt. eigenvalues -- 2.52962 2.55290 2.55879 2.56401 2.58534 Alpha virt. eigenvalues -- 2.58580 2.59890 2.60683 2.60953 2.61500 Alpha virt. eigenvalues -- 2.61913 2.63476 2.64275 2.64316 2.64917 Alpha virt. eigenvalues -- 2.65839 2.66208 2.66800 2.68637 2.69201 Alpha virt. eigenvalues -- 2.69526 2.70475 2.71434 2.72483 2.74984 Alpha virt. eigenvalues -- 2.75487 2.77272 2.78406 2.79200 2.80661 Alpha virt. eigenvalues -- 2.82034 2.84581 2.85487 2.85757 2.86541 Alpha virt. eigenvalues -- 2.87317 2.88647 2.90706 2.91173 2.93254 Alpha virt. eigenvalues -- 2.95807 2.97032 2.97985 3.02996 3.04973 Alpha virt. eigenvalues -- 3.05517 3.06097 3.06225 3.09631 3.12316 Alpha virt. eigenvalues -- 3.12916 3.16755 3.18287 3.19676 3.20170 Alpha virt. eigenvalues -- 3.24046 3.26234 3.26437 3.29491 3.35466 Alpha virt. eigenvalues -- 3.39049 3.39638 3.41561 3.45010 3.46709 Alpha virt. eigenvalues -- 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0.000000 -0.035736 9 N 0.004072 0.000022 0.000001 -0.000003 0.014679 -0.000004 10 N 0.000000 -0.000000 0.000548 0.000538 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000235 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001772 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.386376 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000001 -0.027163 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.001173 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000204 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 -0.000008 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000124 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000188 21 C -0.000065 0.000000 0.000000 -0.000000 -0.000030 0.001003 22 C 0.002012 -0.000002 -0.000000 0.000000 -0.000284 0.000288 23 C 0.361659 0.004742 0.000005 0.000001 0.000595 -0.000000 24 C -0.003939 -0.010690 -0.000165 -0.000161 -0.010684 0.000000 25 C -0.006096 -0.034279 0.002521 0.002696 -0.039030 0.000000 26 C 0.002617 0.373015 -0.025690 0.000524 0.004253 -0.000000 27 C 0.000126 -0.029934 0.379204 0.003650 0.000501 -0.000000 28 C -0.000000 0.003329 -0.039536 -0.040384 0.003465 0.000000 29 C 0.000003 0.000552 0.003583 0.379794 -0.032918 -0.000000 30 C -0.000199 0.004367 0.000577 -0.025896 0.378203 -0.000000 31 C 0.000000 -0.000196 -0.004611 -0.004744 -0.000178 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 0.001169 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 0.000064 0.001400 37 H 0.463655 0.001666 -0.000000 0.000000 -0.000007 0.000000 38 H 0.001666 0.537159 -0.003985 0.000015 -0.000125 0.000000 39 H -0.000000 -0.003985 0.515979 -0.000124 0.000014 0.000000 40 H 0.000000 0.000015 -0.000124 0.517198 -0.003946 -0.000000 41 H -0.000007 -0.000125 0.000014 -0.003946 0.520503 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.494099 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018432 43 1 S 0.000048 2 F -0.000000 3 F 0.000301 4 O -0.000004 5 H 0.000127 6 N -0.000139 7 N 0.000272 8 N -0.041904 9 N -0.000003 10 N 0.000000 11 C 0.000148 12 C 0.000841 13 C 0.387838 14 C -0.040872 15 C 0.005549 16 C -0.000080 17 C -0.000000 18 C 0.000000 19 C 0.000001 20 C 0.000058 21 C -0.003472 22 C -0.000063 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 0.000004 34 H -0.000008 35 H -0.000000 36 H 0.000536 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018432 43 H 0.507618 Mulliken charges: 1 1 S 0.341713 2 F -0.300747 3 F -0.290194 4 O -0.587459 5 H 0.379920 6 N -0.522866 7 N -0.337458 8 N -0.283154 9 N -0.502901 10 N -0.515219 11 C 0.221037 12 C 0.284992 13 C -0.093677 14 C 0.296755 15 C -0.133447 16 C -0.135483 17 C 0.323960 18 C -0.175062 19 C -0.128354 20 C 0.336108 21 C -0.155725 22 C 0.086538 23 C -0.390853 24 C 0.249113 25 C 0.065536 26 C -0.154644 27 C -0.112438 28 C 0.041215 29 C -0.106522 30 C -0.147441 31 C 0.258745 32 H 0.177380 33 H 0.200674 34 H 0.174117 35 H 0.174917 36 H 0.208567 37 H 0.202175 38 H 0.154324 39 H 0.171679 40 H 0.170842 41 H 0.164831 42 H 0.186867 43 H 0.201637 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.341713 2 F -0.300747 3 F -0.290194 4 O -0.207539 6 N -0.522866 7 N -0.337458 8 N -0.283154 9 N -0.502901 10 N -0.515219 11 C 0.398416 12 C 0.485666 13 C 0.294827 14 C 0.296755 15 C -0.133447 16 C 0.038634 17 C 0.323960 18 C -0.000145 19 C -0.128354 20 C 0.336108 21 C 0.052842 22 C 0.086538 23 C -0.188677 24 C 0.249113 25 C 0.065536 26 C -0.000320 27 C 0.059241 28 C 0.041215 29 C 0.064320 30 C 0.017390 31 C 0.258745 Electronic spatial extent (au): = 99977.9484 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1594 Y= -4.8886 Z= -2.6881 Tot= 6.4114 Quadrupole moment (field-independent basis, Debye-Ang): XX= -157.4462 YY= -246.6193 ZZ= -294.4759 XY= 25.0571 XZ= 31.8520 YZ= -69.3000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 75.4009 YY= -13.7722 ZZ= -61.6287 XY= 25.0571 XZ= 31.8520 YZ= -69.3000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -950.0543 YYY= -4798.1608 ZZZ= -6250.7217 XYY= -170.5799 XXY= -1174.4015 XXZ= -1070.9202 XZZ= -136.8412 YZZ= -2929.9712 YYZ= -2091.2311 XYZ= 297.6332 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7334.0176 YYYY= -71161.4454 ZZZZ= -116249.6228 XXXY= -6755.3730 XXXZ= -3829.3182 YYYX= -6549.9736 YYYZ= -37368.3378 ZZZX= -2522.9892 ZZZY= -58245.6203 XXYY= -10472.3184 XXZZ= -12140.8221 YYZZ= -39078.9602 XXYZ= -8095.3029 YYXZ= 1042.9948 ZZXY= -193.5849 N-N= 2.865897298944D+03 E-N=-9.837395726739D+03 KE= 1.742173662292D+03 Children are likely to live up to what you believe of them. -- Lady Bird Johnson Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Apr 2 06:24:01 2023. Job cpu time: 1 days 14 hours 39 minutes 47.3 seconds. Elapsed time: 0 days 9 hours 40 minutes 42.4 seconds. File lengths (MBytes): RWF= 267 Int= 0 D2E= 0 Chk= 26 Scr= 1